BEGIN IONS TITLE=CCMSLIB00012474560 PEPMASS=281.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=1,2-dehydroaspidospermidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]12CCCN3CC[C@]4([C@@]23[H])C(CC1)=NC5=C4C=CC=C5 INCHI=InChI=1S/C19H24N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,17H,2,5,8-13H2,1H3/t17-,18-,19-/m1/s1 INCHIAUX=FGFBHTJUUGUSCK-GUDVDZBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474560 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474560 SCANS=1 108.080719 0.331659 108.086998 0.06669 109.088745 0.507048 109.10096 0.063074 109.107613 0.034725 109.111832 0.030685 110.096375 0.894397 110.103577 0.191536 110.113831 0.047729 110.120872 0.039037 115.054108 0.041525 117.057472 0.06468 120.079773 0.037674 122.096886 0.070258 123.104202 0.066163 124.112076 1.0 124.119949 0.205572 124.130951 0.042783 124.138634 0.040914 127.053894 0.051851 128.062103 0.273706 128.07048 0.052691 129.069977 0.206469 129.077866 0.04647 130.065216 0.169397 130.071945 0.045206 136.112213 0.027196 138.127701 0.777781 138.135193 0.176171 138.146225 0.043422 138.15036 0.031706 138.155487 0.035283 142.064301 0.061617 142.078232 0.025068 143.072922 0.219663 143.08432 0.078594 144.081192 0.227124 153.069489 0.026692 154.064743 0.29592 154.074356 0.057511 155.072968 0.246014 155.08197 0.059008 156.080551 0.219897 156.088806 0.039718 157.088455 0.067693 158.09639 0.057347 167.072571 0.075567 168.080536 0.198989 170.096603 0.161408 170.106445 0.029595 180.07991 0.0377 180.084335 0.029411 182.095718 0.043951 193.088501 0.034391 194.096603 0.040696 196.111633 0.029448 206.096237 0.025109 208.110977 0.056778 209.107788 0.033173 END IONS BEGIN IONS TITLE=CCMSLIB00012474561 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-hydroxygeissoschizol [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OC1=CC=C(NC2=C3CCN4C2CC(CCO)/C(C4)=C\C)C3=C1 INCHI=InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,13,18,20,22-23H,5-9,11H2,1H3/b12-2- INCHIAUX=KLYKGWYHZKEJOS-OIXVIMQBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474561 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474561 SCANS=7 103.053146 0.039579 105.067871 0.082364 108.079796 0.025082 111.079704 0.029677 115.052872 0.30275 116.054886 0.067583 117.057556 0.193227 118.062065 0.040357 127.052727 0.041019 130.063797 0.062397 131.066483 0.040207 132.078827 0.140648 133.052582 0.026059 133.065048 0.025809 142.063553 0.060769 143.070618 0.070758 146.058746 0.095147 154.063812 0.033736 154.120682 0.076364 159.066254 0.101341 160.073929 1.0 161.077362 0.140233 166.121124 0.026063 170.059235 0.02757 172.073669 0.036633 174.089417 0.026433 183.066467 0.034165 184.073135 0.036498 196.074066 0.040738 210.088852 0.032283 222.089294 0.03079 236.105087 0.033048 END IONS BEGIN IONS TITLE=CCMSLIB00012474562 PEPMASS=467.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-hydroxyusambarine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]1(N(C)CCC2=C1NC3=C2C=CC=C3)C[C@@]4([H])C[C@]5([H])N(CCC6=C5NC7=C6C=C(O)C=C7)C[C@@H]4C=C INCHI=InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1 INCHIAUX=QYONROBEKPAESK-YBTNASEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474562 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474562 SCANS=8 105.068954 0.050383 106.064056 0.032099 108.079079 0.055663 108.083504 0.040471 115.052971 0.15805 116.054504 0.031679 117.060516 0.13721 118.065727 0.052874 120.078964 0.062259 122.059174 0.065584 122.092316 0.076394 127.052109 0.062117 128.057251 0.061235 129.067474 0.090206 130.064255 0.233031 131.069641 0.10834 132.079895 0.184093 133.069855 0.030531 134.058548 0.026876 134.093567 0.089836 142.063492 0.056425 143.071396 0.172914 144.079468 0.595513 144.18631 0.032929 145.08252 0.134777 146.061798 0.102656 147.068466 0.025634 154.064499 0.046036 155.071991 0.043891 156.08049 0.211072 157.082993 0.061915 158.094696 0.178538 159.071091 0.076416 160.07518 1.0 160.18663 0.054407 161.078003 0.190768 162.087173 0.02591 167.072189 0.072268 168.079727 0.095682 169.083832 0.065638 170.061096 0.02847 170.093246 0.076356 171.066513 0.028992 172.076874 0.116941 173.081863 0.059875 174.090042 0.131772 180.080078 0.088385 181.087585 0.045313 182.09288 0.072967 183.080963 0.029049 184.077408 0.082261 185.07309 0.044343 185.08606 0.038357 185.102341 0.029537 186.08963 0.105361 187.090195 0.050011 193.087585 0.042598 194.094482 0.052746 196.07637 0.036805 196.090988 0.038491 197.078918 0.066191 198.08371 0.10525 199.087265 0.077241 200.090729 0.039887 201.101166 0.060854 205.085815 0.02475 206.092453 0.050643 207.099686 0.046069 208.109375 0.07815 209.087112 0.025747 209.109375 0.027785 210.099838 0.026773 211.089142 0.025221 211.12355 0.054905 212.09671 0.032874 213.1008 0.053425 218.093475 0.033747 220.10321 0.03514 221.104019 0.041312 222.084244 0.036817 222.122314 0.043124 223.087982 0.152545 224.095535 0.088681 225.102707 0.057343 234.126404 0.029988 235.089157 0.035495 236.099152 0.037224 236.139297 0.026924 237.101486 0.358426 238.111084 0.189252 239.117706 0.07323 249.107315 0.058484 250.116776 0.093608 251.118439 0.100518 252.124664 0.08814 263.117676 0.083193 264.130646 0.053577 265.134583 0.091982 265.165649 0.115584 266.136353 0.035116 266.167114 0.034869 267.148773 0.669312 268.151978 0.24009 277.133453 0.037387 277.16806 0.059091 278.172455 0.032125 279.148865 0.190401 280.150635 0.076085 281.16214 0.034493 291.145569 0.048466 293.164185 0.034243 294.166199 0.027927 424.237305 0.451303 425.241364 0.36056 426.242462 0.050128 436.237518 0.17053 437.242859 0.132627 438.242065 0.026766 467.278442 0.07608 468.281219 0.089345 END IONS BEGIN IONS TITLE=CCMSLIB00012474563 PEPMASS=561.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-hydroxylanciferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(O1)C[C@]2(C3(COC(/C=C/C4=CC=CC=C4)=O)C(OC)=O)[C@@]1([C@]5([H])C[C@H]3[C@@]6(C(O6)C)CN5C)NC7=CC=C(O)C=C72 INCHI=InChI=1S/C31H32N2O8/c1-18-29(40-18)16-33(2)24-14-23(29)28(27(37)38-3,17-39-25(35)12-9-19-7-5-4-6-8-19)30-15-26(36)41-31(24,30)32-22-11-10-20(34)13-21(22)30/h4-13,18,23-24,32,34H,14-17H2,1-3H3/b12-9+/t18?,23?,24-,28?,29-,30?,31-/m0/s1 INCHIAUX=CPZIENPGBKGLGK-JRSFZCGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474563 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474563 SCANS=2 103.054146 47151.109375 103.060791 8324.460938 103.070793 1971.602051 103.077187 1726.640991 103.108452 533.009583 105.033989 523.198914 106.065559 2951.595947 107.073372 1237.03894 108.08046 1182.600952 109.052223 899.632812 110.059982 511939.09375 110.06649 66881.570312 110.084251 27753.779297 111.057343 1935.525024 118.065231 2912.034912 118.072411 590.196777 120.080818 3534.758057 120.087204 899.244812 121.08831 4907.062988 121.096817 887.302612 122.05954 1442.01001 122.06749 517.710999 122.096375 1148.845947 123.067863 2040.128052 124.074883 1344.842041 131.049118 133131.703125 131.056778 26329.960938 131.075195 5798.820801 134.059967 1056.029053 134.067764 511.335907 136.075516 560.854675 138.056839 585.633179 138.091339 117751.703125 138.099091 20664.740234 138.118408 5429.145996 146.06076 2955.254883 146.069366 677.293701 148.074646 2012.035034 148.083603 551.515808 150.091583 748.198792 158.059769 2786.98291 158.069229 648.785278 160.076645 1267.061035 162.056274 629.919983 170.060303 1098.000977 172.075134 1100.378052 172.08017 531.882019 176.071213 518.119202 178.086182 5673.055176 178.09581 1121.838013 180.100937 742.191528 182.06105 580.615723 184.073532 1573.911987 186.053772 1432.530029 186.058563 538.531616 190.089813 584.753174 192.100647 562.660278 194.060287 1957.083008 195.065765 743.572327 195.069733 1004.723999 196.037872 674.934998 196.075287 1666.089966 197.082993 513.097412 204.06517 1533.050049 204.077652 584.707092 208.075806 2291.145996 209.082947 1021.286987 210.055328 854.551208 210.091064 1413.899048 210.111542 824.138489 212.070862 693.059509 214.049606 562.173096 220.074371 1716.362061 221.08342 944.323303 222.054581 575.389404 222.091888 2445.414062 222.09874 684.28418 224.069489 1211.118042 224.105118 1249.040039 224.10997 698.0802 225.102631 915.801819 225.109756 629.07959 226.04953 510.912109 226.084732 539.520325 226.089432 547.710815 228.065506 1228.098022 230.080246 1354.253052 232.075775 641.651428 233.082397 1020.906982 234.091629 5192.270996 234.102661 665.116577 235.08548 558.377197 235.098541 873.510193 236.069748 1649.180054 236.079239 840.053101 236.107574 1429.079956 236.116989 696.480774 237.077316 769.80658 237.101669 621.141174 237.109924 579.339111 238.08551 753.393372 238.110046 777.86438 240.065048 6357.189941 240.074768 1842.19397 240.100555 681.921875 241.072693 7286.529785 241.083954 1120.0 241.100433 503.975403 246.088867 646.25708 247.096252 860.777771 248.072189 652.586426 248.09375 607.571106 248.106949 1661.776978 249.10141 4687.842773 249.111023 1659.969971 250.072281 598.780518 250.086761 2514.906006 250.110001 1637.172974 250.121964 807.680481 251.117386 3913.663086 251.128876 1323.449951 252.064743 2093.920898 252.076508 546.236511 252.093185 619.22583 252.103287 892.835571 253.135727 600.47522 254.081619 7462.111816 254.087646 1510.339966 254.093521 1363.08606 260.069427 649.866211 260.105408 1151.541992 261.101196 503.161102 262.087341 1071.428955 263.080505 521.68988 263.117371 2266.064941 263.126953 932.799316 264.101593 685.65802 264.125458 791.81073 265.096283 5654.766113 265.107727 1413.685059 265.132477 3027.058105 265.142853 658.253479 266.080963 520.983276 266.117249 554.125 267.111511 860.249329 268.060211 829.274719 268.096375 1951.368042 273.102234 635.224976 274.08844 556.889709 275.116974 660.1875 275.120636 513.448975 276.102936 1103.348999 276.126495 865.414978 277.096375 1717.991943 277.104828 527.958679 277.13385 3171.285889 277.142792 678.224976 278.08197 1630.686035 278.103333 1051.246948 279.112152 1617.633057 280.096863 827.643616 281.129364 1389.745972 282.109497 568.75 284.093048 796.02417 289.132355 536.754272 291.113892 5499.331055 291.125549 1567.604004 291.151489 798.759583 292.096771 996.532288 292.121063 967.448303 293.128876 838.026184 294.114563 628.045471 295.108154 504.5 297.060822 567.207214 297.12085 1285.031006 297.128723 626.535217 301.095367 661.039307 305.127411 561.151978 307.107117 1302.505981 309.124054 1232.95105 311.14032 638.37439 312.085419 989.02533 317.130859 515.031372 319.106476 500.058289 321.123291 818.44519 323.139404 3258.787109 323.155334 609.247375 325.151093 943.86438 335.135986 1055.432983 335.141724 728.631775 356.130554 566.888916 END IONS BEGIN IONS TITLE=CCMSLIB00012474564 PEPMASS=355.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-hydroxypericyclivine-N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C(C1)\[C@@H]2C[C@@]([N@@+]1([O-])[C@H]([C@H]2C(OC)=O)C3)([H])C4=C3C5=CC(O)=CC=C5N4 INCHI=InChI=1S/C20H22N2O4/c1-3-10-9-22(25)16-8-14-13-6-11(23)4-5-15(13)21-19(14)17(22)7-12(10)18(16)20(24)26-2/h3-6,12,16-18,21,23H,7-9H2,1-2H3/b10-3-/t12-,16-,17-,18-,22-/m0/s1 INCHIAUX=XWIYNECUZIBPEH-HPEPYMLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474564 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474564 SCANS=3 101.037064 0.030592 102.042801 0.032448 103.051933 0.245452 104.049454 0.139357 105.062103 0.135916 106.062958 0.544554 106.15612 0.032459 107.068756 0.173101 108.042252 0.050606 108.077431 0.137902 115.051872 0.368955 116.052597 0.174113 117.059929 0.40536 118.062988 0.330677 119.067085 0.067295 120.042648 0.064966 120.077202 0.130129 122.05793 0.122079 123.064453 0.046674 124.073425 0.043495 127.051674 0.33089 128.055176 0.167383 129.065323 0.185243 130.062698 0.564896 130.164963 0.031703 131.061935 0.042258 131.06842 0.20989 132.069382 0.02542 132.077118 0.210198 133.052185 0.187883 134.058029 0.324526 134.090637 0.035439 135.062668 0.030723 136.070847 0.046123 137.044739 0.030493 138.051254 0.027764 139.051559 0.089373 140.050461 0.072922 141.061951 0.05885 142.062592 0.088431 143.069824 0.114293 144.046341 0.128608 144.05864 0.029951 144.072601 0.13135 145.062286 0.139907 146.057968 1.0 146.166199 0.061364 146.200714 0.026186 147.064499 0.280705 148.070984 0.108305 150.053177 0.104546 151.058151 0.124811 152.057419 0.088853 152.066971 0.037911 153.063461 0.067587 154.063507 0.303787 155.065308 0.200762 156.075073 0.197275 157.076614 0.072285 158.059387 0.138535 159.065521 0.391445 160.072723 0.402839 161.07753 0.065405 162.083008 0.024874 164.067642 0.256168 165.072418 0.219266 166.065018 0.119326 166.07605 0.093633 166.082993 0.172657 167.070999 0.309643 168.076538 0.145623 169.076141 0.032731 170.057999 0.392198 170.174667 0.025283 171.064713 0.144954 172.073334 0.593059 172.190964 0.031208 173.079742 0.235093 174.088165 0.521692 174.207214 0.029165 175.091324 0.057555 176.068283 0.139131 177.065094 0.034786 178.067245 0.058101 178.080582 0.060142 179.074173 0.064465 180.078003 0.145261 181.081589 0.089107 182.065308 0.047211 182.078949 0.955243 182.19989 0.053603 183.066666 0.337697 183.077728 0.12655 184.069901 0.908162 184.187439 0.045238 185.07576 0.744789 185.193268 0.028582 186.083633 0.150987 187.087601 0.026044 189.068024 0.058021 190.068527 0.069472 190.083542 0.046834 191.071762 0.119341 192.077957 0.147887 193.081512 0.091819 194.082321 0.074064 195.073318 0.064728 196.073669 0.346774 197.078384 0.194009 198.083588 0.10417 199.083313 0.047287 200.0802 0.029031 202.069778 0.02664 203.072861 0.045959 204.0784 0.241497 205.082428 0.140561 206.088135 0.118756 207.073944 0.136079 208.075089 0.243558 209.080933 0.319669 210.088181 0.319953 211.091141 0.116709 212.094757 0.044599 215.075943 0.034086 216.076584 0.071793 217.08548 0.103739 218.090134 0.091187 219.089264 0.08843 220.075211 0.388602 221.080978 0.269729 222.086731 0.443278 223.092499 0.299846 224.102448 0.284724 225.105392 0.065305 228.074661 0.028926 229.078171 0.034189 230.087646 0.055953 231.090256 0.051043 232.081436 0.081021 233.082581 0.311766 234.087067 0.360977 235.088669 0.311906 236.100616 0.262842 237.104645 0.14375 238.118683 0.288396 239.124344 0.161787 240.126114 0.033149 244.085724 0.036134 246.088715 0.247818 247.091537 0.362846 248.096146 0.391943 249.09848 0.329165 250.112961 0.188563 251.116364 0.104698 252.120102 0.032588 254.082092 0.047215 258.082245 0.039803 259.091278 0.065316 260.102997 0.144914 261.103821 0.227121 262.113342 0.300407 263.116638 0.445132 264.119324 0.131498 265.129303 0.081597 268.095245 0.048303 269.100067 0.034086 272.092896 0.044502 273.098846 0.025698 274.093231 0.028801 275.093262 0.053949 276.094666 0.076771 277.129456 0.255437 278.133575 0.141095 279.144623 0.193914 280.147247 0.044474 287.115875 0.043674 288.105896 0.03332 289.107819 0.06786 290.112762 0.056298 291.11087 0.2051 292.110046 0.047415 293.099396 0.029387 295.139618 0.048985 305.12619 0.160642 306.131989 0.193408 307.129211 0.051948 309.122589 0.042813 321.134186 0.025314 322.141754 0.055094 323.137329 0.15126 324.141052 0.030891 337.151978 0.13486 338.1586 0.091316 339.163452 0.025376 355.162262 0.082856 END IONS BEGIN IONS TITLE=CCMSLIB00012474566 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-methoxyaffinisine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C1CN2[C@H]3C[C@H]/1[C@@H](CO)[C@@H]2CC4=C3N(C)C5=CC=C(OC)C=C45 INCHI=InChI=1S/C21H26N2O2/c1-4-12-10-23-19-9-16-15-7-13(25-3)5-6-18(15)22(2)21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,24H,8-11H2,1-3H3/b12-4-/t14-,17-,19+,20+/m1/s1 INCHIAUX=QWVWSERSLAJTNG-CGCZQXBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474566 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474566 SCANS=6 106.065125 0.067952 107.073006 0.061079 108.080795 0.247505 120.080811 0.232548 121.052231 0.053533 121.088692 0.07744 122.096458 0.045862 123.067963 0.365795 123.075607 0.030036 130.06514 0.043514 131.073059 0.089976 132.08075 0.051113 134.060059 0.028713 136.075745 0.279339 136.083755 0.025872 138.091537 1.0 138.108078 0.035004 138.119217 0.030143 143.072754 0.034206 144.080917 0.08638 145.088699 0.266172 145.096954 0.025387 146.096649 0.035321 156.080673 0.053894 157.088608 0.156404 158.060074 0.032099 158.096497 0.110954 159.067841 0.031 160.075775 0.070011 161.083618 0.033975 168.080856 0.115078 169.088669 0.071629 172.075912 0.084097 173.083618 0.228364 174.091415 0.120989 175.099045 0.026188 184.075623 0.037658 185.083618 0.121589 186.091446 0.142698 187.099274 0.113588 188.107071 0.244794 188.116379 0.025275 200.10704 0.189432 201.114868 0.041896 202.122635 0.060228 291.149414 0.029153 END IONS BEGIN IONS TITLE=CCMSLIB00012474567 PEPMASS=369.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=10-methoxy-pericyclivine-N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC1=CC=C2NC([C@@]3(C[C@H]4/C5=C\C)[H])=C(C[C@H]([N@+]3(C5)[O-])[C@H]4C(OC)=O)C2=C1 INCHI=InChI=1S/C21H24N2O4/c1-4-11-10-23(25)17-9-15-14-7-12(26-2)5-6-16(14)22-20(15)18(23)8-13(11)19(17)21(24)27-3/h4-7,13,17-19,22H,8-10H2,1-3H3/b11-4-/t13-,17-,18-,19-,23-/m0/s1 INCHIAUX=YYDKVVVFFQFPQC-GTIWWEPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474567 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474567 SCANS=5 103.050819 0.116362 104.047348 0.0934 105.05574 0.035287 105.062523 0.031403 106.061737 0.323503 107.068649 0.093054 108.041122 0.026618 108.077118 0.100372 115.050369 0.148448 116.053513 0.073766 117.054947 0.330694 118.060966 0.177776 119.06813 0.032014 120.040588 0.038834 120.075836 0.070278 122.055939 0.091882 123.064285 0.027691 124.071335 0.027431 127.049614 0.071603 128.052612 0.073756 129.061661 0.065503 130.060822 0.416713 131.068619 0.210441 132.040466 0.053164 132.075317 0.175962 133.050049 0.066905 134.055801 0.194232 134.088577 0.03081 136.07106 0.038322 140.048218 0.025115 141.054977 0.079497 142.060562 0.124218 143.068253 0.242127 144.074844 0.238251 145.049286 0.131692 145.079498 0.093163 146.05545 0.156414 147.063217 0.066463 148.070099 0.056089 150.049835 0.081459 151.055893 0.056503 152.056625 0.034958 152.064713 0.046129 153.05867 0.03484 154.060257 0.358827 155.064682 0.375274 156.071365 0.326959 157.080963 0.063116 158.056183 0.236612 159.063751 0.113511 160.070282 0.441433 161.07753 0.153207 162.084183 0.046206 164.065002 0.22028 165.070587 0.166065 166.062836 0.054004 166.080215 0.187245 167.06778 0.275988 168.073883 0.136036 169.064453 0.055098 170.06073 0.070756 171.062286 0.101229 172.07016 0.142831 173.077423 0.22231 174.085205 0.258706 176.064789 0.118455 178.064163 0.044422 178.078201 0.048965 179.068298 0.073291 180.074661 0.203465 181.081406 0.15983 182.068192 0.04563 182.075272 1.0 183.056519 0.396551 184.06636 0.315142 185.075745 0.073212 186.0849 0.390229 187.092453 0.183765 188.100296 0.589913 189.102722 0.028288 190.079025 0.066732 191.067429 0.109721 192.074036 0.173515 193.07959 0.168104 194.088501 0.207886 195.09227 0.126082 196.072021 0.063853 197.074982 0.106314 198.079178 0.518101 199.088577 0.543389 200.096207 0.083076 203.068939 0.041384 204.074524 0.206471 205.07962 0.166719 206.086044 0.204452 207.091751 0.147647 208.087448 0.090657 209.096924 0.084241 210.085297 0.164078 211.088516 0.085236 212.092331 0.059039 213.092056 0.038279 216.073242 0.049892 217.080307 0.153506 218.086838 0.192662 219.086746 0.203905 220.085907 0.155871 221.085602 0.084437 222.084625 0.137024 223.090546 0.143046 224.098053 0.167848 225.103714 0.04362 226.105591 0.039311 230.087189 0.074502 231.091965 0.095423 232.091721 0.12952 233.09874 0.187155 234.093658 0.172841 235.090668 0.132559 236.096817 0.215894 237.103149 0.159604 238.113068 0.253402 243.087509 0.035135 244.091797 0.036234 245.088882 0.028457 246.085159 0.096795 247.089462 0.163918 248.100327 0.197265 249.098938 0.169828 250.110977 0.189519 251.113663 0.092465 252.128098 0.283333 253.133453 0.162378 259.093506 0.04565 260.097473 0.119376 261.100525 0.198371 262.105377 0.265649 263.107422 0.20788 264.122284 0.146066 265.123444 0.080289 268.090027 0.042904 274.10907 0.074524 275.111572 0.128905 276.121887 0.282895 277.124847 0.36184 278.123047 0.074401 279.138702 0.082731 282.1026 0.046295 283.109955 0.027041 289.103271 0.0392 290.101135 0.063026 291.136292 0.230541 292.138123 0.112207 293.152863 0.233073 303.114441 0.060434 304.116028 0.089982 305.118164 0.247438 306.115234 0.027096 307.10614 0.028491 309.144592 0.039298 319.13266 0.178158 320.139191 0.215874 321.134033 0.027764 323.13031 0.041527 336.144348 0.077406 337.142548 0.200318 351.157501 0.223113 352.164215 0.09895 369.180389 0.089076 END IONS BEGIN IONS TITLE=CCMSLIB00012474568 PEPMASS=467.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=11-hydroxyusambarine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]1(N(C)CCC2=C1NC3=C2C=CC=C3)C[C@@]4([H])C[C@]5([H])N(CCC6=C5NC7=C6C=CC(O)=C7)C[C@@H]4C=C INCHI=InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-24-22-9-8-20(35)16-26(22)32-30(24)28(34)15-19(18)14-27-29-23(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1 INCHIAUX=DGQWMSVZRIPJMR-YBTNASEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474568 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474568 SCANS=11 105.069626 0.050225 106.067627 0.032521 108.081383 0.107914 115.054543 0.128668 116.056061 0.027221 117.062187 0.120987 118.065758 0.052887 120.081047 0.070948 122.060066 0.069977 122.094223 0.078438 127.054184 0.03738 128.060196 0.044791 129.069366 0.074463 130.065979 0.183853 131.069885 0.051973 132.080627 0.136118 133.070633 0.036556 134.060165 0.107978 134.090393 0.046445 134.094421 0.06059 142.06572 0.048852 143.073395 0.10085 144.080841 0.504558 144.186981 0.028211 145.083298 0.104361 146.061371 0.076965 147.067657 0.02612 154.065689 0.0322 155.07225 0.031963 156.081039 0.152014 157.085739 0.050627 158.095932 0.111413 159.068649 0.051333 160.075943 1.0 160.187515 0.032079 161.079315 0.192857 162.09079 0.041155 167.073776 0.064043 168.0802 0.087753 169.083588 0.042369 170.094437 0.057558 172.077484 0.118218 173.081406 0.043468 174.090775 0.08434 180.080872 0.057926 181.087509 0.040189 182.094971 0.04943 183.075836 0.026501 184.07663 0.062639 185.075485 0.040828 186.090897 0.077003 187.090637 0.04059 194.096329 0.047838 195.099442 0.02515 196.1073 0.025023 197.081177 0.044026 198.084503 0.070914 199.087296 0.055867 200.095749 0.032482 201.104004 0.037684 206.093964 0.030906 208.109222 0.05907 210.096146 0.031341 211.093338 0.032608 211.123093 0.027932 213.103928 0.041561 215.117508 0.032446 222.085159 0.036595 222.125641 0.030687 223.089828 0.098484 224.095886 0.06251 225.102631 0.05074 234.125137 0.027684 236.10022 0.041847 237.102585 0.239828 238.109802 0.110889 239.119293 0.055666 249.106018 0.038042 250.117508 0.062362 251.11824 0.057038 252.126266 0.05209 263.1185 0.059979 264.124237 0.026808 265.135498 0.063357 265.167542 0.102759 266.138733 0.025592 266.16922 0.049383 267.149506 0.510024 268.152985 0.205084 269.159271 0.026428 277.169495 0.071366 278.170868 0.031484 279.150055 0.14656 280.1521 0.05526 281.162537 0.027434 291.149628 0.026926 293.164307 0.033113 424.238037 0.310325 425.241425 0.238166 426.244507 0.031166 436.238251 0.122204 437.241089 0.09821 467.279633 0.047073 468.282257 0.039659 END IONS BEGIN IONS TITLE=CCMSLIB00012474569 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=11-methoxyyohimbine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=C(OC)C=C5 INCHI=InChI=1S/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16-,18-,19-,20+/m0/s1 INCHIAUX=DBCVUIBEXPYXAJ-SDVLLTEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474569 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474569 SCANS=12 106.065544 0.034838 115.054016 0.064051 117.067398 0.090289 130.064896 0.185739 131.072357 0.387525 132.075043 0.061169 134.095947 0.03797 142.065033 0.034078 143.072754 0.198075 144.078217 0.051517 146.061646 0.02494 147.076447 0.028757 158.061096 0.032596 159.067551 0.318795 160.073471 0.087114 161.081619 0.028169 162.090683 0.034176 172.075546 0.039006 173.082626 0.035011 174.091064 1.0 174.207962 0.058438 175.094345 0.171696 187.098648 0.040106 188.105652 0.030155 212.127579 0.12397 224.128098 0.041132 385.212433 0.060554 END IONS BEGIN IONS TITLE=CCMSLIB00012474570 PEPMASS=353.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=11-hydroxytabersonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=C(NC2=C3C=CC(O)=C2)[C@]43[C@@]5([C@](CC)(C1)C=CCN5CC4)[H])OC INCHI=InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1 INCHIAUX=FXUFRJQCBVSCRZ-ACRUOGEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474570 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474570 SCANS=9 105.068428 0.032284 106.063446 0.109511 107.076088 0.080258 108.079346 0.169752 115.052589 0.029769 117.064018 0.046819 120.078972 0.040906 122.09446 0.087438 127.051666 0.037995 129.067856 0.083175 130.063248 0.028175 132.077682 0.038745 134.093872 0.108561 136.109985 0.176931 144.047134 0.029507 145.063095 0.035726 146.058945 0.105689 154.062637 0.036223 156.078049 0.107873 158.061218 0.068777 159.068069 0.063057 160.073318 0.112709 166.062698 0.148654 167.070129 0.100046 170.057556 0.107542 171.065765 0.082829 172.072159 0.209991 183.064957 0.197584 184.073196 1.0 186.086609 0.172389 187.084091 0.043077 212.067673 0.178209 220.073105 0.025274 222.086288 0.026443 234.087341 0.027443 235.087341 0.066024 236.095276 0.036036 237.102783 0.046727 248.099045 0.029313 249.10025 0.075463 250.107864 0.044033 251.114029 0.034635 263.112976 0.136228 265.129211 0.161846 279.144318 0.026345 291.114014 0.048261 END IONS BEGIN IONS TITLE=CCMSLIB00012474572 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=12-methoxyvoaphylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@]12CCC3=C(C4=CC=CC(OC)=C4N3)CCN(C[C@@H]5[C@H]2O5)C1 INCHI=InChI=1S/C20H26N2O2/c1-3-20-9-7-15-13(8-10-22(12-20)11-17-19(20)24-17)14-5-4-6-16(23-2)18(14)21-15/h4-6,17,19,21H,3,7-12H2,1-2H3/t17-,19-,20+/m1/s1 INCHIAUX=NQTJOYVQYNTTED-RLLQIKCJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474572 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474572 SCANS=13 103.054184 0.034807 105.069672 0.1241 106.065002 0.091276 107.072914 0.339012 107.079926 0.052205 107.085938 0.081864 108.080803 0.362067 108.087929 0.047789 110.060272 0.093135 110.096466 0.183664 110.1035 0.038018 111.068192 0.032478 111.08046 0.054492 112.076103 0.049221 112.111977 0.04651 115.05439 0.098636 117.057167 0.102364 118.06514 0.085433 120.080917 0.08459 121.088524 0.08463 122.096481 0.481857 122.10392 0.07421 123.068054 0.032263 123.080536 0.050167 124.075752 0.101928 124.112015 0.172291 125.083374 0.084929 126.091667 0.065513 126.127388 0.116514 127.05426 0.080713 128.062347 0.052351 129.06987 0.064649 130.06517 0.267539 130.073013 0.043778 131.072983 0.284357 131.081253 0.044558 132.044189 0.040555 132.080994 0.049333 134.096481 0.069935 136.075317 0.039362 136.112167 0.283355 138.091385 0.09439 140.107178 0.092169 141.069885 0.033384 142.064987 0.115123 143.072983 0.206996 143.080856 0.03885 144.056839 0.112149 144.080704 0.349706 144.089584 0.057284 145.052155 0.249091 145.061234 0.039799 145.088654 0.153443 146.059967 0.136729 147.067703 0.102109 147.079788 0.032912 148.112625 0.041255 154.06517 0.400093 154.073074 0.068056 154.122543 0.246617 154.131805 0.041446 155.072906 0.1581 156.080673 0.227162 156.089249 0.039751 157.088486 0.209609 158.059891 0.305956 158.071381 0.084245 158.096069 0.060931 159.067886 0.88766 159.076843 0.136887 159.097305 0.038612 160.07576 0.424156 160.084351 0.059484 166.065155 0.061993 167.072983 0.123379 168.080811 0.24308 168.089172 0.040923 169.088898 0.089414 170.059921 0.241213 170.069229 0.038639 170.096359 0.035629 171.067749 0.398966 171.076813 0.078147 172.075775 0.46199 172.084824 0.069273 173.083542 1.0 173.092239 0.172547 173.110443 0.035978 174.091232 0.718174 174.100281 0.112903 180.080643 0.078397 181.089066 0.059868 182.059784 0.072157 182.096634 0.079563 183.067947 0.130568 184.075668 0.290278 185.083176 0.342235 185.092468 0.058597 186.091171 0.418549 186.100632 0.079409 187.098953 0.224954 187.107254 0.036307 188.106949 0.346723 188.115723 0.061624 193.088745 0.033355 194.096695 0.064444 195.067825 0.065151 196.075714 0.128711 196.111618 0.036672 197.083817 0.154022 198.091003 0.301798 198.100754 0.042867 199.098923 0.083029 200.106873 0.139934 206.095474 0.037046 208.111694 0.041934 209.083237 0.077225 210.091232 0.203257 210.101089 0.035447 211.099167 0.099603 212.106918 0.272387 212.116684 0.048268 222.091064 0.074843 223.099426 0.073932 224.107407 0.124421 225.11438 0.046997 226.122559 0.10665 227.130386 0.038992 234.091431 0.041323 236.106537 0.128641 237.114059 0.061328 238.123199 0.065446 240.138397 0.048174 250.123032 0.068512 265.133636 0.039775 END IONS BEGIN IONS TITLE=CCMSLIB00012474573 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=14-dehydro-vincamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=CC=C5)N4[C@](C(OC)=O)(O)C2)CC3 INCHI=InChI=1S/C21H24N2O3/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/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=BQGJXFQCMYJENQ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474573 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474573 SCANS=15 103.053429 0.05538 105.068634 0.035214 106.06469 0.037859 107.073128 0.04229 108.079956 0.152176 115.05307 0.106282 117.065193 0.125179 118.063927 0.046849 121.069016 0.030565 121.074608 0.036541 122.095192 0.038076 127.053268 0.068786 128.053329 0.067608 130.064636 0.112198 132.079514 0.031911 142.065231 0.031761 143.071945 0.140398 144.079971 1.0 150.090546 0.118314 154.064056 0.105748 156.077469 0.055185 167.072021 0.197457 168.079498 0.147221 169.078781 0.032715 171.090866 0.236484 180.079926 0.091784 181.084488 0.050224 182.093262 0.033246 186.090302 0.031636 191.073181 0.0493 192.080002 0.068736 193.087158 0.093863 194.094864 0.05622 204.080109 0.073752 205.087967 0.02507 206.093872 0.048956 207.099457 0.030365 208.107681 0.066673 210.112152 0.092769 216.079742 0.067202 217.087433 0.250424 218.094742 0.138653 220.104294 0.025756 221.108368 0.040597 222.123795 0.043022 228.101212 0.144754 230.094955 0.079822 231.101791 0.078446 232.109467 0.086051 238.086014 0.027839 245.106308 0.066083 246.124832 0.128464 247.130203 0.126598 251.093246 0.039227 251.152008 0.048228 252.101395 0.136968 274.120728 0.038033 275.092712 0.028799 275.153381 0.03665 276.101013 0.067456 277.107239 0.055685 289.099915 0.030303 290.11441 0.066781 293.162262 0.026647 305.127716 0.144666 306.146423 0.399074 335.17453 0.176475 353.185089 0.086735 END IONS BEGIN IONS TITLE=CCMSLIB00012474574 PEPMASS=383.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=14,15-Dehydrovincine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=C(OC)C=C5)N4[C@](C(OC)=O)(O)C2)CC3 INCHI=InChI=1S/C22H26N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h5-7,9,12,19,26H,4,8,10-11,13H2,1-3H3/t19-,21+,22+/m1/s1 INCHIAUX=HTWQPFKEAAOZFQ-HJNYFJLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474574 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474574 SCANS=14 108.08078 0.198182 121.064598 0.100371 122.096405 0.059295 131.073074 0.187976 143.072998 0.111994 150.091446 0.161738 155.072876 0.10293 159.067902 0.343329 159.075974 0.064511 160.075684 0.110719 167.072647 0.064054 172.075455 0.073558 174.091354 1.0 174.099838 0.167002 183.06781 0.098048 184.075806 0.06844 198.091034 0.097077 201.102112 0.091407 210.091263 0.0622 223.098892 0.058918 224.107071 0.065595 234.091263 0.067994 238.122086 0.085219 239.093964 0.062049 247.098877 0.098289 248.106735 0.11105 254.080978 0.211407 261.114227 0.076599 262.122406 0.150897 267.088318 0.101705 275.118103 0.081351 276.137787 0.095077 277.133087 0.08202 277.145264 0.072638 282.112244 0.07984 292.096466 0.2028 306.112427 0.103887 320.115845 0.067921 320.126984 0.123589 321.135376 0.076404 335.138428 0.227595 335.149139 0.064882 336.159302 0.072394 END IONS BEGIN IONS TITLE=CCMSLIB00012474575 PEPMASS=671.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-demethoxy-20-epi-serpentinine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(CCC2=C3NC4=CC=CC=C24)[C@@]3([H])CC/1([H])[C@H](CC5=C[N+]6=C(C7=C5C8=C(N7)C=CC=C8)C[C@@]([H])(C9(C6)[H])C(C(OC)=O)=CO[C@H]9C)C(O)=O INCHI=InChI=1S/C41H42N4O5/c1-4-23-18-44-14-13-26-25-9-5-7-11-33(25)42-38(26)35(44)16-28(23)30(40(46)47)15-24-19-45-20-31-22(2)50-21-32(41(48)49-3)29(31)17-36(45)39-37(24)27-10-6-8-12-34(27)43-39/h4-12,19,21-22,28-31,35,42H,13-18,20H2,1-3H3,(H,46,47)/p+1/b23-4-/t22-,28?,29-,30-,31?,35-/m0/s1 INCHIAUX=NBELMQCKRXNUKN-SIDIYQPHSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474575 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474575 SCANS=16 132.085129 0.026402 140.065811 0.030288 143.072098 0.03014 144.081009 0.107872 144.090012 0.038098 169.075195 0.055036 184.075577 0.027905 192.101135 0.026633 221.105865 0.094867 221.114365 0.027669 223.120773 0.025417 225.134308 0.049957 234.113235 0.03099 235.123215 0.033574 236.134354 0.026001 245.105148 0.031209 249.138092 0.146287 249.146667 0.035002 250.144958 0.060448 251.153351 1.0 251.164658 0.207287 251.17897 0.042556 251.188004 0.043953 251.192413 0.027881 254.104218 0.036925 275.115967 0.045359 288.0867 0.04091 291.114563 0.083377 302.106842 0.025989 303.112061 0.085975 305.12973 0.030485 306.091614 0.03287 315.109161 0.065384 315.116669 0.079812 315.128632 0.038648 316.081757 0.037419 316.106506 0.048978 317.093964 0.03935 323.176147 0.050578 331.107666 0.048958 333.123718 0.034475 333.160858 0.03797 335.176117 0.034996 343.106201 0.148035 343.111481 0.139078 343.123993 0.025845 343.142914 0.05398 343.154816 0.026513 345.122528 0.033954 345.157013 0.027225 348.14679 0.047993 348.15094 0.059443 353.164001 0.036911 359.105865 0.054773 360.109497 0.035166 361.114288 0.038729 361.145355 0.026903 361.155731 0.408434 361.169403 0.12726 361.188049 0.039302 361.196136 0.040858 371.099335 0.028955 373.118683 0.126286 373.131012 0.035171 375.134521 0.236669 375.166748 0.062381 375.172638 0.029577 376.142181 0.032685 376.152649 0.029959 379.144775 0.044919 389.146667 0.058039 403.123718 0.029882 405.105774 0.035627 405.147675 0.032673 410.151733 0.028098 419.154602 0.160831 419.161682 0.07204 421.177673 0.176762 421.191528 0.05138 423.153168 0.039512 425.148773 0.046865 425.1828 0.039142 453.161926 0.030485 483.2099 0.036532 487.214874 0.029242 574.10614 0.029203 580.191833 0.035041 618.219543 0.031875 621.25238 0.057725 625.280396 0.197443 639.301453 0.029949 671.321716 0.13808 671.331543 0.210211 671.344604 0.031239 736.290833 0.03293 779.284485 0.026964 780.326294 0.037879 813.704956 0.030711 813.714661 0.026886 END IONS BEGIN IONS TITLE=CCMSLIB00012474576 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epi-14-dehydrovincamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@@]12C=CCN3[C@]1([H])C4=C(C5=C(C=CC=C5)N4[C@@](C(OC)=O)(O)C2)CC3 INCHI=InChI=1S/C21H24N2O3/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/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21-/m1/s1 INCHIAUX=BQGJXFQCMYJENQ-HLAWJBBLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474576 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474576 SCANS=17 108.080742 0.055992 117.069817 0.059565 118.0653 0.045062 127.054298 0.045385 130.06514 0.108763 143.0728 0.101954 144.080826 1.0 144.08876 0.104225 144.105911 0.040707 154.065002 0.10739 167.072861 0.142526 168.080658 0.228976 171.09169 0.126443 180.080643 0.131304 181.088608 0.078845 182.096527 0.084032 192.08078 0.053283 193.088364 0.129962 194.096252 0.097411 206.096405 0.073198 207.104034 0.06209 208.111938 0.095805 210.090958 0.057632 217.088455 0.085935 218.09642 0.089895 220.111908 0.040629 221.107407 0.040037 222.127502 0.046223 231.104111 0.047911 232.111572 0.061313 246.12709 0.04891 252.102066 0.05739 276.101868 0.064797 290.117401 0.050372 END IONS BEGIN IONS TITLE=CCMSLIB00012474577 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epi-dregamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]([C@]2([H])C(OC)=O)([H])CC3=C(C(CC2[C@H](CC)C1)=O)NC4=CC=CC=C43 INCHI=InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14?,17+,19+/m0/s1 INCHIAUX=FFVRRQMGGGTQRH-LYFCDWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474577 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474577 SCANS=18 103.054123 0.096048 106.06488 0.035591 107.072906 0.200914 108.080864 0.097659 110.059982 0.10953 115.054115 0.105737 116.049255 0.029762 117.057159 0.113953 122.09642 1.0 122.103645 0.096139 122.122017 0.057197 127.054001 0.064956 128.04953 0.074821 128.061905 0.104425 129.069809 0.110874 130.065018 0.408609 130.071915 0.051698 138.054855 0.368599 138.062515 0.044313 142.064926 0.025085 143.072952 0.044971 144.08046 0.058108 150.091202 0.050365 152.061646 0.030076 152.070465 0.274236 152.078568 0.04123 155.07254 0.031913 156.080643 0.039851 158.059692 0.052169 165.069687 0.048532 166.065048 0.089716 166.08638 0.044492 167.07283 0.522713 167.0811 0.070456 167.102448 0.027729 168.080521 0.21188 168.088318 0.030796 168.101395 0.032866 179.072235 0.024658 180.080704 0.292729 180.08844 0.038649 182.096237 0.037624 183.067871 0.025953 191.072739 0.073589 192.080795 0.05881 193.088303 0.063023 194.096176 0.086901 196.075668 0.03034 204.080444 0.07247 206.095978 0.056955 217.088486 0.027104 220.07515 0.029538 233.107773 0.02785 END IONS BEGIN IONS TITLE=CCMSLIB00012474578 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epiochropamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(C)[C@@H]2CC(C3=CC=CC=C3N4C)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O INCHI=InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15-,18+,20+/m0/s1 INCHIAUX=MGXLBYVOYDYHHV-NMHDMCSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474578 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474578 SCANS=19 106.065147 0.032604 107.072708 0.034668 108.080582 0.026439 118.064941 0.032713 120.080589 0.169164 120.087646 0.031414 121.088173 0.054307 122.096375 0.058286 136.075943 0.032735 138.091095 0.025176 143.073059 0.032062 144.080734 0.241278 144.088364 0.041088 148.075302 0.05068 150.09079 0.028065 151.062576 0.087806 158.096451 0.038693 164.070389 0.136189 164.078384 0.029605 165.078369 0.488066 165.086395 0.085463 166.049866 0.039603 166.085999 0.278735 166.094482 0.045321 170.096054 0.028863 178.086197 0.494349 178.094543 0.078001 180.065247 0.049563 180.101852 1.0 180.110184 0.179351 180.127579 0.054925 181.072891 0.077505 181.087814 0.032891 186.091141 0.045157 194.096329 0.033381 196.096848 0.160474 196.105881 0.038568 END IONS BEGIN IONS TITLE=CCMSLIB00012474579 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epiperivine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN[C@@H]2CC(C3=CC=CC=C3N4)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O INCHI=InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16+,18+/m0/s1 INCHIAUX=NKTORRNHKYVXSU-BCVQMBCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474579 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474579 SCANS=20 103.054764 0.107877 104.049774 0.11727 105.069168 0.164106 106.064873 0.44059 106.071068 0.116199 107.048988 0.067811 107.073593 0.108863 108.080688 0.113695 115.054062 0.174836 117.057655 0.090594 117.069572 0.113983 118.064049 0.058022 119.085564 0.057201 120.081879 0.10324 122.059265 0.178886 124.075294 0.16059 127.055244 0.061613 128.048996 0.06524 128.062149 0.066247 129.071167 0.149741 130.065338 1.0 130.07254 0.209614 130.082733 0.047597 132.079559 0.116777 134.060349 0.051703 134.097275 0.057645 136.076218 0.050244 142.06456 0.061506 143.073029 0.11975 144.0811 0.142222 148.076691 0.108486 151.062622 0.705298 151.07103 0.090118 154.064148 0.147756 156.080978 0.152885 156.086349 0.054978 162.092026 0.057485 164.070709 0.208898 166.066452 0.097186 166.086411 0.715217 166.097031 0.129669 166.107605 0.048827 167.072937 0.148689 168.080688 0.081395 170.06073 0.094179 179.08551 0.068727 180.082047 0.185283 184.076401 0.056031 193.088928 0.098475 204.080139 0.095894 205.086899 0.102484 206.097412 0.080239 207.067535 0.048524 207.101822 0.055536 208.113892 0.053834 217.087646 0.090497 218.096497 0.051431 219.102615 0.053045 220.075516 0.052017 220.112457 0.049871 232.100998 0.04965 233.081711 0.054259 248.107285 0.050262 END IONS BEGIN IONS TITLE=CCMSLIB00012474580 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epivobasine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(C)[C@@H]2CC(C3=CC=CC=C3N4)=C4C(C[C@@H]/1[C@H]2C(OC)=O)=O INCHI=InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19+/m0/s1 INCHIAUX=TYPMTMPLTVSOBU-ZIVQDLDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474580 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474580 SCANS=21 105.069145 0.034046 106.065231 0.034592 107.0728 0.05431 108.08017 0.033692 115.053452 0.027533 117.056473 0.02972 118.064369 0.026698 120.080673 0.12977 120.08857 0.02491 121.088379 0.043923 122.09639 0.224029 122.103127 0.049228 129.069794 0.032952 130.065186 0.348364 130.072647 0.070225 136.075516 0.045416 138.0914 0.046864 144.080933 0.073464 148.07576 0.04545 151.062347 0.03802 154.064835 0.138313 154.073364 0.029292 155.073151 0.034195 156.080536 0.051072 162.090714 0.030263 164.071045 0.042604 165.078278 0.45533 165.08699 0.091686 165.102875 0.025027 166.064758 0.05912 166.085892 0.278691 166.095169 0.027184 167.072708 0.124952 170.059479 0.034309 172.074921 0.068231 178.085617 0.338176 178.093674 0.041488 180.10173 1.0 180.110748 0.18323 180.133011 0.04509 181.087723 0.066305 183.068359 0.038631 184.075287 0.046567 191.073151 0.026474 192.080002 0.04128 193.088654 0.057835 194.096268 0.080271 204.080505 0.077474 205.088669 0.072389 206.096237 0.097263 207.104416 0.13149 207.112839 0.029684 219.103882 0.026956 220.111465 0.075886 222.12764 0.051291 233.083145 0.04482 END IONS BEGIN IONS TITLE=CCMSLIB00012474581 PEPMASS=453.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=18,19-dihydrousambarine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12C[C@@](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)([H])[C@@H](CC)CN1CCC6=C2NC7=C6C=CC=C7 INCHI=InChI=1S/C30H36N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h4-11,19-20,27-28,31-32H,3,12-18H2,1-2H3/t19-,20-,27-,28-/m0/s1 INCHIAUX=QMPMOSMXZGIBBR-DXBSEXLMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474581 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474581 SCANS=22 106.06546 0.027311 108.081108 0.035015 110.096565 0.076809 115.054176 0.042485 117.067467 0.079614 118.067406 0.02955 122.095985 0.026101 124.111511 0.03684 127.053925 0.045783 128.059158 0.057526 129.069794 0.069058 130.065994 0.132878 131.07225 0.040158 132.080856 0.028999 134.097351 0.029246 136.111572 0.045014 143.073959 0.152381 144.080872 1.0 144.186798 0.037887 145.084061 0.192391 154.065109 0.042754 155.072662 0.046872 156.080338 0.137174 157.085236 0.049234 158.096497 0.194878 159.099487 0.044088 167.072922 0.050376 168.080444 0.100834 169.082184 0.059802 170.09584 0.107496 171.096725 0.04366 180.080841 0.059176 181.085297 0.04422 182.092056 0.086534 183.094269 0.04891 184.106613 0.026964 194.095581 0.048167 195.099136 0.041167 196.10881 0.043437 197.110001 0.040281 206.093338 0.040687 207.096024 0.048872 208.108047 0.055606 209.110046 0.043403 210.125473 0.031301 221.109253 0.084911 222.116638 0.044233 223.123108 0.037632 224.143204 0.082849 225.140991 0.074457 235.123795 0.054619 236.139526 0.071082 237.141418 0.049341 238.155975 0.032903 249.13858 0.051797 250.148865 0.031154 251.153961 0.056081 252.158798 0.031479 253.169174 0.078729 265.169281 0.097494 266.173126 0.041838 267.184875 0.088598 268.187927 0.039395 279.185791 0.078179 280.189697 0.032151 410.259155 0.187548 411.26181 0.142931 422.258667 0.143676 423.262482 0.115033 453.30191 0.032445 454.303009 0.032029 END IONS BEGIN IONS TITLE=CCMSLIB00012474582 PEPMASS=651.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=18-hydroxyisosungucine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C([C@@]2([H])C[C@]34C5=CC=CC=C5N(C(C=C6)=O)[C@@]3([H])[C@]6([H])[C@H]7C[C@@H]4N2C/C7=C/C)C=C([C@H](/C(C8)=C\CO)C[C@@H]9N8CC%10)[C@@]%11([H])[C@]9%10C%12=CC=CC=C%12N%111 INCHI=InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-13,17,25-27,29,34-36,38-39,47H,14-16,18-22H2,1H3/b23-2-,24-13-/t25-,26-,27-,29?,34+,35-,36-,38-,39-,41+,42+/m0/s1 INCHIAUX=AJUAZNUVBAVUAY-INLXSERXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474582 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474582 SCANS=23 108.080696 0.056145 144.080582 0.025203 220.080551 0.069323 221.084274 0.042196 222.093521 0.041589 232.108749 0.033047 234.094742 0.033448 236.109283 0.025152 274.12323 0.091658 275.126129 0.069528 317.164856 0.036797 318.168152 0.03302 514.249023 0.046302 515.253052 0.120371 516.256531 0.024887 651.336121 0.089605 652.337219 1.0 653.341309 0.269823 END IONS BEGIN IONS TITLE=CCMSLIB00012474583 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=19,20-dehydroervatamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN(C1)C/C([C@]([C@]1(C(OC)=O)C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O)=C\C INCHI=InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3/b13-4+/t16-,21-/m0/s1 INCHIAUX=NFUNVPXUVUEVKF-CSUVEVHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474583 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474583 SCANS=27 103.04969 0.109307 106.060616 0.027507 107.068497 0.20872 110.090614 0.032012 115.049553 0.02844 117.059662 0.030329 120.07608 0.287872 121.083336 0.043568 122.091705 0.324817 127.049217 0.073655 128.047836 0.08 129.063293 0.039193 130.060333 1.0 130.161911 0.042979 134.091583 0.115852 135.098984 0.05136 138.086456 0.331583 143.06842 0.030797 144.038651 0.049039 144.074768 0.112827 154.06041 0.132231 155.067947 0.117454 156.075195 0.052732 158.055969 0.032568 165.068863 0.033496 167.068237 0.114442 168.075394 0.047506 172.070724 0.976153 172.186432 0.053562 180.078247 0.098737 180.09581 0.053915 182.111755 0.032379 191.068405 0.044873 192.075745 0.073683 193.083588 0.103656 194.090958 0.037545 204.075974 0.07341 205.083115 0.038649 206.090912 0.06378 207.097336 0.028489 208.106247 0.075147 217.083389 0.033056 220.084137 0.030274 222.120422 0.027502 249.13147 0.028394 251.149261 0.121645 279.143707 0.028425 293.160095 0.085648 353.181061 0.05966 END IONS BEGIN IONS TITLE=CCMSLIB00012474585 PEPMASS=441.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=19,20-epoxynovacine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@](OC[C@@H]2[C@]3(O2)CN(C)CC4)([H])[C@@]([C@@]3([H])CC5=O)([H])[C@@]6([H])[C@]54C7=CC(OC)=C(OC)C=C7N61 INCHI=InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3/t13-,17+,19-,21+,22+,23-,24+/m1/s1 INCHIAUX=RYJBYRAOLAWKPE-BWFDLDMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474585 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474585 SCANS=29 100.076599 0.041816 108.079254 0.026824 110.060013 0.034785 170.06488 0.029031 184.075424 0.024937 196.074921 0.035691 197.083176 0.029145 198.057739 0.042336 210.087936 0.04494 213.078232 0.067915 216.094543 0.024702 220.079453 0.029181 224.069382 0.025638 227.096893 0.0274 229.075348 0.028683 230.074753 0.033419 236.075958 0.042835 237.073944 0.027811 238.088181 0.033954 240.098129 0.026201 244.096146 0.066367 250.082657 0.044289 252.076096 0.054103 262.080933 0.027003 264.065979 0.029377 265.082458 0.02692 280.097931 0.03775 281.09024 0.040978 282.101318 0.031054 294.106964 0.025432 296.084106 0.036506 296.096497 0.074459 297.093536 0.050686 441.201843 1.0 441.380707 0.052303 441.446289 0.026745 442.205994 0.678778 443.207092 0.07592 END IONS BEGIN IONS TITLE=CCMSLIB00012474586 PEPMASS=325.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=19,20-Dihydro-gelsemine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]12C3CC4[C@]5(C1[C@@H](C3CO4)C(N2)C)C6=CC=CC=C6NC5=O INCHI=InChI=1S/C20H24N2O2/c1-3-19-13-8-15-20(12-6-4-5-7-14(12)21-18(20)23)17(19)16(10(2)22-19)11(13)9-24-15/h4-7,10-11,13,15-17,22H,3,8-9H2,1-2H3,(H,21,23)/t10?,11?,13?,15?,16-,17?,19+,20+/m1/s1 INCHIAUX=GYEMMOVQTXDCHG-PENSKQICSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474586 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474586 SCANS=24 103.054382 0.052569 104.049469 0.061537 105.069786 0.499097 105.076706 0.059757 106.065338 0.074435 107.071831 0.032176 107.085304 0.089648 108.080864 0.14312 109.089485 0.061175 110.096588 0.038503 111.104218 0.047595 115.053665 0.061721 117.06942 0.074305 118.065414 0.025094 119.0728 0.028786 119.085533 0.179587 119.093399 0.03561 120.08065 0.06016 121.088638 0.055677 122.096306 0.13887 124.111282 0.026141 128.049606 0.079212 128.062668 0.041115 129.070343 0.046682 130.065231 0.33995 130.07309 0.042708 131.085358 0.045179 132.044296 0.50089 132.052719 0.077854 132.08075 0.05616 133.063797 0.03436 133.101044 0.19674 133.10791 0.036617 134.060654 0.074278 134.096756 0.07014 135.104019 0.031885 136.112244 0.157401 136.121323 0.032973 143.08606 0.038779 144.080032 0.06309 146.059875 0.218039 146.069916 0.040262 148.112015 0.056903 149.119156 0.041313 150.126968 0.079465 151.054092 0.074426 152.062927 0.025048 153.069778 0.041189 154.065948 0.048847 155.073395 0.02696 156.080582 0.055299 158.05983 0.335369 158.068924 0.033836 159.070358 0.031398 161.096207 0.050115 164.143921 0.028002 165.069763 0.038113 166.06575 0.122135 166.07457 0.035624 167.072281 0.040467 168.080551 0.054266 169.088791 0.02777 170.060608 0.025688 170.09729 0.049968 172.07547 0.092451 178.064911 0.766819 178.073898 0.306343 178.085022 0.031737 178.09491 0.035964 178.122559 0.088294 179.08577 0.028548 180.091492 0.029352 183.067719 0.153139 183.076065 0.026163 184.07547 0.20809 184.084412 0.03745 186.09108 0.031867 190.066025 0.037108 191.071915 0.104216 192.081039 0.095427 193.086868 0.037424 194.096573 0.035409 195.068359 0.026774 196.075577 1.0 196.084564 0.173519 196.105072 0.05511 198.091141 0.101753 204.080139 0.072564 205.087845 0.043801 206.097641 0.059323 208.075684 0.081563 209.083557 0.381312 209.094147 0.056954 211.097504 0.036787 212.10704 0.601338 212.117599 0.101898 212.131668 0.026165 212.142288 0.03378 216.081161 0.029156 218.095779 0.047917 220.075256 0.036402 220.111786 0.319709 220.122375 0.058192 222.090958 0.127898 231.104614 0.035735 234.091354 0.079349 236.106216 0.066542 238.122528 0.350756 238.132126 0.073101 238.159332 0.027146 240.138596 0.030186 242.096283 0.028673 325.191101 0.308585 325.203613 0.060151 END IONS BEGIN IONS TITLE=CCMSLIB00012474587 PEPMASS=395.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=19-acetyltabersonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](OC(C)=O)C)(C1)C=CCN5CC4)[H])OC INCHI=InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/t14-,21+,22+,23+/m1/s1 INCHIAUX=YBXUUELSZBVEKX-HZTRNQAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474587 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474587 SCANS=25 105.069557 0.066846 106.063087 0.076095 118.064178 0.025958 120.078316 0.055759 129.070007 0.09711 130.062836 0.123084 132.080338 0.039757 134.093155 0.09868 141.069183 0.032911 142.065964 0.030551 143.075928 0.025329 144.08075 0.106424 145.078934 0.026456 154.066116 0.076232 155.071991 0.059186 156.080704 0.203394 167.07074 1.0 168.195206 0.026978 169.083786 0.085081 170.094757 0.198655 183.06691 0.032438 196.073929 0.097205 206.095047 0.026581 208.09935 0.030715 218.093185 0.042011 219.095612 0.0653 220.111664 0.028737 228.096481 0.049267 231.092865 0.025386 232.098785 0.033647 233.10733 0.055859 234.127304 0.091376 245.109711 0.028135 246.120605 0.04514 247.122681 0.052567 248.136459 0.05537 259.122131 0.049692 273.133118 0.062597 275.147766 0.07105 303.149902 0.035668 END IONS BEGIN IONS TITLE=CCMSLIB00012474588 PEPMASS=353.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=19-hydroxytabersonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](O)C)(C1)C=CCN5CC4)[H])OC INCHI=InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13-,19+,20+,21+/m1/s1 INCHIAUX=XDGRXQNYJMQLPU-VLCNGCBASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474588 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474588 SCANS=26 105.063797 0.055639 106.058876 0.058487 108.074165 0.223825 115.045891 0.085468 117.062904 0.043289 118.059509 0.053469 120.0746 0.050895 128.051102 0.066742 129.062927 0.141009 130.057343 0.276514 132.075241 0.061105 134.087097 0.052338 141.059479 0.070199 142.058853 0.057371 143.069717 0.082276 144.07254 0.585271 150.08287 0.024914 154.057877 0.173186 155.064392 0.111711 156.073135 0.299089 158.088287 0.0399 160.065292 0.03497 166.057312 0.027706 167.063782 0.320943 168.072922 1.0 168.187592 0.037673 170.085953 0.237269 171.083374 0.097138 180.072769 0.080335 181.076202 0.066088 182.080261 0.060056 183.080322 0.039355 184.074234 0.039456 191.063538 0.046972 192.071671 0.053194 193.078293 0.098078 194.085999 0.073093 195.075485 0.035753 196.067261 0.10559 204.072769 0.179529 206.085526 0.09833 207.093369 0.066791 208.100235 0.079585 217.077652 0.097519 218.087067 0.11144 219.090652 0.104172 220.102341 0.184843 221.100555 0.07251 222.115463 0.065171 230.085571 0.042984 231.090576 0.056549 232.100067 0.13714 233.102707 0.088589 234.111176 0.09395 244.095352 0.03814 245.099838 0.052546 246.111084 0.048943 247.113022 0.119982 248.125015 0.119181 249.124741 0.059619 252.090042 0.040098 260.112732 0.026471 275.108063 0.13956 277.120117 0.047391 305.113312 0.077137 321.144348 0.056786 END IONS BEGIN IONS TITLE=CCMSLIB00012474589 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=2,7-dihydroxyapogeissoschizine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@]2([H])C[C@@]3([H])[C@@]4(O)N(C=C2C(OC)=O)C5=CC=CC=C5[C@@]4(O)CCN3C\1 INCHI=InChI=1S/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3/b13-3-/t14-,18-,20-,21-/m0/s1 INCHIAUX=ABALGCGSAUWIRD-AQENENKKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474589 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474589 SCANS=32 102.037888 0.030795 103.054451 0.178105 104.052422 0.085787 105.034569 0.032516 105.069794 0.1504 106.065872 0.292218 107.075348 0.07436 108.081017 0.145771 110.096519 0.033326 115.054962 0.314344 116.053207 0.224738 117.061195 0.343274 118.065033 0.264943 119.070694 0.062017 120.045235 0.243544 120.078773 0.236402 121.086952 0.104247 122.095505 0.049671 127.05439 0.07348 128.055252 0.140105 129.067856 0.091011 130.06543 0.677775 130.165512 0.034527 131.072525 0.172352 132.044998 0.155514 132.078552 0.262014 133.075104 0.052109 134.06041 0.043941 134.093689 0.059206 135.070969 0.049431 136.041168 0.040258 139.054611 0.032963 140.051788 0.056978 141.062073 0.029658 142.064941 0.145909 143.072632 0.119132 144.04425 0.210911 144.07814 0.319004 145.053665 0.031621 145.071976 0.037187 146.060776 0.227665 146.077789 0.027152 146.091904 0.145973 147.065262 0.03211 147.095047 0.026565 148.074005 0.025064 150.091217 0.047743 152.058975 0.047071 153.062698 0.041109 154.065201 0.164358 155.07077 0.076023 156.080063 0.109709 157.084137 0.075477 158.063095 0.28675 159.069138 0.068911 160.076752 0.354567 161.080368 0.065065 165.069168 0.060077 166.067322 0.09664 167.073318 0.24182 168.078537 0.136264 169.077591 0.132383 170.06897 0.103012 171.092758 0.036699 172.089661 0.033287 172.104492 0.099566 173.0755 0.030727 174.087067 0.052891 176.072433 0.068839 178.070053 0.063879 179.073364 0.087412 180.080414 0.247265 181.083389 0.128522 182.073929 0.134522 183.073593 0.149649 184.076736 0.201603 185.075821 0.135011 186.086594 0.051946 187.087189 0.058074 190.067337 0.026343 190.08493 0.029243 191.074219 0.135584 192.079437 0.17863 193.087311 0.179807 194.092102 0.178453 195.081909 0.083855 196.076904 0.128144 197.080338 0.052968 198.083786 0.034327 199.086914 0.026129 200.070129 0.027924 202.071014 0.026577 203.075439 0.040031 204.082016 0.320134 205.085449 0.197785 206.094559 0.240044 206.112366 0.076711 207.095245 0.158647 207.110641 0.030949 208.081696 0.067499 208.095749 0.12892 209.080017 0.025703 209.091125 0.062955 209.101791 0.026398 210.088516 0.130245 211.086914 0.071468 212.07486 0.062851 216.082153 0.051551 217.087982 0.172739 218.09491 0.255969 219.095871 0.233977 220.086533 0.055715 220.098663 0.208903 221.089279 0.071563 221.101227 0.107958 222.092087 0.52004 222.220749 0.028557 223.0961 0.175134 224.103149 0.042288 225.077545 0.04887 226.084198 0.032918 227.060135 0.079682 228.07579 0.067681 229.089111 0.039312 230.095856 0.148025 231.099579 0.130112 232.101013 0.126096 232.121399 0.038127 233.095627 0.136835 234.098434 0.147443 234.117386 0.044197 235.093384 0.29071 236.102097 0.168462 237.090759 0.063063 237.102036 0.112705 238.095551 0.09962 239.092834 0.057254 240.070831 0.127477 241.077347 0.061012 241.086945 0.033537 242.083252 0.154975 243.094055 0.095313 244.106766 0.11664 245.108948 0.110118 246.102783 0.118602 246.116318 0.033764 247.106567 0.150975 248.106644 0.220457 249.106964 0.070337 249.124252 0.06287 250.092209 0.052789 250.103653 0.033752 250.114746 0.025384 251.093216 0.041922 251.112564 0.032643 252.102814 0.081599 253.091965 0.040848 254.085358 0.086986 255.093079 0.041669 256.102631 0.043542 257.106079 0.076459 258.103516 0.069475 259.117981 0.100258 260.1138 0.103187 261.106628 0.079545 262.116974 0.134218 263.108582 0.141175 264.1091 0.126999 265.115204 0.05387 265.133057 0.393372 266.114716 0.038407 266.13092 0.117597 267.105774 0.025242 268.099335 0.104584 269.095612 0.084222 270.102661 0.041521 273.134705 0.09785 274.129944 0.082146 275.133392 0.044033 275.146027 0.056536 276.109131 0.133204 277.120728 0.061691 278.102142 0.050776 279.114929 0.064847 280.098846 0.04158 280.114471 0.121564 281.114563 0.053725 282.113281 0.180311 283.117523 0.058139 284.126801 0.054262 286.106781 0.028872 290.118286 0.077751 291.145599 0.129044 292.146362 0.076437 293.128021 0.065365 294.13147 0.076652 295.119843 0.076305 296.12677 0.086383 297.129242 0.059821 301.133789 0.088239 302.130676 0.068535 303.117126 0.026447 304.129211 0.030204 305.138123 0.026381 306.139862 0.033278 307.142273 0.031559 308.129059 0.067624 309.142181 0.033242 319.143158 0.192713 320.146545 0.071313 322.143219 0.132919 323.145142 0.097171 324.141785 0.026583 333.159729 0.096739 334.14801 0.119389 335.148926 0.031216 337.153503 0.045059 351.170746 0.574387 352.173859 0.219337 369.18103 1.0 369.347198 0.033991 370.183563 0.378359 END IONS BEGIN IONS TITLE=CCMSLIB00012474590 PEPMASS=685.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=20'-episerpentinine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@]([C@@H](C(OC)=O)CC2=C[N+]3=C(C[C@@](C(C(OC)=O)=CO[C@H]4C)([H])[C@@]4([H])C3)C5=C2C(C=CC=C6)=C6N5)([H])C[C@@](N1CC7)([H])C8=C7C9=CC=CC=C9N8 INCHI=InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5-/t23-,29-,30-,31-,32-,36-/m0/s1 INCHIAUX=QWAUBSSAJRGKPX-ZGDAPFEZSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474590 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474590 SCANS=31 108.079758 0.024992 144.080765 0.09529 168.080597 0.024768 170.095963 0.040764 171.09317 0.033008 198.127502 0.033039 206.084702 0.034915 207.091782 0.029872 208.101364 0.036918 218.085449 0.03505 219.092422 0.054918 221.1073 0.038673 231.092621 0.041614 232.098465 0.057196 233.107117 0.089535 243.092926 0.045212 245.10817 0.03513 246.082581 0.054177 247.094635 0.056857 249.138107 0.054788 251.154358 0.091865 259.09201 0.069522 260.09552 0.036448 261.10321 0.163988 275.082489 0.048193 287.083038 0.127835 289.097748 0.378792 290.103119 0.058099 291.112671 0.027961 303.113129 0.110189 315.14447 0.035331 317.096771 0.027691 321.123688 0.027569 343.144287 0.108066 347.104614 0.089406 347.168945 0.024888 348.144897 0.033008 349.12149 0.04671 361.12027 0.027735 362.162598 0.059101 375.170197 1.0 376.175964 0.159571 403.163116 0.045589 419.159302 0.051368 433.174866 0.142274 434.180054 0.028463 435.191803 0.095286 653.310303 0.063276 685.337585 0.315563 686.343018 0.057205 END IONS BEGIN IONS TITLE=CCMSLIB00012474591 PEPMASS=355.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=20-epiervatamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@H]1CN(C)C[C@]2(C(OC)=O)[C@H]1CC(C3=C(C4=CC=CC=C4N3)C2)=O INCHI=InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16-,21-/m0/s1 INCHIAUX=METLQVFFFUYXNT-PCMMCCAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474591 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474591 SCANS=30 103.054161 0.028845 107.072945 0.047502 107.08548 0.033988 108.080795 0.050651 109.088707 0.032948 110.060043 0.055743 111.067772 0.033434 122.096558 0.344359 122.103905 0.034842 124.112244 0.63013 124.119293 0.05848 124.13826 0.026868 128.061905 0.03099 129.069885 0.180233 129.077515 0.024631 130.065353 1.0 130.072769 0.063542 130.08139 0.035707 130.092056 0.034868 136.112259 0.086751 138.091324 0.040021 140.107132 0.28647 140.114532 0.033651 144.044418 0.027129 144.080826 0.146232 150.091446 0.031644 152.107071 0.030124 154.065186 0.04531 155.073013 0.037041 156.08078 0.177958 158.060059 0.230934 158.068405 0.027207 164.107025 0.040505 167.07309 0.127824 168.080902 0.223218 168.089462 0.030134 168.101837 0.038565 172.07576 0.055821 180.080734 0.07248 181.088669 0.042122 182.096436 0.098286 184.075592 0.034298 194.09639 0.042091 196.075714 0.208967 196.08493 0.029421 210.091293 0.042778 223.123016 0.050647 END IONS BEGIN IONS TITLE=CCMSLIB00012474592 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3,4,5,6-tetradehydrogeissoschizol [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\C(CCO)CC2=[N+]1C=CC3=C2NC4=CC=CC=C43 INCHI=InChI=1S/C19H20N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-7,9,14,22H,8,10-12H2,1H3/p+1/b13-2- INCHIAUX=ICJZOHPEKMAUGQ-SILLCRNTSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474592 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474592 SCANS=33 111.080185 0.107845 115.053688 0.107359 127.053864 0.223151 128.05304 0.109479 129.057159 0.040945 130.064285 0.025804 140.049362 0.05401 153.057205 0.039333 154.065109 0.64706 154.175247 0.033241 155.070465 0.168921 167.064209 0.02902 168.068665 0.03992 179.064667 0.039827 180.070953 0.024797 181.076218 0.766894 182.083298 1.0 182.202179 0.040678 183.08876 0.175972 193.076324 0.028627 204.080185 0.038209 205.077362 0.1265 206.084106 0.344316 207.089127 0.089622 217.078583 0.025796 218.084366 0.084568 219.091583 0.246126 220.098099 0.121319 221.106201 0.051419 230.084 0.112959 231.091873 0.311959 232.099335 0.457673 233.107071 0.770291 234.112076 0.189947 243.092041 0.0341 245.107132 0.119475 246.113312 0.056049 247.123184 0.370482 248.128128 0.132007 249.137497 0.060278 259.122864 0.037195 260.129639 0.02541 263.150848 0.030088 264.127686 0.048751 275.154205 0.032812 293.164825 0.368402 294.168396 0.08691 END IONS BEGIN IONS TITLE=CCMSLIB00012474593 PEPMASS=629.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3',4',5',6'-tetradehydrogeissospermine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@]([C@](C(OC)=O)([H])[C@]2([H])OC[C@]3([H])[C@]4([H])N2C5=C(C=CC=C5)[C@]46[C@]7([H])C[C@@]3([H])[C@H](CC)CN7CC6)([H])CC8=[N+]1C=CC9=C8NC%10=C9C=CC=C%10 INCHI=InChI=1S/C40H44N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1 INCHIAUX=NTYUVNILMFXXRA-SNDVQFAZSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474593 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474593 SCANS=34 136.109238 0.036779 144.077774 0.090229 172.072449 0.056681 181.074081 0.025144 182.087692 0.052947 183.090118 0.02689 233.10173 0.029964 247.11792 0.165256 248.121964 0.098072 289.128021 0.042301 290.131409 0.032238 309.190491 1.0 310.194 0.560525 311.196625 0.069475 321.153717 0.143748 322.157654 0.118338 629.349121 0.058152 630.34259 0.228758 631.345154 0.066357 END IONS BEGIN IONS TITLE=CCMSLIB00012474594 PEPMASS=567.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3',4',5',6'-tetradehydrolongicaudatine Y [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@]3(CCN4C/5)C6=CC=CC=C6N1C=C([C@]7([H])/C(C[N+](C=CC8=C9NC%10=CC=CC=C8%10)=C9C7)=C\C)[C@@H](O)[C@]2([H])[C@@](C5=C/C)([H])C[C@@]34[H] INCHI=InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1/b22-3-,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1 INCHIAUX=INVOSXVUPRCXKV-JGGOXZBPSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474594 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474594 SCANS=35 105.069717 0.038334 106.067268 0.03869 107.073952 0.033553 108.081238 0.07007 109.085098 0.026654 117.068535 0.049178 120.078125 0.031745 121.085358 0.034873 122.096588 0.4613 122.194496 0.029158 123.100716 0.089146 124.109726 0.047116 143.078079 0.056966 144.081573 0.39269 145.084946 0.101001 156.084137 0.048311 158.099472 0.026333 168.077957 0.027405 180.081757 0.030347 181.079605 0.088131 182.086288 0.184487 183.090271 0.105307 194.097092 0.057251 195.09758 0.050802 196.10762 0.029256 204.080673 0.041089 206.091339 0.064961 207.097656 0.027152 208.10907 0.060673 209.111435 0.058899 210.111847 0.0336 217.089722 0.055967 218.096817 0.071952 219.100464 0.0678 220.108551 0.080401 221.110168 0.037864 222.126144 0.039987 224.143677 0.042027 230.096359 0.07198 231.10257 0.120763 232.10759 0.154832 233.111832 0.193684 234.122971 0.132191 235.128052 0.083356 236.137878 0.028368 243.099304 0.031842 244.111115 0.086676 245.117294 0.145827 246.124496 0.210437 247.125702 0.500593 248.129395 0.331455 249.138474 0.065147 250.136978 0.026165 256.10556 0.035615 257.117401 0.053472 258.125427 0.169784 259.130859 0.116697 260.143372 0.255832 261.146606 0.121075 262.130829 0.053188 268.111603 0.031272 269.118439 0.04789 270.120819 0.065475 271.12561 0.08375 272.135712 0.046959 273.138153 0.049727 275.159698 0.027053 276.152832 0.027117 281.118073 0.02847 282.126862 0.033348 283.12973 0.041774 284.134583 0.063513 285.141876 0.057879 287.148865 0.030896 295.139099 0.028683 296.140533 0.033755 297.14389 0.053015 298.14624 0.051055 299.151947 0.031594 301.165253 0.027477 308.139008 0.043095 309.142761 0.034518 310.152039 0.036268 311.158752 0.029703 313.16922 0.031876 325.1763 0.028124 339.192291 0.025446 367.219025 0.781198 367.387421 0.038802 368.221741 0.949791 368.391846 0.032607 369.222717 0.133302 385.229065 0.338651 386.232971 0.378653 387.234375 0.043957 549.301147 0.26922 550.306702 1.0 551.311829 0.200833 567.314453 0.136998 568.316589 0.623266 568.520386 0.03097 569.320801 0.128542 END IONS BEGIN IONS TITLE=CCMSLIB00012474595 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3-epimeloscine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=C[C@]12C[C@@]([C@@]3(CC4)[C@@]1([H])N4CC=C2)([H])C(NC5=C3C=CC=C5)=O INCHI=InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17-,18-,19-/m0/s1 INCHIAUX=BEMFQIDPZLYEBJ-QZHFEQFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474595 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474595 SCANS=36 101.039268 0.073475 102.044777 0.036148 103.055588 0.239439 104.052383 0.106225 105.07103 0.247385 106.068665 0.103753 107.084885 0.071979 108.083824 0.026272 114.04686 0.035591 115.055321 0.431787 116.058586 0.110375 117.062767 0.214089 117.070053 0.055908 118.066696 0.116802 119.084961 0.032173 120.045425 0.044652 120.080406 0.053345 126.046516 0.025924 127.055389 0.329475 128.056091 0.294168 129.06633 0.144041 130.066345 1.0 130.169968 0.025068 131.067139 0.176869 131.078766 0.065112 132.045807 0.172628 132.080322 0.123354 133.069977 0.061412 134.094284 0.033009 135.081024 0.032338 139.055023 0.026304 140.050644 0.160258 141.061127 0.085205 142.066269 0.09199 143.073898 0.204955 144.081345 0.38753 145.085068 0.036616 145.098297 0.046557 146.061554 0.086245 151.054443 0.103181 152.058319 0.111 153.061798 0.053777 154.066681 0.366825 155.07196 0.086015 156.080444 0.091483 157.079941 0.078195 158.062454 0.210944 158.070923 0.058926 159.08374 0.145407 160.084671 0.030081 164.057709 0.028958 165.066437 0.117542 166.068069 0.143525 167.072556 0.150847 168.080872 0.124923 169.079773 0.092524 170.070663 0.04792 171.092606 0.146047 172.078476 0.262551 173.08078 0.073539 176.063843 0.042442 177.063385 0.051767 178.069885 0.135997 179.074646 0.080741 180.081665 0.289712 181.083389 0.147386 182.08287 0.09218 183.07341 0.075989 184.076614 0.198058 185.080887 0.047594 189.070694 0.069156 190.070602 0.108779 191.081375 0.068591 192.08255 0.065558 193.090454 0.121816 194.097549 0.105939 195.095993 0.056973 196.078705 0.126064 197.07692 0.098521 198.089355 0.047309 199.088409 0.10832 200.091202 0.034174 201.069931 0.037511 201.104874 0.034306 202.077072 0.142666 203.08168 0.111154 204.08429 0.180842 205.088501 0.08066 206.096909 0.094751 207.104462 0.077446 208.081131 0.157838 209.085556 0.065292 210.092834 0.04 214.068222 0.104046 215.079407 0.096153 216.082611 0.13011 217.091171 0.2117 218.096909 0.147358 219.100113 0.048714 220.108932 0.099776 221.119125 0.029374 222.127716 0.19154 223.129745 0.035072 227.074692 0.042794 228.082336 0.080499 229.088303 0.042752 230.099121 0.276365 231.101242 0.113158 232.112778 0.147696 233.089447 0.045647 233.110886 0.09153 234.094467 0.10927 235.103989 0.041767 236.139236 0.039474 238.127106 0.037805 247.102631 0.026462 248.110733 0.278659 249.112686 0.084771 250.124939 0.307646 251.128052 0.074465 252.130783 0.027527 264.141693 0.040202 293.168793 0.186759 294.171112 0.048145 END IONS BEGIN IONS TITLE=CCMSLIB00012474596 PEPMASS=721.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3'-oxotabernaelegantine B [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1C(C2C(OC)=O)CC3=C([C@@H](C4=CC5=C(NC6=C5CC[N@@](C7=O)[C@]8([H])[C@@]6(C(OC)=O)C[C@H]7C[C@@H]8CC)C=C4OC)CC2[C@H](CC)C1)NC9=C3C=CC=C9 INCHI=InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39,44-45H,7-8,13-16,18,20-21H2,1-6H3/t22-,23+,24+,27?,30+,34?,36-,39-,43+/m0/s1 INCHIAUX=GCFJFNCWQHDGOL-QTGVYYSLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474596 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474596 SCANS=37 122.095535 0.141885 123.101906 0.032085 124.075073 0.025407 128.069626 0.194079 130.064316 0.189121 144.079819 0.058183 150.091064 0.128786 152.105011 0.024798 156.079803 0.037462 164.106186 0.033296 168.080276 0.085983 172.110748 0.029933 180.083557 0.03842 182.116241 1.0 182.234924 0.07136 183.119431 0.11576 190.12146 0.025446 194.088287 0.090076 196.078781 0.041778 222.106628 0.053245 228.101227 0.041906 236.139282 0.042815 237.105957 0.026314 238.118576 0.033837 248.139923 0.050275 250.126755 0.078889 252.106094 0.03414 254.119324 0.03525 264.136261 0.043578 265.096832 0.258147 266.102875 0.067871 276.136658 0.026929 277.132751 0.032117 278.144623 0.032706 279.169067 0.048034 281.163513 0.086824 282.157135 0.033657 307.178955 0.62031 307.331177 0.040002 308.180145 0.166209 335.173981 0.141581 336.177216 0.034243 339.2052 0.115866 340.208649 0.026684 395.195068 0.670656 395.365082 0.03909 396.198273 0.177922 397.201202 0.030704 409.209106 0.042425 421.210327 0.029211 689.36792 0.050063 690.358032 0.078701 691.359314 0.033254 721.395264 0.801982 721.61438 0.064717 722.397339 0.433727 722.620605 0.0298 723.39978 0.123297 END IONS BEGIN IONS TITLE=CCMSLIB00012474598 PEPMASS=249.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=6,7-dihydroflavopereirine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CCC1=C[N+](CC2)=C(C=C1)C3=C2C4=CC=CC=C4[N-]3 INCHI=InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3 INCHIAUX=DAGPUIPHACXCSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474598 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474598 SCANS=41 102.046043 0.055153 115.054184 0.231273 116.055809 0.067558 117.057846 0.079282 128.051056 0.060354 130.064957 0.026955 139.054123 0.038 140.051041 0.055634 141.05751 0.03087 142.064713 0.065052 143.072861 0.075315 151.054321 0.050027 152.061478 0.074623 153.066269 0.029842 154.065796 0.036508 163.055023 0.025209 164.060944 0.059942 165.069931 0.214737 166.068558 0.072529 167.072723 0.108536 168.078094 0.035786 177.062973 0.028944 178.073212 0.101273 179.078979 0.073125 180.080902 0.102592 181.084534 0.025906 189.068481 0.030216 190.066162 0.117653 191.07309 0.223945 192.077988 0.135694 193.082962 0.042763 203.072067 0.026687 204.081192 0.179058 205.081192 0.190859 206.09404 0.206604 207.09697 0.118129 208.101776 0.025748 216.076904 0.076108 217.082718 0.166579 218.085495 0.461063 219.091629 0.973749 219.220688 0.031481 220.098007 0.274058 221.104477 0.031015 230.085266 0.0389 231.092499 0.125134 232.100311 0.171642 233.10817 0.37463 234.114914 1.0 234.248932 0.062466 235.119278 0.184377 247.123642 0.075633 248.129013 0.034637 249.138748 0.574257 249.276581 0.030324 250.142792 0.136137 END IONS BEGIN IONS TITLE=CCMSLIB00012474599 PEPMASS=309.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=6,7-didehydroleuconoxine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(CCC2=O)CCCN3C(C=C4C5=CC=CC=C5N2C413)=O INCHI=InChI=1S/C19H20N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,12H,2,5,8-11H2,1H3/t18-,19?/m1/s1 INCHIAUX=LUXCFVAZXZITNG-MRTLOADZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474599 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474599 SCANS=39 103.054199 0.07075 105.070061 0.054106 106.065384 0.050068 108.080627 0.042559 110.096161 0.036001 115.054138 0.177416 116.049217 0.037272 117.057106 0.089322 118.065094 0.04786 124.075699 0.050322 127.054291 0.105935 128.049652 0.130232 128.061996 0.144664 129.057953 0.05362 129.069839 0.394019 129.077393 0.069211 130.065292 0.677807 130.073257 0.120349 132.080688 0.056257 140.049591 0.115586 141.069855 0.036634 142.065323 0.192325 143.073059 0.138531 144.081192 0.147103 146.060074 0.062181 152.062042 0.044385 153.057678 0.060878 153.069534 0.038575 154.065308 0.352145 154.072815 0.052097 155.072891 0.169285 156.080826 0.389506 156.088776 0.073233 157.076401 0.09115 158.059967 0.07707 158.096481 0.042493 165.070084 0.069828 166.065353 0.125327 167.060486 0.344057 167.072891 1.0 167.082443 0.100405 168.080963 0.477068 168.089447 0.088547 169.087448 0.121342 170.06012 0.242603 170.083801 0.099249 170.095932 0.084143 178.06514 0.061079 179.06044 0.184309 179.072891 0.111666 179.084778 0.045594 180.0681 0.225849 180.080856 0.766526 180.089355 0.130648 181.088547 0.216783 181.09761 0.043385 182.059982 0.046223 182.096573 0.248143 182.105377 0.045762 183.068542 0.096336 183.091949 0.124244 183.102158 0.039375 184.063354 0.039879 184.075897 0.106891 184.112106 0.088715 185.071304 0.200108 185.079681 0.04066 191.072906 0.08189 192.080811 0.269222 192.090134 0.040738 193.07605 0.095869 193.088699 0.678234 193.098206 0.080288 194.096542 0.419169 194.10556 0.072713 195.068466 0.038496 195.103729 0.110183 196.076111 0.126177 196.09964 0.071263 196.111832 0.099876 197.070938 0.20799 197.081146 0.047536 197.107544 0.074831 198.078644 0.257123 198.088379 0.054838 198.127533 0.03645 204.0811 0.106001 205.076385 0.092024 205.088654 0.082228 206.084152 0.099435 206.095993 0.536241 206.105637 0.08413 207.067322 0.03836 207.104111 0.18829 208.075943 0.123576 208.112061 0.32674 208.121811 0.065568 209.071716 0.039235 209.083267 0.050905 209.107605 0.241738 209.117706 0.053498 210.079544 0.038548 210.091629 0.080356 210.128082 0.044159 211.087387 0.088841 211.123001 0.060583 212.106613 0.05943 217.088821 0.102386 218.096466 0.07159 219.091965 0.27659 219.103165 0.044811 220.075912 0.397545 220.099197 0.041567 220.111938 0.105536 221.106949 0.072223 221.119034 0.050172 222.091324 0.235816 222.101608 0.048139 222.127792 0.14357 223.086929 0.482571 223.097137 0.102631 223.123367 0.137306 225.102341 0.067728 233.084412 0.038216 233.106949 0.091881 234.091766 0.37029 234.100983 0.039655 235.099121 0.076423 235.123901 0.080014 236.107178 0.310514 236.117096 0.063916 236.143509 0.039449 237.102249 0.502465 237.113403 0.114423 238.122635 0.044082 239.118454 0.078525 251.081985 0.155592 251.118271 0.181672 251.128845 0.047037 261.102142 0.040893 279.113251 0.066095 END IONS BEGIN IONS TITLE=CCMSLIB00012474600 PEPMASS=311.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=6-oxosilicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1C[C@@]2([H])C(C3=C(C(C[C@@]2([H])[C@@H](CC)C1)=O)NC4=CC=CC=C43)=O INCHI=InChI=1S/C19H22N2O2/c1-3-11-9-21(2)10-14-13(11)8-16(22)18-17(19(14)23)12-6-4-5-7-15(12)20-18/h4-7,11,13-14,20H,3,8-10H2,1-2H3/t11-,13-,14+/m0/s1 INCHIAUX=HUCYTAJITIZIBC-FPMFFAJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474600 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474600 SCANS=40 107.073181 0.054051 107.085564 0.025395 108.080711 0.077177 109.088829 0.037656 110.059952 0.093806 110.096642 0.026902 111.067459 0.036839 114.034012 0.154976 114.04068 0.026318 115.05407 0.246513 115.060768 0.050603 116.049576 0.517992 116.056519 0.091113 116.066597 0.025 117.057343 0.140491 117.065056 0.029077 118.065155 0.102987 122.096855 0.089672 122.102707 0.025621 124.11187 0.121964 124.118332 0.026973 127.054192 0.044238 128.049271 0.226003 128.061081 0.083731 129.069885 0.255051 129.077606 0.048265 130.065231 0.41529 130.07251 0.063721 139.053589 0.030106 140.049606 0.035137 140.107132 0.045915 141.069778 0.072108 142.065384 0.136782 142.072708 0.031627 143.072372 0.034008 143.085602 0.031016 144.044586 0.785148 144.052429 0.150692 144.066483 0.039178 144.08075 0.040158 151.054108 0.0584 152.061996 0.146224 153.069656 0.11101 154.06514 0.322353 154.072845 0.068861 155.0728 0.140703 155.081375 0.031926 155.084351 0.029929 156.044144 0.048687 156.080566 0.217339 165.070023 0.066549 166.064499 0.120898 166.072754 0.034477 167.072876 0.781328 167.081329 0.155735 167.102966 0.035919 168.080658 0.738377 168.088486 0.148958 168.109955 0.034256 170.023895 0.090821 170.060165 0.258344 170.068268 0.055931 170.095459 0.090759 172.039841 0.128736 178.064728 0.059516 178.074783 0.024983 179.072876 0.072336 180.080627 1.0 180.089279 0.31324 180.106003 0.039338 182.060364 0.055161 183.067673 0.189783 183.076965 0.043944 183.090515 0.05016 183.099869 0.026245 184.0755 0.106788 184.085327 0.025998 191.072586 0.069475 192.080627 0.09073 192.091156 0.025989 193.087952 0.071231 194.059845 0.032161 194.096466 0.204352 194.106018 0.030789 196.075363 0.392333 196.084412 0.066944 196.110947 0.035682 198.090668 0.029423 204.080902 0.19853 204.090515 0.046838 205.088394 0.059298 206.09642 0.06634 207.066681 0.034832 207.091156 0.024981 207.101883 0.036448 207.10643 0.02908 208.075089 0.230909 208.082825 0.108878 208.111649 0.042297 209.107086 0.029196 212.070801 0.045615 217.088974 0.054365 218.096115 0.130417 219.103638 0.045971 220.076126 0.053112 220.11113 0.027185 221.106583 0.036716 222.091125 0.045984 232.074783 0.03977 233.083176 0.03531 235.122009 0.039341 236.070267 0.080861 263.118378 0.032643 END IONS BEGIN IONS TITLE=CCMSLIB00012474601 PEPMASS=277.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=9-methoxyellipticine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1=C2C=CN=CC2=C(C)C3=C1NC4=CC=CC(OC)=C43 INCHI=InChI=1S/C18H16N2O/c1-10-13-9-19-8-7-12(13)11(2)18-16(10)17-14(20-18)5-4-6-15(17)21-3/h4-9,20H,1-3H3 INCHIAUX=JEOLGKBIXZLAHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474601 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474601 SCANS=42 182.0961 0.026386 207.091309 0.03035 218.08345 0.189095 218.093201 0.04246 219.091354 0.400171 219.100967 0.072231 231.091187 0.041141 232.09938 0.061879 233.106964 1.0 233.11673 0.139771 233.138702 0.033235 234.114777 0.497527 234.124512 0.094561 247.086441 0.032188 261.101654 0.077432 262.109558 0.027645 END IONS BEGIN IONS TITLE=CCMSLIB00012474602 PEPMASS=471.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Acetoxyreserpiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@@]1([H])[C@]2([H])CN3CCC4(OC(C)=O)C5=CC(OC)=C(OC)C=C5N=C4[C@@]3([H])C[C@]2([H])C(C(OC)=O)=CO1 INCHI=InChI=1S/C25H30N2O7/c1-13-16-11-27-7-6-25(34-14(2)28)18-9-21(30-3)22(31-4)10-19(18)26-23(25)20(27)8-15(16)17(12-33-13)24(29)32-5/h9-10,12-13,15-16,20H,6-8,11H2,1-5H3/t13-,15-,16-,20+,25?/m0/s1 INCHIAUX=GXLLCFNTANWGPO-VXICNFOESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474602 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474602 SCANS=43 108.080444 0.081012 124.038918 0.035804 146.060257 0.04191 160.075851 0.043712 161.08371 0.102261 162.054657 0.08535 174.054382 0.106568 175.062195 0.027628 176.070526 0.074116 177.078583 0.041542 178.085632 0.049327 187.063004 0.033618 188.070328 0.037724 189.078415 0.664389 189.087372 0.142512 189.108765 0.030335 190.049637 0.17348 190.0578 0.036718 192.06543 0.066998 192.101883 0.092495 202.085709 0.105309 204.065338 0.14013 205.073273 0.346286 205.082825 0.073363 218.080978 0.087495 220.096695 1.0 220.105957 0.207816 220.130417 0.048183 229.0961 0.026038 230.10527 0.127498 230.117172 0.057527 261.123138 0.070723 273.123352 0.110232 325.118164 0.110629 397.174988 0.044305 END IONS BEGIN IONS TITLE=CCMSLIB00012474603 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Acetyl-splendoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[C@H]1OC[C@@]2([H])[C@]3([H])N(C(C(O)C(C)=O)=O)C4=CC=CC=C4[C@]35[C@]6(O)C[C@@]2([H])[C@@]1([H])CN6CC5 INCHI=InChI=1S/C23H28N2O5/c1-12(26)19(27)21(28)25-18-6-4-3-5-17(18)22-7-8-24-10-15-13(2)30-11-16(20(22)25)14(15)9-23(22,24)29/h3-6,13-16,19-20,27,29H,7-11H2,1-2H3/t13-,14+,15+,16-,19?,20+,22+,23-/m1/s1 INCHIAUX=KWKIZOMEDRRFKB-MCTXSVFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474603 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474603 SCANS=45 101.023003 0.025073 115.05352 0.025091 117.066185 0.051126 118.065178 0.036163 120.079956 0.031241 130.064728 0.062781 143.072403 0.073936 144.080185 0.6395 145.08345 0.092007 156.079803 0.072639 157.085052 0.026553 158.094254 0.048889 167.073059 0.050637 168.079117 0.050197 169.080231 0.028203 170.093338 0.035778 180.080215 0.054453 181.084991 0.049522 182.09491 0.118977 183.094971 0.048551 193.086197 0.028307 194.095078 0.105702 195.097961 0.051943 196.106918 0.036007 197.107697 0.036344 199.122009 0.041944 206.093231 0.039296 207.095093 0.055873 208.106323 0.066466 209.108551 0.053786 219.095749 0.036584 220.105835 0.045136 221.108063 0.066283 222.116928 0.054182 223.121521 0.03787 234.122299 0.040524 235.12352 0.046933 237.103699 0.117799 238.111725 0.030553 249.133347 0.035075 250.141312 0.027073 251.153244 0.061206 252.141235 0.079212 263.15033 0.025121 295.180481 0.184078 296.183472 0.053434 299.138947 0.02606 335.17511 0.035077 351.170502 0.170049 352.173187 0.056185 353.182068 0.025371 395.197388 1.0 396.200745 0.36257 397.202545 0.06295 413.207855 0.152806 414.210663 0.058801 END IONS BEGIN IONS TITLE=CCMSLIB00012474604 PEPMASS=427.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Acetyl-epi-voacangarine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@]12CC3C[C@@H](C1[N@@](CCC4=C2NC5=C4C=C(OC)C=C5)C3)[C@H](OC(C)=O)C)=O INCHI=InChI=1S/C24H30N2O5/c1-13(31-14(2)27)18-9-15-11-24(23(28)30-4)21-17(7-8-26(12-15)22(18)24)19-10-16(29-3)5-6-20(19)25-21/h5-6,10,13,15,18,22,25H,7-9,11-12H2,1-4H3/t13-,15?,18-,22?,24-/m1/s1 INCHIAUX=CMQBVOMAQOIWEI-AJDRFYRUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474604 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474604 SCANS=44 105.069702 0.074119 106.064835 0.046374 107.072929 0.081576 107.085258 0.112579 108.080704 0.174308 110.096321 0.126307 117.057068 0.025408 117.06974 0.045386 119.08548 0.126692 120.080734 0.072725 121.088417 0.113695 122.096359 0.440206 122.103493 0.060927 130.065201 0.033697 131.072937 0.05724 132.080673 0.028811 134.096466 0.105945 135.104279 0.245165 135.111588 0.039084 136.112091 0.947314 136.119675 0.097284 136.139053 0.049174 143.072845 0.08477 144.08078 0.034815 146.072113 0.029815 146.09639 0.06275 147.067719 0.033392 147.080261 0.044516 148.075623 0.028599 148.112061 0.218594 148.120377 0.031682 154.065231 0.082942 155.072968 0.166395 157.088364 0.029237 158.059784 0.03722 158.096222 0.119321 159.067749 0.158615 159.07753 0.031758 160.075638 0.267422 162.091354 0.050904 167.072922 0.150904 167.082138 0.025755 168.080536 0.041724 169.088135 0.046154 170.059875 0.034571 171.067764 0.069436 172.075623 0.253655 173.083237 0.086514 174.091202 0.690243 174.099274 0.139593 174.122009 0.03446 180.080399 0.027014 181.088409 0.042029 182.059784 0.032615 183.067825 0.153816 183.076309 0.025779 184.075516 0.305459 184.083923 0.037631 185.08345 0.1072 186.054901 0.035738 186.091171 0.658572 186.099548 0.079292 186.123138 0.030379 187.086334 0.04666 188.106537 0.074444 189.10202 0.059479 193.088333 0.026032 194.117401 0.02711 195.067764 0.123717 195.091812 0.026441 196.075424 0.114687 197.083435 0.093177 198.091278 0.61902 198.099915 0.085358 198.123718 0.028228 199.086426 0.139123 200.070435 0.053143 200.106842 0.270027 200.115997 0.034526 201.102051 0.171262 206.117462 0.035661 208.075699 0.02642 208.099228 0.058812 209.083221 0.060332 209.106857 0.054532 210.078003 0.026544 210.091263 0.707302 210.099472 0.199529 210.114761 0.084704 210.124496 0.037663 211.062866 0.033458 211.086182 0.101106 212.070633 0.0622 213.101898 0.066461 214.086227 0.151083 214.095566 0.026677 214.110001 0.053221 215.117798 0.026631 218.095917 0.028618 222.09111 0.042775 223.085953 0.026298 223.098755 0.053589 224.070251 0.0263 224.094009 0.057435 224.10672 0.280376 224.116745 0.038273 225.102081 0.181271 226.086044 0.128521 226.110199 0.052297 226.121613 0.029645 227.117676 0.054537 228.101654 0.028326 232.096817 0.025265 233.119385 0.025249 234.091095 0.074827 235.086411 0.044174 235.09874 0.078169 235.122772 0.02688 236.094162 0.094333 236.106476 0.101114 237.078079 0.027118 237.102112 0.286544 237.112793 0.063361 238.085831 0.140694 238.109833 0.182998 238.120758 0.061351 239.117905 0.269783 239.127884 0.057421 240.101715 0.029432 244.096725 0.138021 244.106796 0.026939 246.112503 0.027035 247.098877 0.115986 248.106689 0.083351 249.114288 0.106463 249.138428 0.054365 250.109985 0.070242 250.121994 0.105099 251.117874 0.89421 251.127563 0.10347 251.154327 0.046514 252.101761 0.071302 252.137039 0.061593 253.096878 0.044455 253.13353 0.66846 253.143234 0.086074 253.169922 0.038216 258.112244 0.061437 261.114502 0.133638 262.122284 0.057572 263.129791 0.0608 263.154266 0.057993 264.101929 0.02606 264.125336 0.055448 264.13797 0.189547 264.148102 0.026847 264.162323 0.210609 264.17334 0.041458 265.09726 0.137939 265.133575 0.185651 265.169647 0.076745 267.112457 0.026652 268.096039 0.031309 270.112366 0.038033 276.137939 0.050289 277.133423 0.160601 277.144592 0.044036 278.141357 0.065901 278.153442 0.133604 278.164551 0.025811 279.112793 0.080725 279.149109 0.266572 279.159149 0.089346 280.120117 0.077663 284.127502 0.033381 290.153595 0.029127 291.14917 0.141973 291.160248 0.031366 292.156891 0.354916 292.16684 0.059981 293.164886 0.313114 296.114807 0.027602 297.123352 0.036487 305.128113 0.051598 305.164795 0.027795 307.18045 1.0 307.190735 0.095644 307.220093 0.063258 311.139069 0.308255 311.15036 0.060684 320.151978 0.109736 323.175537 0.026689 324.183228 0.282904 324.194641 0.043846 335.175385 0.479701 335.209961 0.031813 352.177795 0.188322 352.189423 0.034986 367.201447 0.508672 367.213654 0.081991 367.244965 0.031468 END IONS BEGIN IONS TITLE=CCMSLIB00012474605 PEPMASS=291.168 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Afrocurarine [M2+]2+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CCC1=C[N+]2=C(C=C1C3=CN4[C@H]5[C@@H]([C@H]3O)[C@H]\6C[C@H]7[C@@]5(CC[N+]7(C/C6=C\C)C)C8=CC=CC=C84)C9=C(CC2)C1=CC=CC=C1N9 INCHI=InChI=1S/C39H41N4O/c1-4-23-20-41-16-14-26-25-10-6-8-12-31(25)40-36(26)33(41)18-27(23)29-21-42-32-13-9-7-11-30(32)39-15-17-43(3)22-24(5-2)28(19-34(39)43)35(37(29)44)38(39)42/h5-13,18,20-21,28,34-35,37-38,44H,4,14-17,19,22H2,1-3H3/q+1/p+1/b24-5+/t28-,34-,35+,37-,38-,39+,43?/m0/s1 INCHIAUX=XLYRMGWBFRJWAJ-CJEULNAVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474605 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474605 SCANS=46 107.072723 0.227728 108.080849 0.195869 115.054604 0.333903 117.058044 0.144695 117.069679 0.109257 120.08078 0.142908 122.096893 0.199953 127.054817 0.087082 128.04866 0.128853 128.062119 0.110529 129.056946 0.139423 130.065353 0.258649 140.050247 0.07463 141.057739 0.068934 142.065536 0.282277 143.072952 0.629114 143.080353 0.102441 144.080719 0.117741 152.062149 0.082068 153.057861 0.069981 154.065384 0.270571 155.070679 0.084337 156.080093 0.134312 165.069885 0.08736 166.06485 0.147455 167.073227 0.286405 167.080811 0.073165 168.080154 0.222005 179.072388 0.095385 180.080795 0.374927 181.087097 0.091847 183.092133 0.214415 186.577011 0.071685 191.068085 0.109073 191.074219 0.165939 191.570374 0.125594 192.071167 0.093998 192.07515 0.166362 192.080521 0.117547 192.579468 0.186738 193.086761 0.095504 194.096146 0.086017 197.570541 0.121816 197.578339 0.070033 198.074234 0.171876 198.578064 0.227881 199.081619 0.15006 199.565613 0.095635 199.58606 0.082525 203.570724 0.091225 203.5737 0.092877 204.07399 0.169735 204.080688 0.302211 204.091278 0.079346 204.579193 0.269259 204.58844 0.07503 205.062653 0.068516 205.081573 0.18507 205.08609 0.136851 205.586945 0.138019 206.089081 0.144989 206.575485 0.095821 209.570023 0.131061 210.07608 0.439782 210.577911 0.642901 211.587112 0.090014 212.088898 0.068585 212.594315 0.130111 213.583435 0.208307 213.587936 0.075271 216.080719 0.07232 216.577393 0.204006 217.081589 0.197548 217.084793 0.098248 217.088882 0.160499 217.586258 1.0 218.096146 0.249633 218.575241 0.071055 219.091888 0.414786 219.097626 0.076001 220.11232 0.08338 223.082489 0.192191 223.586395 0.75449 229.090149 0.068546 230.091431 0.074626 230.594788 0.28943 231.094772 0.501507 231.104416 0.091724 232.106308 0.06889 232.111145 0.113884 233.106827 0.15443 234.114105 0.095906 236.089645 0.07795 242.084198 0.097418 243.091553 0.578999 243.099777 0.086038 243.104111 0.088951 244.099808 0.906108 244.112595 0.127186 245.118011 0.1086 246.113876 0.13575 247.123032 0.187098 248.128586 0.06694 254.095154 0.072715 255.091339 0.21439 255.100433 0.086615 256.099762 0.491815 256.111877 0.10214 257.1073 0.416455 257.11911 0.108921 258.115265 0.373928 258.127441 0.0735 259.122986 0.749942 259.134827 0.108028 261.138367 0.095423 267.091736 0.114319 268.097229 0.068012 269.106964 0.304448 269.119537 0.08543 270.114929 0.266231 271.12265 0.413847 272.126373 0.17188 272.131866 0.112463 273.139313 0.430205 275.154083 0.188712 276.127716 0.075879 279.094635 0.09447 280.099243 0.07403 281.095917 0.085439 281.106964 0.132888 282.1138 0.077567 283.122192 0.102063 285.13855 0.092469 293.108612 0.080114 294.112152 0.075057 295.123932 0.085316 297.138977 0.107118 305.109802 0.069302 326.128174 0.071181 355.12265 0.075598 358.131744 0.079029 370.135498 0.106068 371.141937 0.070259 372.148346 0.08944 382.133636 0.323537 382.148376 0.100287 383.142212 0.349195 384.1492 0.374373 394.134766 0.09711 395.141907 0.183893 396.149292 0.262114 396.158783 0.081159 397.15683 0.246273 398.164124 0.766962 398.177551 0.139911 407.138824 0.132045 408.148529 0.154209 409.157135 0.129722 410.16568 0.204664 412.182007 0.087202 414.195587 0.150171 419.140961 0.114255 420.148102 0.097193 421.159668 0.086215 422.163818 0.161069 433.160156 0.084221 448.182007 0.087006 450.196136 0.073563 END IONS BEGIN IONS TITLE=CCMSLIB00012474606 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ajmaline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@H]1[C@@H]2C[C@@]3([H])[C@]([C@@]4([C@H](O)[C@H]52)C[C@@H]5N3[C@@H]1O)([H])N(C)C6=C4C=CC=C6 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=CCMSLIB00012474606 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474606 SCANS=47 103.054344 0.046388 105.069695 0.029489 106.06572 0.063425 107.075554 0.024769 108.080864 0.084944 109.07074 0.030595 110.060768 0.042477 110.096275 0.123691 115.054321 0.132449 116.058418 0.040629 117.060928 0.104315 118.065132 0.084871 120.080719 0.051959 127.054184 0.034632 128.056137 0.072109 129.065338 0.043518 130.065353 0.184181 131.07251 0.13729 132.080032 0.083051 138.091476 0.067106 142.065735 0.079423 143.072983 0.237307 144.080383 0.77673 144.189316 0.025316 145.085373 0.140701 146.094193 0.074096 152.061554 0.02515 154.066055 0.045641 155.072464 0.026661 156.080505 0.067416 157.088333 0.164718 158.096069 0.547964 159.098999 0.090193 166.068192 0.029096 167.073181 0.226101 168.080139 0.194637 169.085587 0.107731 170.094574 0.121636 171.097565 0.05586 172.090042 0.025443 172.107712 0.025546 173.087692 0.027524 174.091583 0.042774 179.07579 0.026827 180.081085 0.094991 181.087723 0.115426 182.096405 0.229812 183.099518 0.073836 184.111359 0.090474 185.108963 0.048 193.08815 0.051784 194.096344 0.261105 195.101379 0.109689 196.109116 0.068359 197.106934 0.030395 204.080704 0.038105 205.087433 0.039068 206.094223 0.037138 207.100647 0.035148 208.111267 0.071604 209.115158 0.037379 210.126831 0.132109 211.126648 0.042676 212.109665 0.061416 220.11145 0.079284 221.112823 0.04512 222.123657 0.043865 223.126419 0.031695 235.125031 0.033494 237.139816 0.043033 238.133423 0.056413 239.153503 0.062736 309.196228 0.026999 327.20694 1.0 327.364014 0.060718 328.210052 0.324372 329.213287 0.042472 END IONS BEGIN IONS TITLE=CCMSLIB00012474607 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akagerine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@@H](C[C@H](/C(C=O)=C\C)C1)N2C([C@@]1([H])N(CC3)C)=C3C4=CC=CC=C24 INCHI=InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18?,19+/m1/s1 INCHIAUX=LGSDYQBPJKYJCT-UZMQUIQSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474607 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474607 SCANS=48 103.05703 0.153027 104.060768 0.027919 105.072762 0.168423 106.072334 0.031611 107.053062 0.028405 109.067604 0.0419 115.057129 0.184835 116.060036 0.061681 117.065971 0.165518 118.068413 0.048026 119.088188 0.102776 121.068901 0.031133 125.063004 0.063087 127.056763 0.109553 128.059708 0.237204 129.07135 0.181357 130.068481 0.915183 131.074478 0.262465 132.082489 0.082603 133.069824 0.060009 140.058792 0.028766 141.070602 0.033444 142.068893 0.065907 143.076202 0.336188 144.083878 0.817431 144.18956 0.034519 145.087387 0.111333 151.057953 0.025459 152.064972 0.084505 153.070938 0.05517 154.068451 0.186192 155.075729 0.140224 156.083786 0.42107 157.09082 0.246879 158.098236 0.267032 159.100739 0.035976 165.072617 0.065408 166.071014 0.084331 167.07637 0.587225 168.083267 0.454774 169.089874 0.119578 170.096558 0.151896 171.101288 0.026797 177.070679 0.026898 178.077515 0.11324 179.080933 0.111785 180.084244 1.0 181.090256 0.428182 182.098679 0.275756 183.102295 0.058496 184.107803 0.027686 190.071838 0.029531 191.076599 0.192841 192.083557 0.213652 193.091599 0.260614 194.099319 0.418444 195.105865 0.145875 196.115356 0.46558 197.117462 0.090734 202.079575 0.026406 203.081589 0.031936 204.084473 0.453456 205.09082 0.363237 206.09935 0.536084 207.105942 0.26142 208.113647 0.168389 209.117416 0.044099 210.12999 0.074873 212.111404 0.04081 216.084045 0.044923 217.091644 0.212263 218.098892 0.230706 219.105789 0.101937 220.114975 0.454748 221.121475 0.273705 222.128647 0.143012 223.131546 0.031022 230.099457 0.116252 231.106644 0.120053 232.113953 0.096737 233.120544 0.040121 234.114548 0.03528 234.125076 0.061095 235.134628 0.071248 236.146072 0.311878 237.14946 0.07463 238.127258 0.046244 244.114899 0.02563 246.130585 0.105113 247.133789 0.032988 248.143723 0.047134 249.121262 0.064077 264.141235 0.603713 265.144867 0.149506 276.141235 0.069965 282.151031 0.039347 END IONS BEGIN IONS TITLE=CCMSLIB00012474608 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akuammicine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=C2NC3=CC=CC=C3[C@]24[C@@H]5C[C@@]1([H])/C(CN5CC4)=C\C INCHI=InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1 INCHIAUX=AGZMFTKKLPHOMT-DUJTVWLASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474608 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474608 SCANS=49 115.05349 0.108199 116.053619 0.034452 117.059563 0.038037 127.053299 0.070584 128.054596 0.062262 129.065704 0.039189 130.064713 0.085353 139.053238 0.052383 140.050858 0.052324 142.063904 0.036733 143.069687 0.035337 144.0793 0.043688 152.058289 0.054287 153.061386 0.029972 154.064346 0.159255 155.069427 0.052414 156.078751 0.043086 164.054565 0.025168 165.067261 0.042312 166.065125 0.107454 167.071609 0.228976 168.075638 0.109013 169.07576 0.167008 170.079803 0.048014 171.090408 0.032044 178.069672 0.052023 179.072632 0.05217 180.079803 0.213201 181.079208 0.237849 182.083984 0.280711 183.089111 0.097734 190.064896 0.078415 191.072327 0.168866 192.078903 0.125825 193.08548 0.111381 194.078796 0.028969 194.092651 0.075355 195.094666 0.047262 203.074371 0.036971 204.0802 0.33795 205.085022 0.226428 206.089874 0.213902 207.093765 0.133668 208.104538 0.069016 209.104797 0.039803 216.079681 0.084327 217.086807 0.179442 218.093292 0.253101 219.096054 0.214967 220.105164 0.171767 221.109985 0.071424 222.117813 0.030709 228.080429 0.040488 229.088898 0.048834 230.095261 0.155557 231.100052 0.134656 232.103851 0.107616 233.10643 0.223246 234.116943 0.207933 235.118164 0.078776 236.124023 0.026398 244.105301 0.036373 245.107224 0.029961 246.122604 0.069917 247.122147 0.116988 248.123016 0.077161 249.128799 0.036208 258.092133 0.114818 259.097229 0.053956 262.121368 0.036106 263.152496 0.098307 264.154541 0.032446 291.14859 1.0 291.299194 0.05038 292.152222 0.321584 293.15509 0.038197 END IONS BEGIN IONS TITLE=CCMSLIB00012474609 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akuammidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@@H]2C[C@@](N1[C@H](C2(CO)C(OC)=O)C3)([H])C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 INCHIAUX=RCEFXZXHYFOPIE-WBOATDDDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474609 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474609 SCANS=50 103.054024 0.031179 106.064926 0.204229 107.072411 0.093437 108.079659 0.044261 115.054207 0.086756 116.056976 0.028684 117.061417 0.109723 118.064964 0.036911 120.080124 0.043561 127.054153 0.067761 128.060623 0.196859 129.069321 0.258888 130.066101 0.217821 131.072418 0.062419 132.080399 0.063641 134.06076 0.066237 136.07515 0.03984 138.054825 0.03771 138.087631 0.026742 142.066574 0.026215 143.073914 0.203968 144.080566 0.311723 145.083786 0.037473 151.062775 0.28047 152.066559 0.050619 154.065613 0.085139 155.072495 0.067602 156.080688 0.364256 157.087372 0.131841 158.096161 0.315084 159.099365 0.039086 160.07634 0.034563 164.070633 0.02509 166.086182 1.0 166.201797 0.068364 167.074646 0.073628 167.086029 0.129877 168.082108 0.137652 169.084549 0.037326 170.096359 0.125982 180.083099 0.059279 180.100998 0.048464 181.090012 0.03851 191.074036 0.027286 192.082611 0.040807 192.101593 0.029645 193.089722 0.053471 194.096436 0.062705 196.103607 0.030748 204.081223 0.049064 205.087677 0.033629 206.095474 0.079211 207.102921 0.066052 208.110184 0.033392 217.088669 0.065322 218.094696 0.053328 219.095337 0.047446 220.105362 0.031429 222.126968 0.086692 224.142746 0.025342 230.096252 0.037228 231.10199 0.041238 232.10701 0.038435 233.109619 0.034737 246.125656 0.032873 247.123367 0.036987 249.138519 0.032972 263.152893 0.030732 291.149384 0.078241 323.175598 0.036306 353.186157 0.034551 END IONS BEGIN IONS TITLE=CCMSLIB00012474610 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akuammigine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=CO[C@@H](C)[C@@](C2)([H])[C@]1([H])C[C@](N2CC3)([H])C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1 INCHIAUX=GRTOGORTSDXSFK-BMYCAMMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474610 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474610 SCANS=51 115.053787 0.109696 116.057007 0.031022 117.067345 0.148872 118.068832 0.025761 127.053612 0.084157 128.056442 0.048663 130.06488 0.036016 143.072662 0.158222 144.080154 1.0 145.083496 0.138123 158.095459 0.026546 167.072205 0.037768 168.079224 0.02993 170.095261 0.026869 222.115784 0.034514 END IONS BEGIN IONS TITLE=CCMSLIB00012474611 PEPMASS=395.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akuammiline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]1(C[C@@H]/2C3(COC(C)=O)C(OC)=O)C([C@@]43CCN1CC2=C\C)=NC5=C4C=CC=C5 INCHI=InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?/m0/s1 INCHIAUX=QBHALCZZZWCCLV-AATGQAFQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474611 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474611 SCANS=52 103.054283 0.070654 105.069778 0.093267 106.066269 0.081319 107.074562 0.070403 108.080475 0.08014 115.054184 0.17397 116.056824 0.044115 117.064743 0.11206 118.065727 0.057456 120.080643 0.106593 121.085037 0.033187 122.096306 0.269807 123.09491 0.038391 127.054153 0.089662 128.05928 0.176104 129.068878 0.224776 130.065918 0.328928 131.071014 0.073993 132.080032 0.060888 134.095093 0.026728 139.054184 0.043286 140.053101 0.036646 141.068954 0.087164 142.066849 0.0681 143.073654 0.135757 144.080658 0.406408 145.083832 0.068982 152.061447 0.044013 153.06424 0.038465 154.065247 0.25212 155.071396 0.122646 156.080231 0.252988 157.08223 0.109413 158.090164 0.116356 165.069153 0.036646 166.066147 0.185604 167.072632 0.708561 168.07988 1.0 169.081467 0.298383 170.093872 0.120871 171.093063 0.075519 172.081345 0.04065 178.071793 0.052397 179.074265 0.075101 180.08165 0.340675 181.08432 0.170278 182.089584 0.166037 183.091812 0.140865 184.095993 0.148171 185.101166 0.040664 186.090332 0.029092 190.070572 0.026602 191.073807 0.123291 192.080429 0.145375 193.087357 0.192877 194.060181 0.093244 194.088928 0.253691 195.092606 0.107099 196.081757 0.118418 197.099548 0.041129 202.078049 0.034165 203.077957 0.04128 204.081299 0.37177 205.087158 0.241664 206.094498 0.287247 207.099258 0.175771 208.104919 0.170099 209.107788 0.058474 212.07457 0.035583 214.086044 0.028706 215.082657 0.027349 216.081131 0.112541 217.088074 0.590733 218.094696 0.472547 219.099503 0.241712 220.108734 0.239172 221.110687 0.195113 222.119522 0.12833 223.122131 0.062082 226.086349 0.071027 228.084198 0.040927 228.10199 0.156375 229.088165 0.040433 229.103851 0.039302 230.096237 0.360247 231.102692 0.376891 232.110153 0.478149 233.113754 0.231979 234.122528 0.190665 235.123322 0.106836 236.130676 0.052604 238.087723 0.09005 239.091278 0.030622 241.090637 0.035523 242.096024 0.06532 243.101761 0.096206 244.108978 0.145542 245.110687 0.180797 246.124725 0.381079 247.12851 0.268879 248.130447 0.148054 249.134674 0.104945 250.125946 0.104674 251.128036 0.030448 252.109589 0.054089 255.109955 0.026288 257.110779 0.025029 258.122803 0.100356 259.123291 0.134601 260.126953 0.135036 261.135132 0.105532 262.129791 0.057377 263.135864 0.047788 264.130432 0.085174 265.126495 0.033926 266.120026 0.040264 273.123413 0.032838 274.122742 0.086528 275.152924 0.225786 276.155762 0.090569 277.156036 0.038927 278.124451 0.059773 279.123016 0.04205 280.131989 0.056288 281.135864 0.025691 287.11969 0.02526 288.124176 0.03407 290.120239 0.031899 291.143433 0.05056 292.134766 0.091455 293.149231 0.045372 294.151031 0.027117 303.149078 0.146288 304.147095 0.060029 305.1362 0.036582 306.147797 0.140961 307.154846 0.072635 308.162415 0.029482 321.159302 0.061388 322.1633 0.026504 335.17511 0.306395 336.178406 0.102212 352.154663 0.034297 353.180115 0.027647 366.170258 0.202516 367.173584 0.068459 395.196289 0.355938 396.199921 0.124847 END IONS BEGIN IONS TITLE=CCMSLIB00012474612 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Akuammine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OC1=CC2=C(N(C)[C@]3(OC[C@]45C(OC)=O)[C@@]24CCN6[C@@]3([H])C[C@H]5/C(C6)=C\C)C=C1 INCHI=InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18-,20-,21-,22+/m0/s1 INCHIAUX=YILKZADAWNUTTB-QLWRWLBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474612 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474612 SCANS=53 103.054222 0.058311 105.069633 0.110174 106.066345 0.085026 107.069412 0.029741 107.075462 0.030217 107.084488 0.03908 108.080811 0.054587 115.054108 0.098163 116.054688 0.042783 117.060799 0.097787 118.065094 0.047088 119.072334 0.025376 120.08078 0.050675 122.09597 0.136757 124.11145 0.024599 127.054176 0.051495 128.05954 0.04621 129.067429 0.039131 130.06543 0.063863 131.063004 0.067665 132.078903 0.075753 133.056503 0.025925 133.06424 0.031829 134.060181 0.033333 134.094406 0.038882 136.11026 0.025802 141.067108 0.028016 142.066132 0.027263 143.07254 0.032491 144.076202 0.056961 145.060791 0.025161 146.060822 0.103556 147.067673 0.105451 148.074051 0.038229 152.060623 0.032374 153.066696 0.027019 154.065247 0.098421 155.071701 0.055548 156.079102 0.039026 158.062195 0.058811 159.067841 0.156869 160.075287 0.551345 161.079544 0.112013 162.08551 0.039806 165.069153 0.031679 166.067749 0.030135 167.073685 0.112437 168.079636 0.106311 169.079849 0.042974 170.062698 0.061008 170.09317 0.043302 171.070206 0.043657 172.076614 0.181959 173.08287 0.24506 174.05542 0.029456 174.089874 0.323343 175.065491 0.026988 175.077972 0.03034 175.093155 0.025905 178.069351 0.032087 179.075668 0.029287 180.080154 0.073185 181.085449 0.073314 182.061005 0.049453 182.086929 0.055682 183.06778 0.335605 184.074387 0.359328 185.080246 0.133169 186.089767 0.152209 187.09314 0.067773 188.102722 0.173544 189.104935 0.03323 190.085922 0.140724 191.074127 0.034599 191.087173 0.027891 192.080368 0.063552 193.08757 0.061375 194.094376 0.087407 195.075165 0.059441 196.075806 0.274495 197.082458 0.366657 198.089615 0.381695 199.090546 0.157598 200.090469 0.030201 200.099045 0.17287 201.10759 0.090805 204.080429 0.084964 205.086349 0.053832 206.091873 0.050724 207.071472 0.09129 208.077835 0.103877 208.09816 0.046999 209.084686 0.167339 210.090881 0.3323 211.095703 0.150611 212.100861 0.08776 213.100616 0.049677 214.090454 0.101568 216.06778 0.056003 216.099136 0.112312 217.086227 0.027209 218.093048 0.077777 219.09465 0.030244 220.077667 0.22997 221.082916 0.376172 222.090317 0.375268 223.097397 0.345394 224.087433 0.066431 224.102585 0.203017 225.103302 0.082992 226.096725 0.024842 226.105698 0.0295 232.079849 0.044407 232.095703 0.082917 233.083923 0.076102 234.091064 0.174274 235.096909 0.17292 236.10582 0.483747 237.111969 0.296345 238.120071 0.36311 239.122803 0.102024 244.086884 0.034858 246.092422 0.056481 247.098022 0.197843 248.102371 0.170515 249.104431 0.134711 250.107758 0.113986 250.119461 0.063927 251.1185 0.114832 252.130859 0.216854 253.132034 0.063662 255.089798 0.036835 258.101196 0.056292 259.094055 0.030701 260.124359 0.038446 261.108429 0.028642 262.12146 0.133336 263.120789 0.159616 264.108887 0.228896 265.119568 0.117232 266.115784 0.228112 267.119263 0.062275 268.103149 0.048276 268.129028 0.050284 276.120361 0.065075 277.127869 0.04059 278.121704 0.078907 279.135803 0.17148 280.133545 0.274746 281.106628 0.077742 281.134583 0.085697 282.114227 0.111163 283.117981 0.064221 290.117401 0.043313 293.160614 0.03071 294.150635 0.029603 296.127106 1.0 297.131195 0.270062 298.137878 0.06223 308.128448 0.086619 309.133453 0.026741 310.142761 0.050196 312.157532 0.035529 321.158844 0.06204 322.153229 0.039274 340.153931 0.305784 341.157074 0.102194 353.184845 0.04204 383.196106 0.483219 384.199158 0.174705 385.201385 0.030596 END IONS BEGIN IONS TITLE=CCMSLIB00012474613 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alloyohimbine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@@]3([H])C1)C4=C2C5=C(N4)C=CC=C5 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-FJDMERLMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474613 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474613 SCANS=54 115.054329 0.115774 116.058174 0.030588 117.068367 0.187668 118.069221 0.037182 127.054512 0.086019 128.056213 0.0442 130.06572 0.050764 134.096649 0.025364 143.073212 0.170712 144.080978 1.0 144.187576 0.056804 145.084244 0.157849 180.102295 0.030231 194.11795 0.029641 212.12912 0.044172 355.203278 0.039445 END IONS BEGIN IONS TITLE=CCMSLIB00012474614 PEPMASS=365.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alpha-colubrine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@]2([H])[C@@]([C@@]3([H])C[C@@H]4N(CC5)CC3=CCO2)([H])[C@@]6([H])[C@]45C7=CC=C(OC)C=C7N61 INCHI=InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 INCHIAUX=CAPUGADOGHKUQS-JPPAUQSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474614 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474614 SCANS=56 106.064621 0.065385 108.080032 0.046769 116.059921 0.024874 117.059349 0.027493 122.059929 0.040654 124.074883 0.026014 127.053459 0.02669 142.064651 0.037673 143.072235 0.126594 144.059097 0.134397 145.060028 0.031636 148.074738 0.035948 154.06488 0.103963 155.072113 0.152746 156.076263 0.031096 159.078873 0.066914 160.07663 0.044599 167.072388 0.038566 170.060196 0.063104 171.067505 0.135172 172.072311 0.032731 180.080048 0.024811 181.084534 0.027216 182.062668 0.036539 183.067551 0.074987 184.073349 0.029171 186.090607 0.391319 187.094101 0.069271 196.0755 0.039155 197.082428 0.040944 198.086746 0.049677 199.065781 0.069041 204.080704 0.036161 205.087036 0.03413 206.092148 0.026862 207.077499 0.027577 209.083542 0.024782 210.090179 0.037026 214.085464 0.459505 214.213287 0.02769 215.089355 0.091407 221.085403 0.025063 224.105042 0.05645 233.085907 0.031423 234.090881 0.047696 235.078659 0.039173 236.102264 0.045308 237.088135 0.034397 248.105438 0.034476 250.093948 0.067206 251.098053 0.030694 252.102448 0.146504 253.106079 0.039062 264.104279 0.082358 265.110138 0.025692 276.105225 0.029714 291.125427 0.030054 292.132568 0.05292 294.112793 0.240382 295.117157 0.066613 302.117859 0.031322 320.130341 0.058754 337.155457 0.114716 338.158569 0.038271 365.186279 1.0 365.35025 0.078566 366.189178 0.434858 366.353912 0.030899 END IONS BEGIN IONS TITLE=CCMSLIB00012474615 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alpha-methylyohimbine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](O)CC3)([H])[C@@]3([H])C1)C4=C2C5=CC(C)=CC=C5N4 INCHI=InChI=1S/C22H28N2O3/c1-12-3-5-17-16(9-12)14-7-8-24-11-13-4-6-19(25)20(22(26)27-2)15(13)10-18(24)21(14)23-17/h3,5,9,13,15,18-20,23,25H,4,6-8,10-11H2,1-2H3/t13-,15+,18+,19+,20?/m1/s1 INCHIAUX=GELZMWSFAYTMRI-DEQNHLMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474615 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474615 SCANS=57 103.05423 0.099929 105.069954 0.133761 106.066574 0.137778 107.074036 0.227839 108.080757 0.200633 109.083267 0.029 109.086861 0.024826 115.054054 0.22928 116.059273 0.06331 117.0672 0.314283 118.067711 0.113052 119.071373 0.033258 120.080963 0.155217 121.088341 0.296317 122.095154 0.169983 127.054764 0.086979 128.059113 0.185364 129.069107 0.239163 130.065811 0.639162 130.166412 0.034841 131.075012 0.179911 132.080963 0.106246 134.095856 0.152698 135.097763 0.030283 142.067749 0.03771 143.073792 0.308647 144.080673 1.0 144.186752 0.032311 145.084274 0.204284 146.09465 0.088988 148.110031 0.058915 154.066452 0.119017 155.072678 0.124657 156.08078 0.242673 157.087357 0.148253 158.0961 0.257478 159.100067 0.051269 160.111816 0.18536 161.116943 0.057761 164.107117 0.025804 167.073807 0.167377 168.08139 0.169652 168.08783 0.026101 169.082626 0.03059 169.087601 0.051267 170.095764 0.088263 171.099548 0.033405 172.107483 0.025849 178.118378 0.025171 180.082825 0.146571 180.097656 0.038278 181.087677 0.074347 182.095871 0.080836 183.096268 0.037975 185.107635 0.035123 188.107315 0.02497 191.074615 0.047069 192.080704 0.031677 192.103821 0.024672 193.089767 0.070582 194.099533 0.119064 194.114975 0.101397 195.102615 0.031424 195.112396 0.029486 196.109131 0.033843 198.112396 0.039746 204.082275 0.085586 205.087524 0.085856 206.099411 0.10991 206.116501 0.294398 207.105652 0.035003 207.12001 0.063088 208.115265 0.070934 208.127579 0.057348 209.12085 0.052801 212.127213 0.04639 217.088684 0.083557 218.096695 0.108363 219.1017 0.055422 220.117111 0.064853 220.131638 0.264558 221.116623 0.037638 221.132462 0.066914 224.127075 0.072214 226.143021 0.18383 227.145996 0.033376 230.097214 0.082602 231.102829 0.073251 232.111328 0.077509 233.117569 0.042971 234.125443 0.055929 235.127563 0.024823 238.141098 0.078099 240.159119 0.060651 244.111313 0.027376 246.126328 0.060594 248.14238 0.082472 249.144226 0.024951 260.14151 0.041119 280.13382 0.035696 294.148712 0.042022 298.142853 0.03864 306.148163 0.030633 308.163574 0.046275 312.159271 0.045373 320.167542 0.037955 326.175079 0.066442 327.176941 0.028236 338.176208 0.118624 339.177094 0.048072 351.204224 0.033581 369.216583 0.751727 370.219849 0.376474 371.22403 0.027036 END IONS BEGIN IONS TITLE=CCMSLIB00012474616 PEPMASS=355.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alpha-yohimbine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@H]1[C@H](CC[C@@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=O 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=CCMSLIB00012474616 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474616 SCANS=55 108.081207 0.038871 115.054642 0.081923 117.070274 0.177106 117.077515 0.026473 127.054665 0.072674 130.065506 0.041864 134.096756 0.044649 143.073578 0.132836 144.081482 1.0 144.097305 0.05365 144.109039 0.056978 192.102509 0.037087 END IONS BEGIN IONS TITLE=CCMSLIB00012474617 PEPMASS=297.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstofolinine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]2([H])CC(C3=CC=CC=C3N4C)=C4[C@]1([H])C[C@]5([H])[C@@]2([H])COC5=O INCHI=InChI=1S/C18H20N2O2/c1-19-15-7-11-10-5-3-4-6-14(10)20(2)17(11)16(19)8-12-13(15)9-22-18(12)21/h3-6,12-13,15-16H,7-9H2,1-2H3/t12-,13-,15+,16+/m1/s1 INCHIAUX=KPCQTOKITJYXQO-VDERGJSUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474617 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474617 SCANS=58 103.054306 0.143978 107.072617 0.146802 108.081657 0.049105 109.028221 0.063046 113.038284 0.055616 120.080849 0.048223 128.050354 0.118582 128.061172 0.065352 131.073669 0.089819 131.083389 0.06025 142.063889 0.052348 143.072678 0.253572 143.080612 0.048325 144.080688 0.973479 144.088058 0.238792 144.099823 0.066115 154.0616 0.05922 154.066757 0.05171 156.078079 0.057314 156.080994 0.070026 157.088379 0.110727 158.096695 0.176586 158.105682 0.068693 166.080551 0.048126 167.073502 1.0 167.082245 0.23944 167.093307 0.046683 168.080994 0.442683 168.089966 0.097654 168.110916 0.047802 169.089249 0.333812 169.09671 0.07661 170.100555 0.056509 180.080978 0.18143 182.090439 0.084043 182.097107 0.730731 182.105759 0.109979 183.069305 0.072688 183.097656 0.152466 183.104919 0.06486 184.111374 0.077531 193.088104 0.153066 194.094254 0.131395 197.085175 0.05043 197.108856 0.124424 198.111938 0.050807 204.079575 0.116832 204.08931 0.057081 205.08342 0.046227 207.1082 0.06816 208.110535 0.073066 220.113403 0.093279 222.117126 0.048266 222.128769 0.110158 223.11261 0.052352 223.120529 0.051935 237.099625 0.071295 238.141495 0.046835 END IONS BEGIN IONS TITLE=CCMSLIB00012474618 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstolactone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1C(OC[C@@]([C@@]/1([H])C2)([H])[C@@](C3)([H])N[C@]2([H])C4=C3C5=CC=CC=C5N4C)=O INCHI=InChI=1S/C20H22N2O2/c1-3-11-13-8-17-19-14(12-6-4-5-7-18(12)22(19)2)9-16(21-17)15(13)10-24-20(11)23/h3-7,13,15-17,21H,8-10H2,1-2H3/b11-3+/t13-,15+,16-,17-/m0/s1 INCHIAUX=MXJZROHBCMNZRV-HEFOGRCKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474618 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474618 SCANS=59 103.053726 0.063732 104.049446 0.881414 104.056244 0.144171 104.069626 0.034317 105.069901 0.042098 106.064636 0.042841 108.043777 0.02788 110.059639 0.067043 115.054024 0.101229 117.057045 0.099615 117.069565 0.037046 118.065285 0.05783 122.059891 0.547725 122.067444 0.080207 127.054962 0.042751 128.049591 0.055308 128.062546 0.049364 129.057526 0.025905 129.068985 0.056794 130.064789 0.202145 130.072205 0.032175 131.072891 0.294252 131.080643 0.043619 132.080582 0.093259 134.059753 0.069531 143.072723 0.183547 143.081116 0.024976 144.080505 1.0 144.088669 0.17181 144.108002 0.037377 146.096619 0.072462 152.061859 0.026492 152.069687 0.047117 154.065384 0.053976 155.072739 0.049893 156.080841 0.103508 157.088593 0.179599 157.096939 0.02706 158.0961 0.18837 158.104538 0.027396 167.072723 0.816327 167.081238 0.130829 167.093292 0.03344 167.102539 0.033772 168.08049 0.25228 168.089172 0.046296 169.088593 0.168248 170.096207 0.176712 172.11171 0.024695 179.07312 0.026948 180.080566 0.186387 180.08815 0.036428 181.088379 0.483039 181.098145 0.037288 182.096329 0.325874 182.104065 0.055701 191.072815 0.027414 192.080734 0.076019 193.088531 0.292489 193.097916 0.056129 194.096283 0.426839 194.106018 0.112543 195.091476 0.036687 197.083649 0.029462 197.107101 0.091101 204.08049 0.096458 205.088455 0.094882 206.096588 0.123393 207.10463 0.090595 208.111908 0.215544 208.121704 0.029815 217.088028 0.065798 218.096313 0.175124 218.10498 0.030952 219.103729 0.081172 220.075958 0.052462 220.112 0.114844 221.084167 0.028079 230.096695 0.06604 231.103714 0.089803 232.111755 0.087087 233.120453 0.029263 234.091461 0.030115 234.127823 0.038388 236.107224 0.083692 244.111603 0.095436 245.119919 0.05334 246.126572 0.037043 248.142944 0.025374 END IONS BEGIN IONS TITLE=CCMSLIB00012474619 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstonerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@]3([H])C4=C(C5=CC=CC=C5N4C)C[C@]2([H])N3C)=O INCHI=InChI=1S/C21H24N2O2/c1-12(24)16-10-25-11-17-14(16)8-20-21-15(9-19(17)22(20)2)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m0/s1 INCHIAUX=PMIRJPWEIZTLEG-KTGNWYGMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474619 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474619 SCANS=60 103.053772 0.043299 105.070702 0.095094 106.064529 0.072654 107.073158 0.258811 107.080109 0.034702 108.080536 0.157084 108.08786 0.038836 115.054253 0.109811 117.057213 0.113719 117.06913 0.056446 118.064957 0.052949 120.080376 0.060463 121.088707 0.152632 122.096718 0.059113 123.044861 0.087177 128.060867 0.033923 129.068848 0.036235 130.06488 0.092686 131.073059 0.363351 131.081055 0.063338 132.081055 0.126467 133.065964 0.033449 135.068802 0.032717 136.075928 0.053135 136.111755 0.090642 142.065414 0.037162 143.073441 0.205374 143.083374 0.044276 144.080933 1.0 144.089432 0.188586 144.100815 0.042121 146.096283 0.219859 146.104172 0.050132 148.075256 0.116016 149.083771 0.035836 150.090744 0.042372 154.065674 0.043141 156.080643 0.080301 157.08847 0.202201 157.097351 0.043026 158.096634 0.443663 158.106216 0.07025 162.091736 0.06557 164.106781 0.103086 167.073486 0.514007 167.082275 0.08612 168.081192 0.143931 169.088669 0.089057 170.096725 0.10718 172.110962 0.139346 172.119095 0.041334 174.093124 0.038006 180.082245 0.09262 181.089233 0.263134 181.096924 0.045077 182.096283 0.339188 182.104202 0.06601 183.091492 0.117572 183.104172 0.0378 184.112732 0.074438 192.081009 0.066728 192.102066 0.08227 193.08844 0.200789 193.098129 0.041009 194.096741 0.436732 194.103607 0.078938 195.104019 0.103703 196.112564 0.043546 197.106918 0.2077 204.080704 0.077542 205.088806 0.095512 206.095718 0.133137 206.106033 0.041161 207.105103 0.143654 207.115433 0.035959 208.112534 0.156431 210.128387 0.037053 211.123154 0.045886 217.089294 0.04162 218.096954 0.111326 219.104233 0.121857 219.112595 0.033014 220.112457 0.082526 221.107117 0.040271 222.09169 0.08456 222.127991 0.057739 230.097321 0.08238 231.103409 0.065481 231.11174 0.032002 232.111435 0.071392 234.091766 0.035306 234.128067 0.052347 235.123077 0.043078 244.112473 0.074215 245.120758 0.043475 246.128983 0.03325 END IONS BEGIN IONS TITLE=CCMSLIB00012474620 PEPMASS=349.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC INCHI=InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 INCHIAUX=WYTGDNHDOZPMIW-RCBQFDQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474620 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474620 SCANS=62 115.0541 0.047779 140.049652 0.026903 154.065033 0.025466 167.060364 0.042723 180.080627 0.025666 181.07579 0.040373 182.083817 0.136748 193.075928 0.042125 195.091675 0.215634 195.100769 0.033702 205.076019 0.35831 205.085724 0.048228 206.083939 1.0 206.093018 0.09927 206.117203 0.049795 207.091812 0.997415 207.100952 0.096828 207.12532 0.051817 217.076157 0.133299 219.091721 0.235212 219.101318 0.090507 232.099487 0.060079 233.107269 0.160602 234.078552 0.080539 235.0867 0.98657 235.122131 0.050293 245.106995 0.050939 247.123138 0.076618 261.06601 0.506294 261.075775 0.065597 261.10318 0.025656 261.138733 0.033214 263.08139 0.236511 263.09201 0.035425 277.097321 0.275921 277.108093 0.040753 END IONS BEGIN IONS TITLE=CCMSLIB00012474621 PEPMASS=435.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstonine-6-methylpropionate [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=CO[C@@H](C)[C@@]2([H])C[N+](C=C(CCC(OC)=O)C3=C4NC5=C3C=CC=C5)=C4C[C@@]21[H])OC INCHI=InChI=1S/C25H26N2O5/c1-14-18-12-27-11-15(8-9-22(28)30-2)23-16-6-4-5-7-20(16)26-24(23)21(27)10-17(18)19(13-32-14)25(29)31-3/h4-7,11,13-14,17-18H,8-10,12H2,1-3H3/p+1/t14-,17-,18+/m0/s1 INCHIAUX=CHERDKOWGPDVSA-JCGIZDLHSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474621 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474621 SCANS=61 167.070374 0.03084 168.078705 0.028084 180.078842 0.030675 191.071411 0.048494 192.078171 0.080305 193.08165 0.030317 195.090118 0.111959 205.075531 0.040895 206.082718 0.165746 207.08931 0.118091 208.096832 0.061354 218.082642 0.238767 219.090363 1.0 220.096466 0.465975 221.101929 0.088355 230.082993 0.029847 231.089615 0.12016 232.097336 0.164574 233.105072 0.198506 234.106796 0.063607 243.090408 0.043816 245.105057 0.046843 246.081131 0.055476 247.085449 0.606729 248.089584 0.165935 260.098145 0.075153 261.101135 0.472917 262.104095 0.114397 273.109161 0.026125 275.080139 0.133312 276.085815 0.066657 289.095734 0.20884 290.101929 0.169515 291.10614 0.0442 292.118317 0.104722 293.126495 0.262702 294.13028 0.068077 305.12674 0.090654 306.130249 0.027754 307.1409 0.034225 317.090515 0.071242 319.138824 0.029163 320.118805 0.030028 321.121643 0.06085 333.15625 0.037692 347.101746 0.17201 348.10434 0.047215 349.116364 0.187826 350.120026 0.052881 363.13208 0.163436 364.134583 0.047975 375.167419 0.026376 END IONS BEGIN IONS TITLE=CCMSLIB00012474622 PEPMASS=367.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Alstophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C)C1=COC[C@@]([C@@]1([H])C2)([H])[C@@](C3)([H])N(C)[C@]2([H])C4=C3C(C=C5)=C(C=C5OC)N4C INCHI=InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1 INCHIAUX=XFPCHWBAIJUKFN-MTOHEIAKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474622 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474622 SCANS=63 105.069778 0.101213 107.072815 0.202017 108.080956 0.262343 117.056801 0.083958 120.08094 0.148389 121.089088 0.193128 122.096748 0.214682 123.044502 0.066113 131.073029 0.411687 131.079865 0.070177 132.080368 0.163387 133.065094 0.065557 134.059875 0.117322 136.075302 0.061563 136.113251 0.110193 144.080215 0.060072 145.08844 0.138297 146.060333 0.060553 146.096176 0.326345 148.075333 0.217167 148.082855 0.055258 149.08461 0.093217 150.091461 0.206831 151.075882 0.110145 156.080276 0.057021 159.067978 0.542443 159.078156 0.070202 160.075745 0.128492 161.082977 0.09189 162.090424 0.068962 164.106888 0.164917 168.08136 0.115268 169.089508 0.05944 172.076492 0.051603 173.083221 0.102126 174.091873 1.0 174.10144 0.148836 180.08075 0.051768 181.089127 0.127015 182.059662 0.094421 184.076767 0.058866 185.084229 0.062375 186.091263 0.085994 187.098328 0.129384 188.107849 0.241491 192.102203 0.070374 194.096283 0.115543 195.10463 0.051779 196.075119 0.156618 197.084015 0.149128 198.091614 0.079433 199.097382 0.062789 200.105865 0.088108 202.123398 0.091024 206.096588 0.092041 207.10408 0.078498 208.075363 0.056546 210.092178 0.112851 211.099365 0.066937 212.106552 0.139971 213.102676 0.088977 218.096848 0.055842 222.091293 0.148468 223.100388 0.119465 224.107971 0.158125 226.110596 0.066115 227.118988 0.086709 232.112091 0.060768 237.115219 0.133759 238.124771 0.094834 248.105545 0.065964 250.123611 0.099604 251.118637 0.071318 262.121918 0.116987 END IONS BEGIN IONS TITLE=CCMSLIB00012474623 PEPMASS=297.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Andrangine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@]12CC[C@]34[C@H]1N(C[C@@H]5[C@H]2O5)CC[C@H]3C6=CC=CC=C6N4 INCHI=InChI=1S/C19H24N2O/c1-2-18-8-9-19-13(12-5-3-4-6-14(12)20-19)7-10-21(17(18)19)11-15-16(18)22-15/h3-6,13,15-17,20H,2,7-11H2,1H3/t13-,15+,16+,17-,18+,19+/m0/s1 INCHIAUX=IOCNGIQAXDXGOL-XBHSAZQKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474623 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474623 SCANS=64 103.054146 0.076076 104.049461 0.040198 105.069786 0.113944 106.065163 0.36077 106.07209 0.05049 107.072952 0.081278 107.085503 0.056614 108.080849 0.117545 110.060165 0.036255 110.096489 0.037087 115.054451 0.158876 116.062027 0.026179 117.057411 0.207373 117.069847 0.19875 117.077507 0.038065 118.065254 0.333621 118.072708 0.056637 119.07299 0.10298 119.085182 0.034699 120.080757 0.18911 120.088135 0.026481 121.088432 0.051017 122.096687 0.115923 127.05442 0.097264 128.0495 0.059149 128.062027 0.069258 129.070084 0.097216 130.065216 1.0 130.072678 0.147804 130.091522 0.038682 131.073135 0.164814 131.084732 0.054423 132.081009 0.32819 132.088806 0.050734 133.088699 0.089423 134.096603 0.135997 135.104385 0.039224 136.112167 0.051718 142.065201 0.037252 143.072891 0.305307 143.080994 0.053213 144.080994 0.822354 144.088959 0.116789 146.09668 0.077204 148.075607 0.316094 148.084244 0.042767 148.112183 0.205594 148.11882 0.040896 150.128098 0.053754 154.065292 0.08031 155.060699 0.039318 155.072617 0.075874 156.080917 0.18937 156.089722 0.025162 157.08876 0.065188 158.09671 0.149014 160.112152 0.195384 160.120544 0.035322 167.072937 0.265591 167.081345 0.044972 168.080826 0.531485 168.089645 0.079784 169.07634 0.039312 170.096344 0.121053 171.091187 0.033986 178.122833 0.149204 180.080826 0.313569 180.089249 0.04679 181.088501 0.106365 182.09639 0.26047 182.105698 0.042575 183.092026 0.053198 184.111618 0.030333 192.080856 0.034535 193.088318 0.086384 194.096344 0.441256 194.105286 0.064695 195.104263 0.13469 195.11348 0.025999 196.112 0.100024 197.106857 0.042515 205.088608 0.027623 206.083725 0.029749 206.096191 0.070328 207.091446 0.071708 207.103851 0.029578 208.09964 0.042348 208.111771 0.107286 209.107544 0.121173 209.117935 0.030449 210.127686 0.113872 212.143433 0.027187 218.09639 0.039399 219.091324 0.049243 220.099152 0.050311 220.111923 0.047328 221.107147 0.182129 221.117981 0.047416 222.126434 0.025575 223.123062 0.049479 225.137894 0.033882 232.112106 0.025947 233.107437 0.032066 234.115158 0.029913 234.127197 0.036729 235.123276 0.064695 239.118088 0.035981 247.122086 0.041139 249.138748 0.169529 249.149261 0.031054 261.138916 0.029078 263.154419 0.034644 END IONS BEGIN IONS TITLE=CCMSLIB00012474624 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Andranginine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C([C@@]12[C@](C3=CCC2)([H])N(CC=C3)CCC4=C1NC5=CC=CC=C54)OC INCHI=InChI=1S/C21H22N2O2/c1-25-20(24)21-11-4-6-14-7-5-12-23(19(14)21)13-10-16-15-8-2-3-9-17(15)22-18(16)21/h2-3,5-9,19,22H,4,10-13H2,1H3/t19-,21-/m1/s1 INCHIAUX=UIYPJGBLADKALM-TZIWHRDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474624 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474624 SCANS=65 103.054337 0.036819 104.05024 0.056107 105.057854 0.19803 105.064651 0.035378 106.065689 0.119488 115.054985 0.432537 115.062469 0.050605 117.070412 0.055926 118.065796 0.05918 120.081039 0.025636 127.055611 0.046023 128.050201 0.125427 128.062592 0.143234 128.070007 0.026566 129.07045 0.120625 130.065826 0.317706 130.073212 0.0574 132.0811 0.109252 132.087311 0.027223 140.049698 0.040607 141.070145 0.130642 142.065659 0.673033 142.073166 0.142291 142.08429 0.033382 142.091827 0.030356 143.086166 0.074052 144.081589 0.243761 144.0896 0.053332 153.070953 0.030395 154.065781 0.203896 154.074158 0.050242 155.073898 0.257935 155.081726 0.049972 156.081497 0.101019 157.077118 0.174573 157.085876 0.040187 158.084213 0.074231 167.073639 0.495495 167.082108 0.124231 167.094452 0.033489 168.081436 1.0 168.089386 0.198335 168.105881 0.046216 170.060074 0.048272 170.096909 0.448049 170.106583 0.091542 170.126678 0.024604 180.081619 0.088392 181.088608 0.033273 183.068024 0.02641 196.077454 0.070539 198.091583 0.030451 204.081848 0.04352 205.088348 0.035689 208.112411 0.025593 217.088882 0.073437 217.098022 0.028393 218.096909 0.061142 219.091675 0.039942 230.09729 0.110441 231.104752 0.069955 232.100616 0.054062 232.110413 0.035148 233.108231 0.031352 242.096329 0.033924 243.105164 0.041958 245.107758 0.170168 245.11882 0.032626 246.127747 0.047182 247.123337 0.053975 259.123169 0.1532 259.130859 0.090192 273.137695 0.025645 275.155426 0.028598 END IONS BEGIN IONS TITLE=CCMSLIB00012474625 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustilobine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@]12COCC=C3CN(Cc(c2[nH]4)c5c4cccc5)CC[C@]13[H])=O INCHI=InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3/t16-,20-/m0/s1 INCHIAUX=IFPNVCKONQNHIZ-JXFKEZNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474625 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474625 SCANS=66 106.065254 0.097039 108.080757 0.045086 109.088211 0.033989 115.054779 0.079309 116.049812 0.03752 118.064758 0.037573 122.060249 0.050923 124.075569 0.045454 127.05397 0.055128 128.062271 0.168997 128.070816 0.035812 129.070129 0.610227 129.077866 0.09652 129.092117 0.026713 132.080414 0.026304 142.064255 0.100256 144.080612 0.057675 148.075684 0.032622 154.06514 0.126381 154.074432 0.027566 155.073395 0.068496 156.080856 1.0 156.089264 0.166442 156.105621 0.045823 167.073395 0.03338 170.060333 0.089455 180.080994 0.033957 181.089676 0.024737 192.081131 0.027873 193.088303 0.038286 194.096542 0.041627 206.096558 0.040416 208.11264 0.037752 218.096329 0.029861 220.112106 0.02741 END IONS BEGIN IONS TITLE=CCMSLIB00012474626 PEPMASS=707.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustilongine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN([C@@]([C@@]1([H])[C@@]([C@@]([C@H](C)C2=C(OC)C=C3C([C@@]4([C@@H]5C(OC)=O)C([C@@](C[C@]5([H])/C(C6)=C\C)([H])N6CC4)N3C)=C2)([H])[C@@H](O)OC1)([H])C7)([H])C8)[C@]7([H])C9=C8C%10=CC=CC=C%10N9C INCHI=InChI=1S/C43H54N4O5/c1-8-23-20-47-14-13-43-30-15-25(36(50-6)19-33(30)46(5)40(43)35(47)16-26(23)38(43)42(49)51-7)22(2)37-27-17-34-39-28(24-11-9-10-12-31(24)45(39)4)18-32(44(34)3)29(27)21-52-41(37)48/h8-12,15,19,22,26-27,29,32,34-35,37-38,40-41,48H,13-14,16-18,20-21H2,1-7H3/b23-8-/t22-,26-,27-,29-,32+,34+,35+,37+,38?,40?,41+,43+/m1/s1 INCHIAUX=VBKLBFOJXKOOOC-UUDGNBAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474626 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474626 SCANS=67 108.079491 0.047524 108.082764 0.03926 109.065567 0.028561 122.095825 0.037688 123.099792 0.05606 136.073563 0.038928 136.11171 0.072702 148.076935 0.027673 168.100586 0.094338 182.098679 0.027434 199.125992 0.026879 214.120972 0.037263 216.138153 0.038786 228.139465 0.044263 235.097 0.025468 260.127167 0.091395 264.137756 0.029228 265.107513 0.026811 265.144104 0.028383 266.152313 0.034333 292.168701 0.053208 303.184845 0.028872 321.196106 0.175555 321.208527 0.043873 324.15509 0.034762 324.161011 0.04589 324.165497 0.032192 326.170563 0.03685 336.213684 0.024973 351.179016 0.027811 352.189362 0.063252 363.209503 0.062037 367.196533 0.063435 367.210602 0.028994 369.212585 0.026011 395.194824 0.026188 395.232635 1.0 395.248322 0.187287 395.265106 0.060606 395.277466 0.043621 679.382019 0.03607 679.396606 0.024853 707.392395 0.036731 707.414124 0.415333 707.452393 0.026772 707.461426 0.027434 708.430176 0.029144 END IONS BEGIN IONS TITLE=CCMSLIB00012474627 PEPMASS=675.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustilongine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN([C@@]([C@@]1([H])[C@@]([C@@]2([H])[C@@](OC(C=C3C(C4([C@]5([H])C(OC)=O)[C@@]([C@@](C[C@]5([H])/C(C6)=C\C)([H])N6CC4)([H])N3C)=C7)=C7[C@H]2C)([H])OC1)([H])C8)([H])C9)[C@]8([H])C%10=C9C%11=CC=CC=C%11N%10C INCHI=InChI=1S/C42H50N4O4/c1-7-22-19-46-13-12-42-29-14-24-21(2)36-26-16-33-38-27(23-10-8-9-11-30(23)44(38)4)17-31(43(33)3)28(26)20-49-41(36)50-35(24)18-32(29)45(5)39(42)34(46)15-25(22)37(42)40(47)48-6/h7-11,14,18,21,25-26,28,31,33-34,36-37,39,41H,12-13,15-17,19-20H2,1-6H3/b22-7-/t21-,25-,26-,28-,31+,33+,34+,36+,37?,39?,41+,42?/m1/s1 INCHIAUX=QMDRJCLJQMUIBN-PUYKHPGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474627 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474627 SCANS=68 105.067413 0.024781 108.081772 0.213173 108.089493 0.033136 109.064842 0.071703 110.068588 0.026032 110.096024 0.06057 113.078926 0.024982 122.096527 0.10604 123.100151 0.058948 124.074348 0.11285 124.077988 0.048819 124.08316 0.029358 136.074112 0.09369 136.110443 0.101202 136.113297 0.080201 136.119476 0.030266 142.066757 0.03136 144.080658 0.071856 144.087616 0.029534 146.0961 0.029301 146.098572 0.038431 148.081848 0.02582 158.095016 0.086963 158.098297 0.048193 159.103821 0.029859 166.084793 0.049617 166.08844 0.036826 168.102432 0.234805 168.11203 0.045669 170.09697 0.038061 172.109756 0.046003 176.105362 0.032384 181.090164 0.036455 182.095871 0.137952 182.104889 0.028875 184.112381 0.046222 186.091202 0.044198 193.106796 0.025865 194.095734 0.064329 194.117599 0.038866 195.104355 0.046884 197.10585 0.130022 197.116608 0.041063 199.121948 0.087453 200.108292 0.044823 213.116211 0.038299 213.136734 0.056121 214.121719 0.055669 214.128616 0.030006 222.129684 0.048604 224.107224 0.034847 225.126373 0.025092 225.138687 0.041763 226.12175 0.057403 238.120209 0.042025 238.124619 0.090373 244.099014 0.092854 244.105713 0.027326 246.114731 0.099489 252.136398 0.059171 252.14743 0.033461 259.119995 0.033593 264.138885 0.053569 264.14505 0.031394 268.133911 0.0259 272.124908 0.047454 275.144684 0.028333 277.168243 0.025384 278.119446 0.049864 278.1539 0.055087 278.163635 0.02467 284.126312 0.027049 290.177521 0.034804 296.12793 0.028674 310.143097 0.04672 310.151215 0.039287 312.156158 0.030843 312.162262 0.046109 321.186249 0.025204 321.196167 0.328541 321.203247 0.117004 321.21582 0.029628 326.137299 0.032897 327.154297 0.027105 338.172089 0.106063 338.176483 0.061052 349.191284 0.103965 350.173279 0.028104 352.190765 0.055901 352.202576 0.028346 353.186462 0.136769 353.199188 0.030635 359.211456 0.027804 380.208588 0.024737 381.218353 0.958805 381.234589 0.159388 381.248657 0.043128 381.260101 0.071696 397.229034 0.034512 406.21991 0.027164 407.234558 0.046727 420.203979 0.028379 486.277649 0.03179 491.248138 0.024681 495.283325 0.041063 509.24646 0.030165 538.266052 0.032078 540.286682 0.072169 554.300171 0.028317 568.311401 0.026234 572.297119 0.032676 632.350769 0.076661 643.367554 0.027305 644.346863 0.036238 646.354065 0.027094 647.360718 0.114973 658.371582 0.031324 675.390015 1.0 675.405884 0.244746 675.430298 0.053728 675.448181 0.053465 END IONS BEGIN IONS TITLE=CCMSLIB00012474628 PEPMASS=677.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustilongine K [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN([C@@]([C@@](CO)([H])[C@@]([C@@](C(C)=O)([H])CC1=CC2=C(C3=C([C@@](C[C@]4([H])/C(C5)=C\C)([H])N5[C@H]([C@]4([H])CO)C3)N2C)C=C1OC)([H])C6)([H])C7)[C@]6([H])C8=C7C9=CC=CC=C9N8C INCHI=InChI=1S/C42H52N4O4/c1-7-23-19-46-37-17-31-29-18-40(50-6)24(13-35(29)45(5)42(31)39(46)14-27(23)32(37)20-47)12-26(22(2)49)28-15-38-41-30(16-36(43(38)3)33(28)21-48)25-10-8-9-11-34(25)44(41)4/h7-11,13,18,26-28,32-33,36-39,47-48H,12,14-17,19-21H2,1-6H3/b23-7-/t26-,27+,28-,32+,33+,36-,37-,38-,39-/m0/s1 INCHIAUX=HQSMXYNYJRWMRB-LJWUJUOSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474628 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474628 SCANS=69 124.076309 0.037831 136.07663 0.041788 138.09137 0.286457 138.099411 0.049119 184.112396 0.044223 186.127487 0.042472 197.108292 0.027121 200.106842 0.083302 202.122757 0.032953 213.115189 0.041352 214.123001 0.259429 214.133179 0.072475 228.137741 0.048539 251.154083 0.028941 333.195923 0.168844 333.207031 0.039753 350.198334 0.030333 351.207062 1.0 351.218842 0.232792 351.248932 0.050843 365.222534 0.10176 538.305481 0.053452 677.40741 0.048796 END IONS BEGIN IONS TITLE=CCMSLIB00012474629 PEPMASS=314.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=CC1=CN=CC(C2=O)=C1C=C(N2CC3)C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 INCHIAUX=FACXQEOSOVJIPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474629 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474629 SCANS=70 115.051598 0.115608 116.049515 0.25716 117.05555 0.138501 118.061996 0.038203 128.049911 0.02913 130.064148 0.034458 140.04921 0.033606 142.05336 0.142956 143.060226 0.111308 144.066666 0.026749 169.068527 0.038646 171.055374 0.073841 216.076752 0.046429 217.081528 0.035725 229.07901 0.025771 230.08551 0.026282 241.080521 0.041764 242.083481 0.106737 243.089111 0.12894 244.093079 0.064476 255.0896 0.063176 256.095245 0.070823 257.10083 0.052991 268.090271 0.075728 269.09729 0.091621 270.102112 0.234609 271.105042 0.107548 272.092407 0.030591 282.101227 0.032521 283.105682 0.024697 284.112152 0.027896 288.112823 0.029699 297.092102 0.046207 298.097107 0.230779 299.103729 0.353035 300.107605 0.111322 312.112488 0.16271 313.11676 0.079574 314.128448 1.0 315.131592 0.396665 316.133667 0.062933 END IONS BEGIN IONS TITLE=CCMSLIB00012474630 PEPMASS=332.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Angustoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC(O)c1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O INCHI=InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3 INCHIAUX=NDHJXXLIRWAMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474630 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474630 SCANS=71 273.090698 0.039778 286.09848 0.025723 288.113983 0.091377 301.085541 0.109235 302.093292 0.03679 314.093323 0.027193 314.1297 0.08468 316.109589 1.0 316.149323 0.074683 317.116028 0.025089 END IONS BEGIN IONS TITLE=CCMSLIB00012474631 PEPMASS=793.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Anhydro-vinblastine-disulfate [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CCC1=CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC INCHI=InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3 INCHIAUX=FFRFGVHNKJYNOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474631 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474631 SCANS=72 108.080872 0.083731 110.095932 0.211367 121.064903 0.050546 122.096413 0.270266 122.103714 0.047803 124.111931 0.137022 130.065018 0.061414 135.104324 0.057999 136.111572 0.159432 144.080978 0.426409 144.088898 0.062397 156.081024 0.048774 158.096802 0.054921 164.106918 0.110974 167.071106 0.041605 170.096466 0.04835 171.092316 0.119246 174.091675 0.073805 188.10733 0.162358 194.117493 0.04846 200.107422 0.09352 202.122955 0.053855 214.085999 0.042297 214.122284 0.057473 222.112778 0.055528 224.128143 1.0 224.138031 0.170836 226.143661 0.122232 230.118362 0.043529 249.138885 0.121841 251.154053 0.620796 251.164993 0.11472 253.169601 0.049712 258.112366 0.053706 260.128174 0.073627 263.153381 0.068208 265.169952 0.066731 272.128143 0.122359 277.146362 0.077438 277.169891 0.077308 279.161652 0.041701 292.169128 0.212287 294.18515 0.089673 305.164978 0.239245 305.178223 0.040897 320.163452 0.059602 321.194244 0.043936 322.180115 0.074255 327.148407 0.045375 329.165863 0.050852 335.176483 0.056146 337.190948 0.185477 341.16394 0.051394 347.17688 0.044999 349.191254 0.078063 352.190521 0.739537 352.20285 0.15742 377.18573 0.042244 379.201355 0.134283 381.217438 0.04927 462.255524 0.087678 463.295197 0.05007 464.270782 0.127342 469.233124 0.070961 490.249084 0.130645 492.264343 0.077307 522.274597 0.310625 522.290222 0.076613 524.290466 0.874336 524.306091 0.183342 524.324951 0.040772 531.285645 0.048862 563.311218 0.302889 631.363159 0.0905 633.381042 0.049276 673.373474 0.084345 691.385803 0.048717 701.367859 0.111151 715.382141 0.110826 715.393921 0.053617 733.395691 0.500768 775.407715 0.046724 793.416931 0.340259 END IONS BEGIN IONS TITLE=CCMSLIB00012474632 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Antirhine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=C[C@@H](CO)[C@](CC1)([H])C[C@@](N1CC2)([H])C3=C2C4=C(N3)C=CC=C4 INCHI=InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 INCHIAUX=RYMNVEAAYOFGCI-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474632 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474632 SCANS=73 103.052223 0.035045 115.052193 0.171208 116.056091 0.057115 117.064323 0.202115 118.066368 0.043788 127.052078 0.107995 128.053513 0.073194 129.061462 0.026093 130.063004 0.094786 131.06926 0.032408 136.109741 0.032667 142.063065 0.02667 143.070648 0.225554 144.078033 1.0 144.186493 0.064139 145.081711 0.184124 154.120239 0.061875 158.093674 0.041682 167.070938 0.058705 168.077332 0.045824 180.078186 0.041754 181.084351 0.026353 194.093369 0.040061 196.109192 0.033574 208.108978 0.024693 END IONS BEGIN IONS TITLE=CCMSLIB00012474633 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Apo-delta-14-vincamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]12[C@]3(CC)C=C(C(OC)=O)N4C5=CC=CC=C5C(CCN2CC=C3)=C41 INCHI=InChI=1S/C21H22N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-8,10,13,19H,3,9,11-12H2,1-2H3/t19-,21+/m1/s1 INCHIAUX=ZOOBFVQMUFLESF-CTNGQTDRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474633 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474633 SCANS=74 105.070145 0.043709 115.054245 0.062926 130.065216 0.095155 144.08075 0.081456 154.065002 0.127991 165.070038 0.042698 167.072937 0.121612 168.080521 0.048807 169.076385 0.100248 180.080841 0.345325 180.090256 0.040794 181.088043 0.100527 191.072479 0.083165 192.080597 0.193679 192.090195 0.04047 193.088608 0.226012 193.098938 0.038826 203.072784 0.040456 204.080811 0.265147 206.09668 0.056104 208.075592 0.085293 208.111496 0.058967 216.081009 0.256415 216.091095 0.042669 217.088593 1.0 217.098434 0.161178 217.122421 0.042543 218.096466 0.789802 218.105881 0.125556 228.080338 0.039188 230.096146 0.422929 230.106644 0.062932 231.104004 0.317835 231.114578 0.068265 232.111877 0.377907 232.121918 0.070242 238.08667 0.108621 244.098206 0.053671 244.111862 0.094367 245.106918 0.374848 245.118988 0.083519 246.12738 0.319062 246.137878 0.055576 247.136017 0.10705 251.094086 0.499665 251.104721 0.067788 262.086212 0.152084 263.094025 0.059514 264.102203 0.041929 266.117615 0.043725 275.094208 0.288005 276.101501 0.662954 276.112396 0.116303 278.116882 0.068843 288.101837 0.103099 289.096954 0.231153 289.108948 0.08661 290.10434 0.147243 290.117615 0.351499 290.129578 0.070245 305.128265 0.226097 305.139832 0.049502 306.149292 0.06029 END IONS BEGIN IONS TITLE=CCMSLIB00012474634 PEPMASS=265.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Apparicine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=C([C@]1([H])CCN(C2)C/C1=C/C)C3=C2C4=C(N3)C=CC=C4 INCHI=InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m0/s1 INCHIAUX=LCVACABZTLIWCE-SUSILRQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474634 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474634 SCANS=75 101.037727 0.05069 102.043701 0.047978 103.053085 0.149716 104.0522 0.050765 105.068169 0.166538 106.064377 0.381065 107.070885 0.049629 107.081596 0.107119 108.079819 0.745896 109.083389 0.106693 110.095116 0.096731 115.052788 0.388799 116.05632 0.118216 117.056992 0.331908 117.066757 0.205409 118.063713 1.0 119.07077 0.45486 120.077835 0.160483 127.052353 0.164252 128.057617 0.352675 129.061554 0.046481 129.067017 0.181954 130.06398 0.6122 131.070145 0.212733 132.078888 0.233749 133.085464 0.077997 134.094757 0.602154 135.098099 0.113834 139.051697 0.069713 140.051529 0.070168 141.059464 0.045937 142.063553 0.077989 143.071487 0.338585 144.078308 0.381345 145.082031 0.075191 151.05188 0.05579 152.059433 0.157192 153.064987 0.06919 154.063583 0.145115 155.068985 0.073861 156.078674 0.220238 157.084259 0.085054 158.094559 0.276048 159.097351 0.052138 163.051788 0.027789 164.059509 0.037657 165.067352 0.158682 166.066956 0.139419 167.071152 0.408441 168.077393 0.182485 169.082535 0.054911 170.094086 0.042934 176.059967 0.046186 177.064209 0.0525 178.071793 0.154053 179.075775 0.121794 180.078934 0.442715 181.084915 0.265001 182.091614 0.127876 183.095306 0.026457 189.066925 0.054585 190.064804 0.066692 191.070969 0.377098 192.078094 0.338154 193.085831 0.347704 194.093262 0.30403 195.097961 0.099287 196.107666 0.061961 203.071167 0.055671 204.07901 0.506896 205.084427 0.321584 206.092957 0.581966 207.094223 0.033295 207.099762 0.397743 208.107498 0.265187 209.111298 0.071573 216.078949 0.118205 217.08609 0.325014 218.092712 0.384604 219.094498 0.325142 220.105225 0.283836 221.114304 0.270988 222.123825 0.295704 223.127747 0.100962 230.094009 0.038957 231.097412 0.035914 232.108765 0.191263 233.106873 0.062505 233.116241 0.163086 234.111084 0.038473 234.121338 0.070142 235.121323 0.467016 236.132874 0.216346 237.141006 0.058624 248.138367 0.044496 249.137268 0.145204 250.143677 0.218504 251.147537 0.061353 END IONS BEGIN IONS TITLE=CCMSLIB00012474635 PEPMASS=308.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arboflorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1NC([C@@]2([H])[C@@]3([H])N(CCC4=C2NC5=C4C=CC=C5)CCC=C13)=O INCHI=InChI=1S/C19H21N3O/c1-11-12-6-4-9-22-10-8-14-13-5-2-3-7-15(13)21-17(14)16(18(12)22)19(23)20-11/h2-3,5-7,11,16,18,21H,4,8-10H2,1H3,(H,20,23)/t11-,16-,18+/m1/s1 INCHIAUX=PLEVOJMDNFPZJV-ONUMYQOESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474635 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474635 SCANS=76 108.08075 0.224931 108.087456 0.033284 115.054016 0.091997 116.049606 0.025947 116.062149 0.064128 117.0569 0.081016 117.069664 0.03309 118.065475 0.045272 120.081108 0.045426 127.054115 0.036297 128.049377 0.037566 128.062057 0.043928 129.070038 0.063504 130.064896 0.219579 130.072433 0.032143 136.0755 0.046763 142.06485 0.123916 143.072891 1.0 143.081161 0.148684 143.100571 0.0485 144.080643 0.279192 144.087982 0.049061 148.076416 0.027427 154.065033 0.049685 156.080719 0.066481 167.072754 0.064276 168.080811 0.079616 171.091141 0.046949 180.080963 0.047573 192.079758 0.028403 193.088989 0.04601 194.096451 0.044323 204.080612 0.087224 205.088196 0.040826 206.096054 0.058564 217.08847 0.029698 218.096207 0.028331 219.090561 0.028336 219.10405 0.031985 220.111542 0.029711 221.107071 0.036934 231.091583 0.029311 232.09935 0.033135 233.106918 0.037216 236.093674 0.026932 245.106812 0.031202 246.116043 0.030848 249.102097 0.089119 250.110245 0.038984 END IONS BEGIN IONS TITLE=CCMSLIB00012474637 PEPMASS=615.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arbolodinine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(OC)[C@H]1[C@@]23N(CC4=C5[C@@](C(C=CC=C6)=C6N5)(CC7)[C@](N7C/8)([H])C[C@@]4([H])C8=C/C)C9=CC=CC=C9[C@]2%10[C@]%11([H])[C@@](CCCN%11CC%10)(C1)CC3 INCHI=InChI=1S/C40H46N4O2/c1-3-25-23-43-19-16-38-28-9-4-6-11-31(28)41-34(38)27(26(25)21-33(38)43)24-44-32-12-7-5-10-29(32)39-17-20-42-18-8-13-37(36(39)42)14-15-40(39,44)30(22-37)35(45)46-2/h3-7,9-12,26,30,33,36,41H,8,13-24H2,1-2H3/b25-3-/t26-,30-,33-,36-,37+,38+,39+,40+/m0/s1 INCHIAUX=WLXFJLNZQZDNPQ-PSRIFYEBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474637 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474637 SCANS=78 169.075836 0.034169 181.087402 0.033932 182.096283 0.028559 195.092789 0.025731 205.0896 0.031902 206.096481 0.02525 225.13797 0.039291 233.119751 0.026376 236.130249 0.02634 244.112183 0.041326 247.12326 0.026638 248.130112 0.048219 248.133942 0.03669 248.142441 0.085302 260.144806 0.034623 262.147552 0.037025 277.170197 1.0 277.181427 0.261508 277.196411 0.05381 277.207825 0.048526 339.206665 0.30489 339.219757 0.072838 END IONS BEGIN IONS TITLE=CCMSLIB00012474638 PEPMASS=277.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arbophyllidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C=C([C@@]1(CC[N@@]2C/C1=C/C)[C@@]2([H])C3)C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C19H20N2/c1-3-13-11-21-9-8-19(13)12(2)18-15(10-17(19)21)14-6-4-5-7-16(14)20-18/h3-7,17,20H,2,8-11H2,1H3/b13-3-/t17-,19-/m1/s1 INCHIAUX=GDALDQSNXZQYAT-BASMEKKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474638 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474638 SCANS=79 106.064308 0.056983 115.053085 0.107933 115.060699 0.048523 117.059349 0.05271 117.069305 0.062545 128.062469 0.13332 130.065567 0.182865 130.073074 0.058397 131.073685 0.051874 143.072372 0.113297 144.082184 0.058127 167.070724 0.182532 167.074448 0.118955 180.080307 0.227701 180.087372 0.118386 180.092575 0.045328 181.088165 0.068601 191.073853 0.090447 192.079117 0.135772 193.085739 0.04774 193.090744 0.108643 194.094788 0.069546 194.102798 0.051553 202.078018 0.141963 202.087021 0.059119 203.073273 0.073711 204.080292 1.0 204.089584 0.18854 204.102493 0.047795 204.112427 0.043674 205.089294 0.110468 206.082565 0.181719 206.094574 0.137581 207.093063 0.161217 216.080719 0.128643 216.089188 0.044205 217.08876 0.626165 217.098083 0.203121 217.112259 0.043548 218.096497 0.675461 218.108536 0.130381 218.128754 0.044331 219.092941 0.09897 219.104019 0.072063 220.099945 0.105881 221.10939 0.093158 228.078735 0.083863 228.082489 0.089258 230.085724 0.049434 230.096008 0.472847 231.089951 0.078973 231.097092 0.089748 231.103943 0.102335 231.115417 0.047654 232.099838 0.138713 232.112747 0.154216 232.122635 0.044094 233.106308 0.185837 233.11792 0.052538 243.103912 0.086861 244.112335 0.247967 245.104279 0.062439 245.109253 0.052198 245.118484 0.047119 246.112793 0.074929 247.121414 0.088848 261.137848 0.137741 END IONS BEGIN IONS TITLE=CCMSLIB00012474639 PEPMASS=327.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=ArbophyllinineA [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]([C@@]1([C@@H](O)C)C2)(C(CO1)=O)C[C@@](N2CC3)([H])C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C19H22N2O3/c1-11(22)19-10-21-7-6-13-12-4-2-3-5-15(12)20-18(13)16(21)8-14(19)17(23)9-24-19/h2-5,11,14,16,20,22H,6-10H2,1H3/t11-,14+,16-,19-/m0/s1 INCHIAUX=XIZIRVXEITVQCK-FDVIWLFQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474639 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474639 SCANS=80 115.054138 0.072977 117.057465 0.041236 117.069878 0.183737 117.077141 0.0321 127.054245 0.114363 128.06218 0.028089 129.070099 0.038333 130.065033 0.054502 143.073013 0.176495 143.080933 0.036045 144.080978 1.0 144.088959 0.149152 144.108444 0.05089 154.065186 0.033141 155.073151 0.030304 156.081009 0.051128 167.073227 0.027496 168.080673 0.045448 170.096497 0.030655 END IONS BEGIN IONS TITLE=CCMSLIB00012474640 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arboricine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC([C@H]1C[C@]2([H])C3=C(C4=CC=CC=C4N3)CCN2C/C1=C/C)=O INCHI=InChI=1S/C19H22N2O/c1-3-13-11-21-9-8-15-14-6-4-5-7-17(14)20-19(15)18(21)10-16(13)12(2)22/h3-7,16,18,20H,8-11H2,1-2H3/b13-3-/t16-,18-/m1/s1 INCHIAUX=MFTPZTQGJQXTIP-VDFLQNNISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474640 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474640 SCANS=81 103.054192 0.052324 106.065102 0.035004 108.080734 0.091095 110.096382 0.038125 115.054237 0.221664 115.061081 0.033123 116.049469 0.035178 117.057243 0.134768 117.069809 0.384585 117.076813 0.055677 121.088493 0.034281 123.080498 0.037086 127.054253 0.272686 127.061592 0.035214 128.049438 0.076664 128.061966 0.395302 128.069031 0.040057 129.069931 0.508914 129.076889 0.065674 142.06514 0.036182 143.072983 0.429185 143.080429 0.05042 144.080917 1.0 144.088837 0.0585 144.097824 0.065895 144.108673 0.058539 154.065063 0.085931 155.073013 0.071172 156.080795 0.201981 156.088989 0.030605 167.072922 0.05855 168.080704 0.058972 169.075928 0.028365 171.091736 0.030459 180.08075 0.068139 181.088593 0.038054 191.072998 0.027576 193.088776 0.046162 194.096268 0.060698 204.080673 0.049788 205.08876 0.068855 206.096283 0.082207 208.112061 0.051645 218.096207 0.04357 220.112106 0.068153 230.096436 0.026151 232.111938 0.034385 END IONS BEGIN IONS TITLE=CCMSLIB00012474641 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arboricinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC([C@H]1CCN2CCC(C3=CC=CC=C3N4)=C4[C@]2([H])/C1=C/C)=O INCHI=InChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19+/m1/s1 INCHIAUX=VJQGSWILQPMNPT-LQDAWYDXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474641 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474641 SCANS=82 103.053978 0.048742 105.069809 0.025726 106.064949 0.036986 107.072891 0.033968 108.080795 0.096843 109.088387 0.072655 110.096329 0.05535 115.054054 0.373353 115.060875 0.043221 117.069672 0.395845 117.076584 0.066568 120.080772 0.029992 127.054092 0.221813 127.061508 0.043184 128.049454 0.090475 128.0616 0.058377 129.069717 0.034959 130.065018 0.208983 130.072739 0.037858 131.072739 0.040199 132.080795 0.041667 133.088089 0.024973 142.065018 0.026625 143.072876 0.433352 143.081192 0.074562 144.080673 1.0 144.088669 0.170739 144.104095 0.047861 152.106888 0.041512 154.065353 0.067475 155.073044 0.046617 156.080505 0.037769 167.0728 0.359487 167.081345 0.063981 168.080582 0.179989 180.080643 0.224717 180.08931 0.048882 181.088379 0.095192 182.096313 0.051562 191.072479 0.050142 192.080658 0.089687 193.088196 0.188574 193.096191 0.037924 194.096115 0.28265 194.105301 0.045637 195.103363 0.045948 204.080383 0.073239 205.088623 0.074932 206.096237 0.237008 206.10553 0.042588 207.103989 0.116977 208.099396 0.042482 208.111542 0.149791 208.120941 0.027608 217.088684 0.036956 218.09639 0.074115 219.103989 0.027087 220.111893 0.122714 220.121445 0.026235 221.106949 0.043934 221.118393 0.027103 222.12709 0.040501 223.122742 0.106886 231.104004 0.026665 232.111649 0.103613 234.127426 0.384618 234.137009 0.109632 246.126587 0.025096 248.143051 0.04087 END IONS BEGIN IONS TITLE=CCMSLIB00012474642 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arboridinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]([C@@]1(CC2)C([C@@]3(C)C[N@@]2C4)=NC5=CC=CC=C51)[C@@]4(O)C3=C INCHI=InChI=1S/C19H22N2O/c1-12-17(3)10-21-9-8-18(13(2)19(12,22)11-21)14-6-4-5-7-15(14)20-16(17)18/h4-7,13,22H,1,8-11H2,2-3H3/t13-,17+,18-,19+/m1/s1 INCHIAUX=CROFXMRKWFEGCD-MAAHGYRXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474642 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474642 SCANS=83 103.054169 0.059582 106.065247 0.044508 107.073257 0.050887 108.080727 0.328857 108.087906 0.046789 109.052391 0.033754 109.065239 0.068034 115.054199 0.107361 116.062569 0.045756 117.057449 0.087617 117.06974 0.111815 117.078018 0.030541 118.06514 0.087638 120.0811 0.090216 123.068237 0.03743 124.076721 0.07605 127.05442 0.116413 128.049957 0.033599 128.062027 0.134663 129.070526 0.190593 130.065216 0.512716 130.073242 0.068234 132.080292 0.040412 134.096542 0.036938 136.075699 0.169055 136.083328 0.031282 138.091843 0.033164 141.068405 0.033949 142.065125 0.087663 143.073013 1.0 143.081207 0.178041 143.090439 0.043476 143.100571 0.03721 144.080704 0.575803 144.08815 0.09098 146.096619 0.031552 152.062378 0.038163 154.064926 0.111843 155.072845 0.137876 156.080994 0.527262 156.089478 0.088002 157.088593 0.289059 157.096588 0.041971 158.096924 0.06599 165.07019 0.032222 166.065491 0.033207 167.073044 0.247281 167.081375 0.047578 168.080582 0.180957 168.08754 0.043659 169.088715 0.064911 170.096436 0.142401 172.112366 0.204632 172.120926 0.039057 180.080627 0.447313 181.088806 0.405113 181.098755 0.0591 182.096878 0.187562 184.112915 0.045564 191.073212 0.083796 191.083221 0.029043 192.081146 0.148102 192.090378 0.029867 193.089005 0.286817 193.098907 0.049609 194.096359 0.666723 194.105743 0.105263 195.104462 0.352997 195.114182 0.074113 196.076889 0.046775 196.112427 0.230755 196.121841 0.036625 204.080933 0.208104 204.090271 0.030258 205.088623 0.117484 206.096573 0.436323 206.106354 0.075802 207.104416 0.301912 207.114655 0.067631 208.112091 0.439254 208.12262 0.074404 209.083771 0.046815 210.091095 0.081064 210.127548 0.105922 217.08812 0.075392 218.096878 0.371231 218.106598 0.032171 219.103333 0.07815 220.112564 0.309266 220.122375 0.045994 221.1203 0.098783 222.090927 0.09658 222.127304 0.17247 223.098358 0.055139 224.10643 0.082936 230.096466 0.054638 231.104233 0.036533 232.099228 0.07245 232.111954 0.092796 233.107742 0.085637 233.119537 0.072229 234.113846 0.047303 234.12793 0.104077 234.133255 0.030973 235.122864 0.165871 235.134003 0.053511 236.106659 0.115092 236.144333 0.038121 238.121368 0.050879 244.111389 0.06711 245.108078 0.041213 245.12088 0.046329 246.114014 0.062273 247.123199 0.167558 247.135117 0.032224 248.14267 0.037312 250.122391 0.055391 260.130981 0.045036 261.139008 0.239353 261.149841 0.036779 295.180145 0.039813 END IONS BEGIN IONS TITLE=CCMSLIB00012474643 PEPMASS=281.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arborisidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@]1([C@@]2([H])CCN1CC3)C4=NC5=CC=CC=C5[C@@]43[C@H](C)C2=O INCHI=InChI=1S/C18H20N2O/c1-11-15(21)13-7-9-20-10-8-18(11)12-5-3-4-6-14(12)19-16(18)17(13,20)2/h3-6,11,13H,7-10H2,1-2H3/t11-,13+,17-,18-/m1/s1 INCHIAUX=CZEOFEDVSJPKTJ-CWMCZYRISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474643 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474643 SCANS=84 115.054413 0.046607 117.057396 0.026933 127.054474 0.030649 128.062164 0.061336 129.069885 0.045262 130.065277 0.075138 141.070068 0.026156 143.073212 0.053151 144.08078 0.070211 152.061874 0.052716 153.069901 0.031895 154.06514 0.082125 155.072906 0.040317 156.08078 0.072873 157.088989 0.024991 158.09671 0.038019 165.070129 0.041498 166.065414 0.026563 167.072968 0.220707 167.082809 0.046855 168.080902 0.184555 168.08992 0.032421 169.088699 0.047062 170.096466 0.065817 179.072845 0.036489 180.080933 0.356385 180.089737 0.053351 181.08873 0.440494 181.097778 0.065244 182.096466 0.213979 182.105438 0.032905 184.112274 0.148308 184.121017 0.026949 191.072845 0.027381 192.080811 0.076026 193.088776 0.149664 193.098129 0.029931 194.096588 1.0 194.105652 0.129274 194.128021 0.051027 195.104401 0.183649 195.113739 0.031762 196.111984 0.153542 196.121521 0.025279 204.080872 0.109434 205.088669 0.042174 206.096558 0.086163 207.068268 0.034878 207.104172 0.072803 208.075638 0.03517 208.112167 0.680714 208.121674 0.101496 208.145096 0.034792 209.083603 0.085218 209.10759 0.027632 209.119934 0.194322 209.129547 0.033045 210.091537 0.095852 210.127838 0.035523 218.096588 0.090693 219.103867 0.062809 220.11232 0.070842 221.083588 0.107373 222.091583 0.417153 222.101151 0.071785 222.126801 0.063187 223.099442 0.026969 224.107193 0.141168 224.117432 0.026681 224.14296 0.039031 233.10762 0.027106 234.09108 0.057986 234.127853 0.030934 236.107117 0.503145 236.116409 0.082794 236.140579 0.030028 237.115021 0.309392 237.124939 0.057207 238.122726 0.024852 247.123077 0.031793 END IONS BEGIN IONS TITLE=CCMSLIB00012474644 PEPMASS=311.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Arbornamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@]1(C[C@@H](O)N2C3=CC=CC=C43)/C(CN5CCC4=C2[C@@]15CO)=C\C INCHI=InChI=1S/C19H22N2O2/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-17(23)9-15(12)19(20,11-22)18(14)21/h2-6,15,17,22-23H,7-11H2,1H3/b12-2-/t15-,17+,19+/m0/s1 INCHIAUX=UIAJIJCYTUTBOC-JYWOMAQOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474644 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474644 SCANS=85 103.054504 0.035411 105.070107 0.037809 106.066238 0.075013 108.081047 0.046205 115.054253 0.056528 117.057518 0.043782 117.069855 0.037193 118.065521 0.047449 120.081367 0.031923 127.054665 0.036067 128.050278 0.02985 128.061584 0.052232 129.070953 0.075991 130.06543 0.286686 130.0728 0.043501 132.0811 0.032212 142.065659 0.0255 143.073181 0.100566 143.082428 0.028928 144.081284 0.17338 154.065598 0.087884 155.073029 0.035532 156.08107 0.102645 167.073227 0.213952 167.082535 0.037764 168.081146 0.113266 178.07753 0.027579 180.0811 0.245971 180.090195 0.044159 181.089005 0.085292 182.083923 0.025173 182.096329 0.054381 191.073318 0.126955 191.081467 0.028514 192.081039 0.178078 192.090591 0.028416 193.08873 0.190204 193.09906 0.035744 194.096878 0.168308 194.106003 0.031415 195.091721 0.025833 195.104263 0.035932 204.080872 0.387494 204.090683 0.072165 205.088821 0.254513 205.098068 0.054994 206.084122 0.138306 206.096848 0.45452 206.106796 0.080357 207.09198 0.073208 207.10408 0.117838 208.099625 0.047672 208.112228 0.082674 216.081284 0.076479 217.088867 0.394032 217.09874 0.067762 218.084549 0.073819 218.096649 0.303142 218.107224 0.057513 219.091766 0.22941 219.103745 0.126299 220.099808 0.117026 220.112015 0.324655 220.12236 0.059891 221.107605 0.250267 221.118912 0.113181 222.11557 0.025265 222.127975 0.038951 228.080887 0.036544 229.08847 0.025315 230.096817 1.0 230.10611 0.146581 230.131729 0.053529 231.102585 0.514042 231.114334 0.070073 232.099701 0.088331 232.11203 0.204969 232.122009 0.040721 233.107849 0.246002 233.118774 0.072884 234.091476 0.035192 234.115509 0.082462 234.127808 0.072302 235.123291 0.216016 235.132477 0.044376 236.10704 0.052016 236.135605 0.035121 237.138626 0.03667 242.097153 0.051832 243.09108 0.024879 243.103806 0.050507 244.11235 0.174339 244.121567 0.035179 245.10788 0.173828 245.119034 0.058442 246.115555 0.03662 246.127945 0.120184 247.123352 0.139095 247.13356 0.031315 249.138748 0.067516 258.115631 0.045133 259.123352 0.209355 259.132996 0.039227 271.123383 0.036 273.13913 0.185863 273.150024 0.035208 END IONS BEGIN IONS TITLE=CCMSLIB00012474646 PEPMASS=281.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Aspidofractinine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12C3(CC4)CCC54NC6=CC=CC=C6[C@@]51CCN2CCC3 INCHI=InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1 INCHIAUX=BIBZWCCWSCCFBB-MKCYZYCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474646 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474646 SCANS=87 103.053871 0.035467 106.0653 0.024644 108.080421 0.050967 110.095978 0.277894 115.053825 0.040575 117.062202 0.047034 120.080246 0.028262 122.095955 0.040956 124.111488 0.038753 127.053688 0.038133 128.059799 0.094389 129.068741 0.079715 130.065094 0.182866 131.070862 0.029782 132.080322 0.025241 143.074692 0.079054 144.080444 0.296545 145.084381 0.038014 154.065262 0.060792 155.072174 0.05294 156.080154 0.07652 158.095688 0.031173 167.072815 0.091289 168.0802 0.104429 169.08609 0.030308 170.096085 0.159498 180.080566 0.126972 181.08638 0.038158 182.095627 0.038448 194.095856 0.05093 208.111725 0.050333 210.126648 0.024557 236.143326 0.042288 253.169952 0.13769 254.172592 0.031297 281.201233 1.0 282.204559 0.24968 END IONS BEGIN IONS TITLE=CCMSLIB00012474647 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Aspidoreticulofractinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Mehdi Beniddir SMILES=O=C(OC)C(C1)[C@@]23NC4=CC=CC=C4[C@]25[C@@H]([N@@+]6([O-])CC5)[C@]1([C@@H](O)CC6)CC3 INCHI=InChI=1S/C21H26N2O4/c1-27-17(25)14-12-19-7-8-21(14)20(13-4-2-3-5-15(13)22-21)9-11-23(26,18(19)20)10-6-16(19)24/h2-5,14,16,18,22,24H,6-12H2,1H3/t14?,16-,18-,19+,20+,21+/m0/s1 INCHIAUX=OZBWOLBGCKFZBY-SLDAXGBVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474647 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474647 SCANS=88 100.075661 4710.76709 105.069855 3045.190918 106.065086 12329.330078 107.072899 5803.634766 107.085571 3860.150879 108.080788 79751.578125 108.087868 8755.623047 109.064651 11473.94043 109.088615 42199.160156 109.095978 6335.48291 110.060364 3416.14502 110.096542 476931.0 110.103561 30480.199219 110.121178 19155.75 111.067719 3655.851074 111.080353 6652.118164 112.075844 21801.880859 112.083275 3072.829102 112.111938 4300.804199 120.080872 4879.01416 122.096489 73936.90625 122.103905 8942.709961 123.080177 2760.48999 124.0756 31383.160156 124.083282 3960.35791 124.111946 3309.397949 125.08358 264336.09375 125.090965 22484.189453 125.109749 9099.976562 129.069824 6342.007812 130.065109 13724.25 130.072632 2063.148926 132.080704 3291.781006 134.096252 6253.842773 136.111923 7238.820801 138.091537 11401.990234 139.099426 2883.139893 140.107391 1343757.0 140.115051 2888.346924 140.134872 63665.078125 142.065186 10306.30957 143.07312 2970.571045 144.080688 8258.498047 148.075851 2101.781982 150.091644 4075.748047 152.107056 75901.03125 152.115112 8443.705078 154.065216 9372.614258 155.073151 14707.589844 155.081741 2045.134033 156.080795 78667.328125 156.089264 8416.438477 158.096481 2385.176025 167.07312 6662.425781 168.080765 20687.539062 168.08963 2288.673096 168.101654 6553.170898 169.053452 4683.533203 169.07608 11914.30957 170.060318 7002.565918 170.096466 7008.080078 171.091614 8187.27002 180.081223 19840.269531 180.090332 2394.583984 181.05217 2167.532959 182.096588 5990.301758 183.067947 28269.230469 183.077484 3767.366943 183.092117 3691.26709 184.099426 3611.904053 192.080261 2263.080078 193.088455 2893.947021 194.06012 2438.948975 194.09642 13006.549805 194.105865 2075.13501 195.067947 3425.923096 195.092178 3990.964111 195.103989 4613.228027 196.076172 4155.166016 196.112106 9119.620117 197.107132 5330.462891 200.070496 2347.326904 202.086487 13692.269531 202.096024 2317.145996 204.081223 2743.858887 206.096954 5122.526855 207.091858 4032.978027 208.09938 3053.635986 208.112152 4805.189941 209.106705 4418.683105 210.091599 2388.636963 210.127121 2016.633057 214.086426 4429.85498 215.094208 8319.124023 216.102066 11299.629883 216.112152 2047.430054 217.087875 2095.830078 218.096924 2166.22998 220.111969 3597.696045 221.083725 9343.766602 221.107376 14740.80957 221.118195 2304.746094 222.091293 17730.810547 222.115204 2722.981934 222.127319 3058.594971 223.123199 20082.019531 223.13327 3599.309082 225.102539 23020.029297 225.11293 3905.449951 228.101288 2656.916016 232.112076 2268.052002 233.106659 2249.528076 235.122513 3626.771973 237.138885 3068.638916 238.086365 3510.230957 239.118286 12104.589844 247.123276 3696.219971 249.138535 15155.280273 249.149521 2717.39502 250.122726 2159.826904 251.154526 8197.617188 253.109512 2130.868896 253.133789 6886.388184 257.130798 3216.341064 261.138092 3942.424072 265.132446 3082.010986 267.149475 7488.437988 275.155243 2240.330078 277.13382 3092.327881 279.149994 3221.898926 281.128754 5930.587891 281.164886 6042.602051 295.182556 8045.63623 297.159882 3632.064941 307.144196 8078.88916 309.159363 5787.020996 310.143097 3495.924072 321.159668 11843.30957 321.171783 2013.313965 325.153992 3342.319092 326.161224 2435.383057 335.175201 2923.10791 337.191193 2495.26001 339.170624 3330.641113 353.186005 13276.780273 353.197906 2151.440918 371.196228 2035.963989 END IONS BEGIN IONS TITLE=CCMSLIB00012474648 PEPMASS=283.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Aspidospermidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]12CCCN3CC[C@]4([C@@]23[H])[C@@](NC5=C4C=CC=C5)([H])CC1 INCHI=InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1 INCHIAUX=YAAIPCQYJYPITK-NCXUSEDFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474648 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474648 SCANS=89 103.05394 0.051565 106.065048 0.098516 109.088356 0.029378 112.111893 0.03195 115.054451 0.03945 117.057098 0.056 117.06974 0.081016 118.065147 0.028239 124.112144 0.342648 124.119423 0.069508 126.127815 0.028245 127.054398 0.051821 128.049789 0.033294 128.062561 0.031813 129.069946 0.087042 130.065247 0.763353 130.072403 0.124438 130.087433 0.036726 132.080978 0.034167 138.127701 0.024682 143.073044 0.208111 143.081512 0.043101 144.080994 1.0 144.088821 0.152759 144.104813 0.056491 154.065201 0.025591 156.080719 0.203997 156.088638 0.041994 157.088699 0.104217 158.096573 0.155964 158.105011 0.030117 167.073105 0.050783 168.080612 0.094977 170.096375 0.075135 172.111954 0.026892 180.080551 0.061036 181.088516 0.04291 182.096207 0.10176 184.111801 0.02971 194.096161 0.048455 196.112167 0.068983 208.111755 0.058404 209.120041 0.038315 210.128586 0.02933 238.159073 0.038294 283.216248 0.038762 END IONS BEGIN IONS TITLE=CCMSLIB00012474649 PEPMASS=355.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Beta-yohimbine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@H]1[C@@H](CC[C@@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=O 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-MQPLHJKPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474649 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474649 SCANS=90 115.053886 0.067415 117.05648 0.027172 117.069733 0.220605 117.077293 0.043796 127.053825 0.081554 130.065445 0.040058 134.095947 0.039983 143.072586 0.161731 143.080887 0.029768 144.080734 1.0 144.088547 0.154197 144.104904 0.054269 END IONS BEGIN IONS TITLE=CCMSLIB00012474650 PEPMASS=795.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Bipleiophylline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)[C@H]1N2[C@@]3(OC(C4=C(O)C(O5)=C(C=C46)[C@]78CCN(C/C9=C/C)[C@]%10([H])[C@@]75N(C%11=CC=CC=C%118)[C@H](C(OC)=O)[C@@]9([H])C%10)=O)[C@@]6(CCN(C/%12)[C@@]3([H])C[C@@]1([H])C%12=C/C)C%13=C2C=CC=C%13 INCHI=InChI=1S/C47H46N4O8/c1-5-24-22-48-18-16-45-29-12-8-10-14-33(29)50-37(42(54)56-3)26(24)19-34(48)46(45,50)58-40-31(45)21-30-36(39(40)52)41(53)59-47-35-20-27-25(6-2)23-49(35)17-15-44(30,47)28-11-7-9-13-32(28)51(47)38(27)43(55)57-4/h5-14,21,26-27,34-35,37-38,52H,15-20,22-23H2,1-4H3/b24-5-,25-6-/t26-,27-,34-,35-,37-,38-,44-,45+,46-,47-/m0/s1 INCHIAUX=KPBHIHSIHGSYNE-YTVMONFQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474650 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474650 SCANS=91 106.061768 0.067636 107.068268 0.05051 108.077591 0.091071 118.061768 0.02707 120.07756 0.168178 121.085419 0.148596 122.091293 0.064802 132.07692 0.03689 134.093048 0.129626 139.072067 0.028135 144.077835 0.028257 148.073441 0.026763 154.061081 0.026877 180.095413 0.060674 192.095825 0.04247 234.106827 0.025527 235.119949 0.029221 247.118179 0.028091 249.1306 0.029916 261.132538 0.036652 263.147705 0.033053 321.153717 0.041575 369.145355 0.025643 427.144989 0.02863 524.217896 0.033725 539.200195 0.025656 568.215393 0.025072 582.230896 0.037536 583.23114 0.02917 584.242493 0.045107 610.230164 0.051069 612.244019 0.03641 648.276917 0.024907 670.248291 0.040589 691.322998 0.303801 692.324585 0.043522 708.300903 0.03718 717.302795 0.068658 735.311829 0.175107 749.329102 0.076093 751.345459 0.180682 752.344482 0.025925 777.323792 0.207999 778.333191 0.028261 795.33606 1.0 796.338623 0.106851 END IONS BEGIN IONS TITLE=CCMSLIB00012474651 PEPMASS=395.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Brucine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@]2([H])[C@@]([C@@]3([H])C[C@@H]4N(CC5)CC3=CCO2)([H])[C@@]6([H])[C@]45C7=CC(OC)=C(OC)C=C7N61 INCHI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 INCHIAUX=RRKTZKIUPZVBMF-IBTVXLQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474651 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474651 SCANS=92 106.066971 0.072605 108.082527 0.051535 122.061943 0.043494 124.076668 0.035191 142.065735 0.036191 146.062881 0.028395 154.065521 0.04829 156.082138 0.02506 158.062576 0.048264 170.061447 0.14943 171.066284 0.029703 172.076309 0.055352 173.082413 0.02858 182.064117 0.031435 183.06839 0.038021 184.076553 0.077821 185.084549 0.141904 186.06337 0.055988 190.085587 0.029847 192.07634 0.024874 196.076431 0.027167 197.0849 0.036593 198.057892 0.153289 199.066818 0.028553 200.072464 0.050799 201.079712 0.036809 208.078629 0.030995 210.090805 0.026669 212.073837 0.040724 213.079941 0.240091 214.055939 0.065916 214.073593 0.043416 216.101959 0.106303 217.102585 0.025191 220.0793 0.038361 221.08403 0.027238 227.0961 0.028689 229.075851 0.17723 230.085495 0.039234 234.093643 0.035822 235.096832 0.026292 236.084564 0.046329 238.0914 0.025556 244.09787 0.312712 245.101654 0.072275 248.091858 0.025348 251.096893 0.057552 252.08429 0.032159 254.116791 0.040293 256.100098 0.025251 263.097626 0.091969 264.098053 0.056365 267.090546 0.066304 278.118805 0.027017 280.103943 0.054568 282.113403 0.111036 283.119354 0.033548 294.117523 0.026102 306.116516 0.032675 321.134491 0.029106 322.144318 0.052403 324.124695 0.287746 325.127747 0.084929 332.129181 0.024762 350.141144 0.086076 351.148773 0.037616 352.147308 0.027245 367.165466 0.149902 368.169495 0.064135 380.175385 0.025962 395.198334 1.0 396.200958 0.473584 397.202881 0.041555 END IONS BEGIN IONS TITLE=CCMSLIB00012474652 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Burnamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]([C@@]4(C(CO)2C(OC)=O)C[C@H]5N3C\1)(O5)NC6=C4C=CC=C6 INCHI=InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3/b12-3-/t14-,16-,17-,19?,20-,21-/m0/s1 INCHIAUX=MPNPJQYCBQXPGW-SRTHRBEQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474652 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474652 SCANS=93 106.064148 1.0 107.071068 0.462247 108.079376 0.544041 109.082565 0.055475 115.052902 0.050147 117.058723 0.031875 118.063065 0.026914 127.05249 0.031138 128.056641 0.055892 129.06752 0.092707 130.063995 0.131748 131.069138 0.029931 132.078064 0.031499 142.063583 0.03736 143.070587 0.040908 144.078369 0.086672 154.063004 0.107791 155.069046 0.045446 156.078339 0.156967 157.082291 0.032155 158.057632 0.030664 158.08902 0.025424 166.06366 0.049622 167.070435 0.132144 168.077621 0.136291 169.081009 0.031929 170.059387 0.047062 180.077911 0.057402 181.083725 0.026407 184.072754 0.088691 186.088257 0.02526 191.070572 0.078819 192.077789 0.093991 193.084595 0.062641 194.08754 0.042353 196.073334 0.026242 202.080109 0.033276 204.078339 0.083251 205.083466 0.042862 206.091751 0.070325 207.096359 0.027432 214.083191 0.035289 217.085953 0.082906 218.091248 0.086566 219.092682 0.064494 220.076416 0.144667 221.082581 0.036321 230.091583 0.04588 231.095047 0.054756 232.101028 0.060537 233.105011 0.039631 234.112686 0.025379 238.084991 0.034994 244.102417 0.04838 245.104904 0.052414 246.106415 0.059496 247.114456 0.037835 252.098892 0.091571 261.132874 0.031261 270.108643 0.068878 278.114258 0.030092 289.129425 0.042677 321.154938 0.031416 369.176331 0.02972 END IONS BEGIN IONS TITLE=CCMSLIB00012474653 PEPMASS=307.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=C-Fluorocurarine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC=C1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/t14-,18-,20?,22?/m0/s1 INCHIAUX=ZEMNDQUOMWGCAZ-CVPVZSHVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474653 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474653 SCANS=138 103.05378 0.051303 105.069412 0.054368 106.06572 0.028216 112.111252 0.04308 115.053818 0.130455 116.054321 0.033658 117.059044 0.077264 118.06459 0.03397 122.094994 0.030253 127.053551 0.079667 128.056976 0.130965 129.067596 0.093856 130.064804 0.301379 131.070404 0.040201 132.08046 0.026481 136.11142 0.035827 139.053116 0.052741 140.054153 0.051221 141.065308 0.043266 142.065399 0.043298 143.073151 0.083802 144.0802 0.140268 151.05365 0.038098 152.06105 0.120044 153.066864 0.050684 154.065002 0.207456 155.071487 0.08658 156.079987 0.109049 157.084854 0.029909 158.093079 0.034866 165.068863 0.086188 166.066422 0.152648 167.072968 1.0 168.079483 0.85177 169.082428 0.143043 170.083939 0.037272 178.070541 0.092521 179.075073 0.110429 180.080582 0.836277 181.085388 0.287699 182.091751 0.135895 183.089752 0.31878 184.08992 0.068315 185.105545 0.034868 190.067535 0.036286 191.072998 0.240819 192.080078 0.273205 193.087387 0.250566 194.095428 0.297063 195.097137 0.117948 196.102036 0.165132 197.104996 0.061671 198.113235 0.033902 203.075211 0.041457 204.080566 0.466634 205.086884 0.347707 206.094727 0.399975 207.101273 0.24576 208.10907 0.172832 209.108673 0.082239 210.113159 0.033108 216.081085 0.072613 217.088242 0.261302 218.095001 0.259274 219.100296 0.168778 220.108429 0.336619 221.111038 0.175614 222.124771 0.251425 223.125336 0.083877 224.12262 0.02704 230.095215 0.068278 231.101883 0.08065 232.109741 0.102683 233.113342 0.112295 234.110809 0.042686 234.123947 0.061147 235.119995 0.087701 236.140335 0.16047 237.143021 0.038335 243.099075 0.030242 246.125824 0.039937 247.124512 0.035263 248.14119 0.083607 249.138885 0.058558 250.127151 0.072296 251.132339 0.031958 259.12265 0.034559 261.135071 0.026322 264.141846 0.058321 279.183624 0.034169 307.180481 0.316699 308.183319 0.081001 END IONS BEGIN IONS TITLE=CCMSLIB00012474654 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cabucine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1[C@@]2([H])CN3CCC(C4=C(N5)C=CC(OC)=C4)=C5[C@]3([H])C[C@]2([H])C(C(OC)=O)=CO1 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17+,20-/m0/s1 INCHIAUX=DTDADHMBRZKXSC-IEGSVRCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474654 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474654 SCANS=94 108.080467 0.026159 115.05439 0.075016 117.069817 0.048639 124.039368 0.032836 130.065079 0.168543 130.072311 0.035496 131.072906 0.462824 131.080612 0.089082 142.065125 0.074304 143.072952 0.42919 143.080383 0.075611 144.080734 0.089481 147.080292 0.030174 154.065231 0.03091 157.088623 0.02644 158.060242 0.043311 159.067841 0.98986 159.075562 0.154992 159.092377 0.057857 160.074936 0.049552 172.075836 0.02765 173.083481 0.053986 174.091293 1.0 174.099365 0.157756 174.117126 0.055878 175.09491 0.027287 185.083405 0.040851 186.091278 0.045351 197.083496 0.024889 198.091019 0.027942 200.106873 0.04927 212.106827 0.046088 END IONS BEGIN IONS TITLE=CCMSLIB00012474655 PEPMASS=545.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cadambine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=CO[C@@H](OC2C(O)C(O)C(O)C(CO)O2)[C@@]3([H])[C@]1([H])C[C@]45N(CCC6=C5NC7=C6C=CC=C7)C[C@H]3O4 INCHI=InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18?,19+,20?,21?,22?,25+,26?,27+/m1/s1 INCHIAUX=OVRROYYXOBYCSR-OTZSZKQMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474655 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474655 SCANS=95 125.025558 0.054415 130.068665 0.102537 131.071976 0.029124 139.041931 0.194147 140.045212 0.049175 143.077576 0.039898 144.083923 0.161613 145.029022 0.027572 145.085403 0.033969 145.089767 0.034103 155.075851 0.037268 156.084366 0.061335 157.089447 0.056652 158.065292 0.143091 159.064209 0.027739 159.068558 0.056578 168.083405 0.05805 169.083832 0.02966 170.09938 0.272379 171.103134 0.179651 177.059647 0.03323 182.099258 0.040944 183.096725 0.105303 184.103378 0.05718 192.080734 0.026463 198.116425 0.145724 199.121628 0.093626 200.126343 0.025088 206.089966 0.026179 208.101242 0.055378 209.110352 0.255379 210.114014 0.180356 218.097946 0.026558 219.09552 0.031164 220.100174 0.043583 221.11055 0.045183 222.110443 0.040682 227.12146 0.830434 228.124969 0.668001 229.131027 0.031874 234.110321 0.03482 235.113739 0.079356 235.12558 0.026553 236.120544 0.091922 237.105972 0.02653 249.105469 0.033993 253.135788 0.037934 254.135971 0.031416 263.119446 0.041466 264.112854 0.042877 264.126526 0.031646 265.098816 0.05286 266.101532 0.034166 281.131592 0.056964 282.134064 0.112327 288.124481 0.026447 290.103394 0.026053 305.128998 0.040633 306.123901 0.063832 307.120331 0.03991 334.127686 0.044537 348.14389 0.048434 351.137878 0.070843 352.139313 0.094645 365.153137 0.100607 366.155212 0.139979 367.160736 0.033431 383.164124 0.553014 384.166473 1.0 385.169861 0.169769 545.211426 0.110262 546.217773 0.680778 547.220703 0.151783 END IONS BEGIN IONS TITLE=CCMSLIB00012474656 PEPMASS=689.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Callichiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC1=CC=CC2=C1N[C@]34[C@@]25CCN6[C@H]3[C@]7(CCO[C@H]7CC6)C[C@H]4C[C@]58CN9CC[C@@]12[C@@H]9[C@@]3([C@H]8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC INCHI=InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1 INCHIAUX=AXSFWIGDSYMZQJ-JSVKVMEJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474656 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474656 SCANS=96 168.080673 0.054296 196.075699 0.029471 228.101791 0.086741 319.144073 0.072366 331.143951 0.029233 333.159607 0.147449 462.2742 0.02562 629.348083 0.06989 657.343628 1.0 657.394958 0.067685 689.369141 0.053422 END IONS BEGIN IONS TITLE=CCMSLIB00012474657 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Camptothecine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C2=C([C@@](O)(CC)C(OC2)=O)C=C(N1C3)C(C3=C4)=NC5=C4C=CC=C5 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=CCMSLIB00012474657 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474657 SCANS=97 114.044037 0.045202 115.051773 0.072677 128.047791 0.077036 140.047363 0.083047 141.054062 0.058993 142.06134 0.024814 151.051559 0.060807 152.05452 0.05101 165.065918 0.035489 166.063904 0.061037 167.069565 0.092092 168.066833 0.202109 169.07135 0.067533 177.055954 0.032929 178.062912 0.076043 179.068359 0.068004 180.076523 0.079847 181.074829 0.123301 182.079422 0.038569 190.062546 0.101548 191.069962 0.196111 192.075867 0.17035 193.082504 0.077998 194.089935 0.056492 203.066437 0.040933 204.077515 0.132856 205.07457 0.475875 206.08255 0.284391 207.088867 0.101931 216.069397 0.066148 217.075867 0.184527 218.081924 0.570586 219.088913 1.0 220.094894 0.466167 221.102783 0.195489 222.107574 0.039039 231.090378 0.054564 232.097977 0.049933 233.102921 0.04789 235.086121 0.054574 243.089325 0.035089 244.096359 0.034153 245.102905 0.032788 246.081268 0.052871 247.086441 0.095418 248.091797 0.141333 249.100113 0.175431 250.103668 0.043035 259.119995 0.025548 261.10437 0.032834 262.107666 0.028615 277.130676 0.043983 305.126495 0.175549 306.12915 0.060081 END IONS BEGIN IONS TITLE=CCMSLIB00012474658 PEPMASS=585.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Caracurine V [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C1CN2CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@]16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N4C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C61 INCHI=InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1 INCHIAUX=CIRUUTNLDXXBKU-HCKBHOMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474658 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474658 SCANS=98 106.064354 0.047462 144.080734 0.18888 168.080399 0.025183 208.110214 0.027866 220.110687 0.04404 220.114136 0.027017 293.163147 0.087265 321.161011 0.070964 408.206055 0.044093 434.22345 0.065066 557.289673 0.048799 585.322083 1.0 585.337769 0.225449 585.367615 0.04416 END IONS BEGIN IONS TITLE=CCMSLIB00012474659 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Carapanaubine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC(C([C@]1(C2)[H])=CO[C@H]([C@@]1(CN3CCC4(C(NC(C=C5OC)=C4C=C5OC)=O)[C@]23[H])[H])C)=O INCHI=InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1 INCHIAUX=QIZNWMMOECVGAP-GHTUMPRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474659 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474659 SCANS=99 103.051132 0.062161 106.065216 0.076707 108.079132 0.170003 115.051231 0.034763 116.046371 0.111607 117.055809 0.048436 118.062302 0.137387 119.068939 0.02904 124.037201 0.095745 130.062302 0.13925 131.059692 0.031437 132.045074 0.038904 132.07312 0.037689 133.051529 0.059562 134.059494 0.124377 135.058563 0.048156 142.063293 0.025599 144.04332 0.287525 145.047867 0.041117 146.058853 0.315737 147.064102 0.107726 148.037949 0.045054 148.066925 0.034173 148.07399 0.066255 149.045532 0.040134 149.075592 0.033965 151.072998 0.040346 158.057999 0.139827 159.066162 0.08893 160.073151 0.129472 161.080338 0.155362 162.054367 0.352272 163.056641 0.054813 167.07312 0.029395 171.065094 0.043901 172.038254 0.025897 173.048645 0.025954 174.053909 0.456142 175.059631 0.130599 176.067886 0.216313 177.076874 0.082465 178.084091 0.130443 179.090103 0.029218 186.055588 0.051509 187.061661 0.056206 188.066406 0.093808 189.077179 0.722453 190.050064 0.218736 190.065765 0.114703 190.078827 0.093123 191.052048 0.081126 192.065445 0.232759 192.096024 0.051402 193.065765 0.028119 199.095993 0.037808 202.088593 0.057534 203.08934 0.039326 204.065033 0.251469 205.071136 0.41215 206.07724 0.082675 210.109344 0.047309 215.080231 0.025991 216.088287 0.065937 218.081146 0.205026 219.086349 0.055565 220.096176 1.0 221.097763 0.156255 222.110291 0.057238 223.115219 0.026124 229.093872 0.027931 230.105911 0.134619 231.105377 0.025625 232.097549 0.037562 246.104507 0.043407 247.107559 0.028329 261.12262 0.175974 262.127319 0.030992 273.121185 0.165602 274.128906 0.038515 297.124329 0.034643 299.141113 0.054366 309.086914 0.030653 310.096497 0.037095 325.124084 0.121128 326.117767 0.04627 327.166962 0.039254 353.148682 0.025079 369.182159 0.042002 397.179077 0.550233 398.182495 0.190889 399.180969 0.029592 429.203125 0.261661 430.206451 0.121889 431.208588 0.0247 END IONS BEGIN IONS TITLE=CCMSLIB00012474660 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Catharanthine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CCC1=C[C@H]2C[C@](C1[N@@](C2)CC3)(C(OC)=O)C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19?,21-/m0/s1 INCHIAUX=CMKFQVZJOWHHDV-CRWSDSFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474660 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474660 SCANS=100 103.054451 0.04056 105.069977 0.034789 115.054398 0.066086 117.067551 0.072635 127.054253 0.048028 128.052902 0.037793 133.064957 0.044528 143.072983 0.107548 144.080719 1.0 144.187241 0.052668 145.084015 0.153854 165.091064 0.027143 204.081009 0.050681 205.087097 0.028101 217.088776 0.025228 218.096069 0.041343 END IONS BEGIN IONS TITLE=CCMSLIB00012474661 PEPMASS=497.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ceridimine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1[C@@]([C@@]([C@H](C[C@@H]2C3=CC(NC=C4CCN)=C4C=C3)/C(C1)=C\C)([H])C(OC)=O)([H])CC5=C2NC6=CC=CC=C56 INCHI=InChI=1S/C31H36N4O2/c1-4-18-17-35(2)28-15-25-22-7-5-6-8-26(22)34-30(25)24(14-23(18)29(28)31(36)37-3)19-9-10-21-20(11-12-32)16-33-27(21)13-19/h4-10,13,16,23-24,28-29,33-34H,11-12,14-15,17,32H2,1-3H3/b18-4-/t23-,24-,28+,29?/m1/s1 INCHIAUX=ZOBHQOIVLKIBTQ-SBSBCDAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474661 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474661 SCANS=101 103.053703 0.034055 105.068428 0.044415 106.066078 0.04392 107.074081 0.031948 108.079254 0.030252 115.054611 0.060407 117.066307 0.098375 118.066856 0.06036 120.080383 0.085641 121.087509 0.04768 122.095596 0.154615 123.099266 0.033631 127.054451 0.049287 128.059158 0.06896 129.068695 0.142349 130.064896 0.705042 131.06958 0.189967 132.078003 0.055672 143.074692 0.111955 144.080643 1.0 144.188446 0.025815 145.084213 0.186029 146.093796 0.06545 148.076035 0.034393 150.090363 0.163561 151.09552 0.029343 154.065292 0.082131 155.071671 0.072632 156.079941 0.250103 157.083832 0.083037 158.094833 0.113115 159.091904 0.171081 160.094406 0.045633 165.077759 0.133178 166.076508 0.074514 167.073669 0.140939 168.080582 0.182823 169.08139 0.02992 170.09552 0.144932 171.095413 0.059994 172.098526 0.031863 173.107147 0.033503 174.091965 0.053599 178.08522 0.161039 179.087601 0.052895 180.091721 0.095605 180.101151 0.717702 181.100876 0.205999 182.099411 0.062915 182.112106 0.074336 183.094971 0.029551 184.109039 0.024774 191.072845 0.028725 192.081223 0.06521 193.087906 0.083356 194.093109 0.149861 195.097443 0.055167 196.108231 0.031413 204.08078 0.113249 205.088242 0.127127 206.096481 0.110561 206.11348 0.052256 207.102158 0.082132 208.110153 0.069436 217.088913 0.128085 218.094131 0.128948 219.101212 0.084058 220.109619 0.124948 221.113281 0.06951 222.125595 0.114119 223.128998 0.063881 230.095718 0.068362 231.103958 0.116119 232.10881 0.112666 233.110153 0.065419 234.122299 0.067408 236.13858 0.027146 244.110672 0.05614 245.115479 0.035181 246.127014 0.095976 247.127991 0.079152 248.107742 0.03392 248.121994 0.031422 249.12207 0.025027 258.121155 0.029346 269.10733 0.044746 270.114349 0.031658 271.119873 0.031368 274.122589 0.054324 275.128204 0.036829 277.160614 0.029289 279.151337 0.028843 280.134979 0.04592 283.12204 0.052773 284.126251 0.031757 292.141052 0.024585 293.110138 0.024951 294.146973 0.038254 295.123474 0.025331 297.138367 0.027083 305.16391 0.062802 306.155457 0.069687 307.151215 0.030817 311.17691 0.038864 319.178955 0.086584 320.182404 0.042092 337.191315 0.208149 338.194092 0.130649 339.197418 0.027609 345.137085 0.02493 449.223328 0.062624 450.227753 0.062921 END IONS BEGIN IONS TITLE=CCMSLIB00012474662 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Eburnamonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]1(CC2=O)CCCN3CCC(C4=CC=CC=C4N25)=C5[C@]13[H] 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=CCMSLIB00012474662 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474662 SCANS=102 103.054031 0.086552 105.07029 0.093783 106.064728 0.077514 107.072739 0.039459 107.085121 0.083452 108.080345 0.093379 109.064377 0.038252 109.088531 0.07629 110.096291 0.069505 111.080261 0.074032 112.111816 0.062207 115.054268 0.124175 117.057251 0.119637 117.070168 0.091258 118.065117 0.09996 119.072929 0.06786 122.060234 0.033666 122.096413 0.060218 123.079712 0.044393 124.075798 0.106192 124.111984 0.18584 127.054863 0.043889 128.049377 0.048296 128.061691 0.059984 129.069687 0.161975 129.077148 0.033046 130.065201 0.302243 130.07222 0.060292 131.073029 0.130471 132.081009 0.129701 134.096924 0.079165 135.080933 0.034328 141.068817 0.04269 142.065338 0.047463 143.072815 0.156005 143.084045 0.045719 144.080887 0.78249 144.099518 0.039726 152.107513 0.033035 154.065247 0.24202 154.073456 0.047271 155.073135 0.117897 156.081299 0.151376 156.08902 0.040857 157.088348 0.08582 158.059906 0.058841 158.096161 0.072187 165.070526 0.054148 166.064926 0.036529 167.073196 0.733029 167.082809 0.14483 167.09317 0.049215 167.103943 0.03703 168.080765 0.899733 168.089386 0.186979 168.102097 0.047539 168.109818 0.043704 169.088486 0.197022 169.097427 0.04833 170.060349 0.040529 170.096542 0.053749 172.112244 0.034143 178.07692 0.033935 179.072632 0.052999 180.080826 0.945854 180.089645 0.210484 180.102112 0.045291 180.111633 0.045496 181.088821 0.50769 181.09816 0.108395 182.060303 0.095266 182.096756 0.468616 182.104721 0.094031 183.067245 0.072751 184.076096 0.067534 184.112457 0.101239 191.073044 0.059357 192.081451 0.139585 193.088593 0.265609 193.099304 0.049529 194.096298 1.0 194.105347 0.180618 194.116043 0.04411 194.121338 0.041124 194.12825 0.035558 195.104279 0.556528 195.113983 0.10584 196.075317 0.482343 196.112015 0.198345 196.121918 0.0524 197.083435 0.410215 198.127548 0.065379 204.080627 0.090228 205.088882 0.071925 206.096207 0.275907 206.105942 0.058858 207.067337 0.051751 207.103867 0.167797 208.075668 0.181037 208.085068 0.053558 208.112106 0.449737 208.121582 0.076382 209.083984 0.184077 209.093369 0.032963 209.118927 0.117267 210.091507 0.456576 210.1017 0.082904 210.127136 0.138695 211.098907 0.125621 212.10759 0.039386 218.095673 0.04943 220.076111 0.147794 220.112396 0.151487 220.12146 0.038354 221.083801 0.069535 221.120163 0.072024 222.091766 0.816872 222.101349 0.181651 222.115326 0.05252 222.126099 0.081334 223.099457 0.558212 223.110031 0.107174 223.122452 0.356607 223.132812 0.090583 224.106842 0.551326 224.116516 0.114576 224.130951 0.285605 224.138779 0.066726 224.142899 0.076506 225.11525 0.197864 233.082581 0.033181 234.091156 0.168549 234.103317 0.04538 235.099075 0.097706 236.10704 0.610125 236.116928 0.116604 236.129364 0.035622 236.141541 0.054883 237.114502 0.29937 237.124039 0.057942 237.138962 0.05582 238.122772 0.343846 238.15834 0.033366 248.106888 0.101966 249.11557 0.054715 250.122681 0.0483 251.130936 0.043429 252.138107 0.082996 END IONS BEGIN IONS TITLE=CCMSLIB00012474663 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Homovincamone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](N1CC2)([C@@]3(CC)CCC1)C4=C2C5=CC=CC=C5N4C(CC3)=O INCHI=InChI=1S/C20H24N2O/c1-2-20-10-5-12-21-13-9-15-14-6-3-4-7-16(14)22(17(23)8-11-20)18(15)19(20)21/h3-4,6-7,19H,2,5,8-13H2,1H3/t19-,20+/m1/s1 INCHIAUX=FDZNWDCMPOFZMN-UXHICEINSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474663 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474663 SCANS=103 103.054054 0.073537 105.06987 0.160765 105.077423 0.02719 106.064415 0.064572 107.072441 0.026195 107.085396 0.127938 108.08078 0.225727 108.088089 0.042834 109.088493 0.035585 110.096474 0.846734 110.103401 0.132694 110.120384 0.036065 111.104256 0.150912 111.110641 0.025131 112.11203 0.173195 115.053856 0.102421 115.060684 0.027003 117.057152 0.131765 117.064476 0.032887 117.069939 0.069911 118.064957 0.058319 119.085617 0.039462 120.080811 0.082254 122.060226 0.029409 122.096268 0.060212 124.075813 0.075318 124.112106 0.179129 124.120018 0.033851 127.05423 0.07686 128.049164 0.091116 128.062027 0.120043 129.069794 0.305118 129.077423 0.053651 130.065109 0.773576 130.072235 0.121102 130.087311 0.032805 132.080658 0.148251 134.096283 0.032466 136.074829 0.027731 136.112305 0.062645 142.064987 0.078347 143.072952 0.246227 143.083847 0.073493 144.080795 1.0 144.088486 0.144304 144.108398 0.046599 146.0961 0.066897 152.061996 0.025992 153.070175 0.058917 154.065277 0.244191 154.073715 0.052572 155.072891 0.234127 155.081772 0.051595 156.080872 0.33979 156.089188 0.065562 157.088608 0.078835 158.059784 0.10853 158.096268 0.094473 165.069565 0.029678 166.065247 0.053351 167.073227 0.360031 167.082169 0.076285 168.080841 0.700389 168.088959 0.117696 168.110168 0.029528 169.088806 0.201251 169.097504 0.036754 170.059967 0.076513 170.096497 0.445347 170.105408 0.091846 172.111572 0.039293 178.065506 0.024812 180.081009 0.417312 180.089752 0.076907 181.088425 0.228171 181.097092 0.052655 182.060135 0.038269 182.09639 0.461433 182.105728 0.077299 183.067703 0.191926 183.075943 0.040974 183.10405 0.116594 184.075485 0.131261 184.111877 0.147217 184.120361 0.027778 186.091232 0.024667 191.072235 0.025596 192.081131 0.05694 193.088867 0.115344 193.097672 0.025468 194.096283 0.365822 194.105331 0.072437 195.104126 0.136179 195.113831 0.028746 196.075592 0.204158 196.084885 0.04254 196.111938 0.324577 196.120712 0.05749 197.083649 0.236852 197.092651 0.044023 197.108032 0.027398 198.091187 0.162625 198.127518 0.161499 198.137619 0.033538 204.081192 0.033552 205.088699 0.038353 206.096039 0.149656 206.105652 0.031632 207.104202 0.109804 208.111923 0.315389 208.120346 0.061581 209.083481 0.031141 209.119629 0.083691 210.091064 0.078272 210.127792 0.253466 210.137009 0.050703 211.099213 0.045241 212.106705 0.025526 218.096649 0.042246 219.103561 0.030574 220.075348 0.024904 220.111984 0.170146 221.119858 0.054896 222.09137 0.105885 222.127579 0.197084 222.137512 0.027089 223.123138 0.083755 224.107056 0.060814 224.143036 0.152977 226.122742 0.064475 232.112701 0.025648 234.090744 0.036122 234.127747 0.077874 236.106857 0.077068 236.143295 0.026168 237.138321 0.143922 237.148102 0.032018 238.122177 0.028672 248.106613 0.039528 251.154068 0.042419 262.122498 0.042085 279.148346 0.035131 END IONS BEGIN IONS TITLE=CCMSLIB00012474664 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N-Me Dregamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]([C@H]([C@@H]1C(OC)=O)CC2=O)CN([C@@H]1CC3=C2N(C)C4=CC=CC=C34)C INCHI=InChI=1S/C22H28N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h6-9,13,15,18,20H,5,10-12H2,1-4H3/t13-,15+,18+,20-/m0/s1 INCHIAUX=NGXHJEBLMJISCN-FSPMTTQMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474664 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474664 SCANS=104 103.054024 0.039468 105.070023 0.057046 107.072884 0.050114 108.080849 0.054831 109.064529 0.028076 110.060165 0.145123 110.066925 0.027305 110.096794 0.061872 111.067825 0.038661 115.053619 0.031911 117.057281 0.039119 117.070244 0.035878 119.085426 0.076556 120.080994 0.030035 122.096512 0.717385 122.103729 0.104 122.117516 0.027713 123.06781 0.039413 124.112221 0.060007 127.054283 0.025045 128.049835 0.033203 130.065292 0.076396 131.073151 0.14043 131.081146 0.025035 132.080734 0.078341 136.112534 0.044726 138.054779 0.060676 138.091522 0.347855 138.099655 0.06597 138.128143 0.117352 138.135651 0.027437 140.107056 0.184591 140.115509 0.039309 143.073181 0.085487 144.080841 1.0 144.08876 0.166546 144.108307 0.048515 150.091339 0.229007 150.09935 0.045936 152.07048 0.063731 152.107422 0.03278 155.073547 0.02607 156.080872 0.027165 157.088379 0.064707 158.060043 0.116935 158.096725 0.135767 158.104858 0.0262 164.107071 0.106478 165.069977 0.055241 166.086395 0.049734 167.072983 0.130113 167.08342 0.026737 168.081039 0.108547 168.101929 0.182636 168.110428 0.039804 169.088394 0.047106 170.096054 0.105658 172.075806 0.111397 179.085861 0.031822 180.080811 0.219272 180.089035 0.041948 180.101532 0.030299 181.088577 0.29911 181.097839 0.066324 182.096176 0.159519 182.10376 0.032455 182.117737 0.177643 182.127045 0.045785 183.067902 0.070862 184.075745 0.050135 191.072739 0.061281 192.080902 0.062013 193.088486 0.065746 194.096466 0.431504 194.10495 0.0713 196.075653 0.055551 196.112152 0.087971 197.083221 0.084234 198.091446 0.039596 204.080978 0.04086 205.088882 0.071998 206.096237 0.285507 206.105362 0.059133 207.104202 0.389459 207.113861 0.074472 208.075745 0.1297 208.111526 0.174153 209.083542 0.043593 210.091476 0.168843 217.088547 0.029751 218.096313 0.07437 219.104034 0.059551 220.075928 0.03562 220.112427 0.130149 221.083801 0.045643 221.119598 0.08898 222.091248 0.096493 222.127472 0.052303 223.099182 0.033511 224.106812 0.049673 231.104492 0.061577 232.11203 0.072263 233.119736 0.033533 234.091568 0.183258 234.127563 0.060399 235.099197 0.07813 235.135849 0.04646 236.107285 0.031324 236.143112 0.043691 245.1203 0.033325 246.128067 0.025463 248.107452 0.081168 249.11467 0.052702 250.158951 0.038 251.094391 0.109329 265.133667 0.04586 274.110748 0.026976 289.133453 0.10197 END IONS BEGIN IONS TITLE=CCMSLIB00012474665 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cinchonamine HCl [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OCCC1=C([C@@]2([H])[N@@](CC3)C[C@H](C=C)[C@@H]3C2)NC4=CC=CC=C14 INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 INCHIAUX=YAUKSCGKZYUZRH-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474665 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474665 SCANS=105 103.054039 0.030663 105.069679 0.028184 106.065514 0.049896 108.080864 0.135738 110.096252 1.0 110.190079 0.070701 111.099754 0.098866 115.054047 0.065548 116.059143 0.025451 117.059402 0.132808 118.064407 0.035144 124.111938 0.060801 127.054008 0.034845 128.05867 0.075539 129.068756 0.061139 130.06543 0.240779 131.072388 0.111684 132.080643 0.207144 136.111908 0.036887 142.065781 0.024905 143.073151 0.222499 144.080444 0.23299 145.084702 0.030031 154.065369 0.030956 156.080597 0.068624 158.096359 0.112354 167.073303 0.050552 168.080215 0.044247 174.091705 0.126272 180.08075 0.053284 181.08728 0.0253 182.095932 0.030703 194.096146 0.04018 208.111725 0.031302 210.127808 0.098118 228.138428 0.055803 282.185852 0.025754 END IONS BEGIN IONS TITLE=CCMSLIB00012474666 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cinchonidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)C3=CC=NC4=CC=CC=C34 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-KODHJQJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474666 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474666 SCANS=106 101.038551 0.065218 103.054337 0.060225 105.069702 0.063427 106.065308 0.061816 108.080742 0.167673 115.054276 0.232578 120.080688 0.037353 122.096489 0.040378 127.054367 0.052008 128.049576 0.256556 129.057312 0.079694 130.065231 1.0 130.073212 0.104143 134.096268 0.063568 136.112152 0.039955 142.065292 0.30916 142.073349 0.037626 143.073212 0.242051 144.080948 0.08896 154.065247 0.320465 155.07309 0.05946 156.080902 0.275081 158.060013 0.100893 159.067841 0.050182 166.065277 0.100879 167.073029 0.405966 167.081635 0.048431 168.080917 0.207665 169.076126 0.043834 172.075592 0.050108 180.080673 0.151716 181.076065 0.06605 183.068054 0.040092 184.075653 0.078744 192.080612 0.054329 193.088715 0.044545 194.096359 0.078176 204.080841 0.078645 206.096252 0.050478 218.096054 0.061843 221.107468 0.037614 235.123047 0.038616 END IONS BEGIN IONS TITLE=CCMSLIB00012474667 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cinchonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-QAMTZSDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474667 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474667 SCANS=107 101.038597 0.078694 103.054047 0.062087 105.06987 0.054713 106.065247 0.067413 108.080788 0.144923 115.054161 0.360464 115.06086 0.046287 118.064507 0.024908 120.080902 0.057284 122.096359 0.03155 127.054169 0.064645 128.049469 0.310335 128.057297 0.053074 129.057144 0.090796 129.068939 0.038063 130.06517 1.0 130.072525 0.147547 130.091324 0.049858 134.095963 0.063406 136.112198 0.032258 139.053925 0.028144 140.049622 0.032647 142.064972 0.324126 142.072418 0.060221 143.072906 0.25151 143.080307 0.041287 144.080963 0.098665 152.061981 0.03985 154.06517 0.33896 154.072601 0.067113 155.072723 0.070446 156.080811 0.285732 156.088562 0.049817 158.059891 0.119654 159.067734 0.041583 166.064941 0.140813 166.073044 0.028508 167.07312 0.568589 167.080521 0.085723 168.08078 0.206755 168.08905 0.041372 170.060104 0.026623 172.075546 0.04723 179.072739 0.028342 180.080658 0.22825 180.089447 0.039993 181.076279 0.139271 184.07608 0.082729 191.073151 0.033815 192.080795 0.066111 193.088791 0.06071 194.0961 0.064653 204.080963 0.154378 206.096283 0.050833 207.091309 0.02557 217.088226 0.045713 218.0961 0.068017 219.091751 0.032929 221.107132 0.042032 235.122833 0.031007 END IONS BEGIN IONS TITLE=CCMSLIB00012474668 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Condylocarpine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1[C@@H]2CCN3[C@H]/1[C@@]4(C5=CC=CC=C5NC4=C2C(OC)=O)CC3 INCHI=InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1 INCHIAUX=BJAFGFIFFFKGKA-VHYXBIGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474668 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474668 SCANS=108 115.054222 0.037543 122.060265 0.033625 128.049561 0.086024 128.062057 0.039863 129.070129 0.113944 130.064804 0.076971 151.054138 0.026322 152.062317 0.056223 154.065384 0.044861 156.044342 0.067958 156.081009 0.065294 165.069901 0.18388 165.07901 0.031 166.064835 0.061496 166.076172 0.03087 167.073196 0.320582 167.08313 0.068439 168.081039 0.109097 178.065231 0.055402 178.077713 0.09924 179.073318 0.12184 179.084396 0.040165 180.080841 0.340992 180.08934 0.071464 180.111893 0.026349 181.088287 0.093035 190.065384 0.095101 191.072922 0.54567 191.082626 0.088532 191.104965 0.027297 192.080917 0.636906 192.089966 0.110078 192.112076 0.035243 193.088593 0.907055 193.097427 0.134211 193.120346 0.048888 194.096436 0.855633 194.105652 0.126811 194.123352 0.045864 203.072876 0.087845 204.080811 1.0 204.089661 0.131101 204.108627 0.047506 205.088623 0.605495 205.098602 0.088698 205.121567 0.039269 206.096359 0.95112 206.105347 0.108986 206.129593 0.054599 207.091537 0.038605 207.113159 0.034848 208.112228 0.408564 216.080246 0.039184 217.088593 0.791198 217.098068 0.069318 218.096527 0.428333 219.067596 0.068927 219.103134 0.221133 219.112991 0.049106 219.126343 0.025504 220.07547 0.200141 220.099319 0.14137 220.111771 0.463777 220.121521 0.092667 221.106766 0.048798 222.091354 0.102548 222.127548 0.072298 230.096024 0.114831 231.104584 0.062374 232.075089 0.027457 232.111923 0.237924 232.121826 0.048344 233.083466 0.209053 233.092987 0.033429 233.10733 0.169709 234.090668 0.100051 234.115509 0.223362 234.127319 0.123204 236.107361 0.076691 246.091705 0.033826 247.086838 0.049516 247.123047 0.074085 248.09436 0.043598 248.106949 0.161365 248.117279 0.029249 249.138916 0.310843 261.102448 0.067397 275.117523 0.032851 END IONS BEGIN IONS TITLE=CCMSLIB00012474669 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Condylocarpine N-oxide [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1C(CC2)C(C(OC)=O)=C3NC4=CC=CC=C4[C@@]35[C@@H]/1[N@+]2([O-])CC5 INCHI=InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1 INCHIAUX=VSVUYWHJSOBUDT-BFPRUOFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474669 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474669 SCANS=109 105.057182 0.041821 106.064148 0.045206 108.079498 0.036985 115.052826 0.074473 116.052361 0.029792 117.05764 0.033081 118.063072 0.03542 120.079323 0.032394 121.087082 0.044752 127.05275 0.035614 128.054855 0.093295 129.067398 0.071225 130.064621 0.080907 132.078552 0.037729 139.052078 0.035103 140.051422 0.029186 142.063065 0.03013 143.071625 0.049204 144.080521 0.074959 151.05365 0.07786 152.057404 0.138114 153.063522 0.048684 154.063736 0.106174 155.069427 0.073071 156.078217 0.098835 157.084381 0.027877 163.052811 0.026045 164.058334 0.057112 165.068192 0.287102 166.068619 0.14494 167.072098 0.255342 168.077576 0.12855 169.075607 0.039201 176.059937 0.027262 177.06041 0.090687 178.068237 0.184718 179.071655 0.148237 180.07988 0.285611 181.084503 0.108397 182.090866 0.048489 190.065018 0.189281 191.071503 0.554745 192.078812 0.63109 193.085922 0.39196 194.09317 0.25311 195.097031 0.05067 202.073715 0.025788 203.073517 0.068814 204.07933 0.632069 205.084793 0.445234 206.092346 0.738381 207.095917 0.330114 208.104584 0.181818 209.106979 0.079645 216.07901 0.069781 217.086853 0.260451 218.092209 0.460122 219.095184 0.477839 220.09845 0.387243 221.105789 0.317549 222.107224 0.093253 230.09346 0.058957 231.092484 0.129518 232.098999 0.207216 233.105103 0.420282 234.112961 0.488012 235.116394 0.270713 236.118179 0.060817 238.08728 0.046601 245.105377 0.095649 246.111679 0.08197 247.119247 0.374666 248.117584 0.343199 249.132004 0.188546 250.134903 0.039403 252.100204 0.10704 253.107559 0.070064 260.10849 0.026843 261.136047 0.236071 262.14325 0.287686 263.149597 0.174747 264.150055 0.032907 266.118225 0.043945 275.116791 0.062042 279.111938 0.194867 280.12326 0.07023 289.13205 0.116108 290.138672 0.057413 307.142883 1.0 307.298676 0.0261 308.145416 0.310582 309.150818 0.037044 321.157196 0.035502 END IONS BEGIN IONS TITLE=CCMSLIB00012474670 PEPMASS=751.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@@H](C)[C@@]([C@@]12[H])([H])C[C@@H]3C[C@@]1(C(OC)=O)C4=C(C5=CC([C@H]6C[C@@H]([C@@]7(C(OC)=O)CO)/C(CN([C@@H]7CC8=C6NC9=CC=CC=C89)C)=C\C)=C(OC)C=C5N4)CC[N@]2C3 INCHI=InChI=1S/C44H54N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,23-24,28,31,33,37,40,45-46,49-50H,12-14,16-17,19-22H2,1-6H3/b25-7-/t23-,24+,28+,31+,33+,37+,40-,43+,44-/m0/s1 INCHIAUX=YCZBPVXCHDXNAB-VJNDYGQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474670 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474670 SCANS=110 110.096306 0.032039 120.079941 0.032184 122.096054 0.139251 130.064728 0.167923 134.096191 0.055549 136.11174 0.262733 136.119751 0.03895 144.08075 0.065878 150.091156 0.037231 152.106689 0.089224 156.080292 0.120432 158.096024 0.283117 158.104828 0.046742 168.080734 0.031598 180.101562 1.0 180.110092 0.164397 180.132385 0.046005 182.096909 0.033889 182.117569 0.173116 184.07576 0.052838 194.059738 0.064729 194.096085 0.033423 194.116898 0.064861 196.075775 0.045404 208.111328 0.033827 212.128204 0.148418 220.111603 0.173432 220.121979 0.032371 225.138657 0.067649 226.086166 0.091684 228.101318 0.031007 234.127396 0.032387 238.086136 0.033798 246.127197 0.097198 248.106918 0.275862 248.117691 0.049686 248.142822 0.038463 250.122345 0.039276 264.138062 0.035275 266.117767 0.035957 274.122131 0.066148 276.138336 0.044671 279.149017 0.417211 279.160095 0.091415 280.133026 0.396854 305.164673 0.115051 306.148712 0.107894 309.159912 0.128824 311.175598 0.076127 319.180756 0.134651 324.158966 0.041654 333.195526 0.031423 337.189911 0.064425 341.185547 0.296641 341.19751 0.069531 347.173553 0.039282 366.194122 0.031209 367.201599 0.17809 379.201477 0.667254 379.245972 0.034994 385.211365 0.036735 393.216705 0.168563 393.227631 0.042258 411.227478 0.136402 411.239777 0.031203 457.249298 0.066738 488.29187 0.083957 546.295227 0.038459 612.321777 0.060033 640.317871 0.09433 643.362549 0.042143 671.358643 0.140526 671.372314 0.054105 672.343933 0.678128 672.400635 0.040823 689.368408 0.050038 690.353943 0.134219 702.355652 0.063545 703.38623 0.540273 703.443481 0.031851 721.397034 0.595284 721.448425 0.036312 733.39679 0.129057 751.404907 0.152919 751.421326 0.047915 END IONS BEGIN IONS TITLE=CCMSLIB00012474671 PEPMASS=751.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])[C@@H](O)C)C6=CC=C4OC)C[C@@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C44H54N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,23-24,29,31-32,35,40,45-46,49-50H,14-22H2,1-6H3/b25-7-/t23-,24-,29+,31+,32-,35-,40-,43?,44?/m0/s1 INCHIAUX=ZDXOLFVIYJGKKI-IAVOZNEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474671 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474671 SCANS=111 122.096443 0.050723 130.065079 0.05232 134.095947 0.048746 135.10437 0.04651 136.11203 0.145115 144.081726 0.025513 148.112259 0.034333 156.081726 0.062652 158.096161 0.031979 180.101868 0.268621 180.112488 0.049893 182.117889 0.033244 194.059906 0.046396 206.118484 0.02731 212.128128 0.030433 220.112411 0.101479 226.086594 0.055236 246.129333 0.069547 248.106506 0.082878 264.137421 0.027499 274.122131 0.067687 279.149658 0.06006 280.13327 0.173165 280.141357 0.060256 305.165405 0.048134 306.15033 0.066342 309.158936 0.027795 321.194855 0.027786 337.189941 0.03481 339.206268 0.046105 379.201691 0.258644 379.213318 0.121254 393.217621 0.098507 395.235809 0.024676 397.211853 0.028486 411.228577 0.073668 447.263824 0.090164 479.228851 0.035526 488.289398 0.044906 522.276489 0.029313 546.293701 0.028532 551.254944 0.029368 600.319702 0.029869 612.322571 0.07231 614.33551 0.025864 632.345581 0.05573 632.354736 0.038803 640.3172 0.108931 640.329712 0.039958 671.3573 0.080013 671.36908 0.036563 672.34314 1.0 672.401489 0.064829 677.407837 0.025686 690.353455 0.054903 690.36438 0.036343 702.354553 0.035717 703.384949 0.566379 703.427185 0.029031 703.442871 0.028501 721.395264 0.311844 721.433289 0.024695 733.396484 0.080577 751.403625 0.056725 751.411804 0.034571 END IONS BEGIN IONS TITLE=CCMSLIB00012474672 PEPMASS=749.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(OC)C=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])C(C)=O)C6=C4)C[C@@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C44H52N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,24,28,31,33,37,40,45-46,49H,12-14,16-17,19-22H2,1-6H3/b25-7-/t24-,28+,31+,33-,37-,40-,43?,44?/m0/s1 INCHIAUX=PGDILKUTALVFQB-BDTPMRRLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474672 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474672 SCANS=112 118.065788 0.047185 122.096931 0.048797 130.064423 0.098321 136.073685 0.04913 144.08075 0.05802 150.091064 0.114715 152.106674 0.080354 156.081604 0.122275 158.096466 0.258239 158.105347 0.053144 160.074524 0.047635 166.085495 0.097869 167.071304 0.04567 180.101974 1.0 180.111862 0.204583 180.123291 0.043815 180.131866 0.042125 182.097031 0.045537 182.118027 0.134669 196.073807 0.065671 198.090469 0.048955 208.111115 0.069452 210.112061 0.053193 212.127914 0.165018 212.133804 0.042106 220.111237 0.082551 221.120056 0.053317 225.138626 0.054704 227.153687 0.051266 236.142731 0.058587 246.127823 0.063324 248.107117 0.19804 248.116928 0.061229 248.146805 0.043918 250.120529 0.081789 279.149261 0.363105 279.163025 0.085334 280.133575 0.249575 292.132416 0.079905 305.163818 0.065968 309.1604 0.100088 310.141296 0.048313 335.174255 0.31361 335.184357 0.092148 337.188293 0.069121 341.185852 0.269924 341.19931 0.069599 349.189362 0.050694 363.168182 0.053009 367.201813 0.198866 383.196075 0.056722 395.195801 0.232477 395.216125 0.042543 409.210327 0.207655 409.224182 0.055222 461.240417 0.07198 463.256378 0.04498 463.261719 0.045019 473.243835 0.055746 504.28067 0.05493 530.272827 0.042093 628.312134 0.043833 656.314636 0.066158 687.35199 0.069047 687.36731 0.046631 688.333496 0.182964 688.34967 0.069326 718.346069 0.053753 719.380188 0.626188 719.400391 0.138337 749.388062 0.121876 749.395142 0.103058 749.409607 0.044919 END IONS BEGIN IONS TITLE=CCMSLIB00012474673 PEPMASS=749.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@H](C2(C(OC)=O)CO)CC3=C([C@@]([H])(C4=C(NC5=C6CCN7[C@]8([H])[C@@]5(C(OC)=O)C[C@](C7)([H])C[C@]8([H])C(C)=O)C6=CC=C4OC)C[C@@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C44H52N4O7/c1-7-25-21-47(3)35-18-30-26-10-8-9-11-33(26)45-37(30)31(17-32(25)44(35,22-49)42(52)55-6)36-34(53-4)13-12-27-28-14-15-48-20-24-16-29(23(2)50)40(48)43(19-24,41(51)54-5)39(28)46-38(27)36/h7-13,24,29,31-32,35,40,45-46,49H,14-22H2,1-6H3/b25-7-/t24-,29+,31+,32-,35-,40-,43?,44?/m0/s1 INCHIAUX=IPOIURWVTPXYSD-RJBAIWRESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474673 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474673 SCANS=113 122.096519 0.044143 130.065292 0.123413 144.081497 0.055704 150.091431 0.185569 150.100342 0.031793 152.106522 0.065837 156.080444 0.105116 158.096725 0.127957 174.09201 0.033514 180.101883 1.0 180.110489 0.178519 180.12323 0.050443 180.132141 0.04147 182.117477 0.132616 184.075256 0.038474 188.108841 0.029291 194.059464 0.081178 194.096527 0.035212 196.076523 0.043657 208.111511 0.037326 210.114365 0.030987 212.128311 0.088076 220.111771 0.079007 222.112991 0.034882 226.085709 0.084394 226.094894 0.028616 227.152924 0.030104 228.101624 0.047235 232.109665 0.031168 234.127304 0.032692 246.127396 0.09154 248.106216 0.183013 248.117477 0.034463 248.14357 0.029411 250.122955 0.03492 252.101181 0.042196 254.115341 0.034583 262.122742 0.055443 264.137909 0.028707 274.122711 0.105136 274.13269 0.029591 276.139709 0.032842 279.148926 0.483126 279.160126 0.084602 280.133057 0.189551 305.165466 0.105181 305.17807 0.035805 306.148468 0.080889 308.163879 0.033919 309.160156 0.068177 311.175873 0.040789 320.16507 0.03749 323.174713 0.039129 335.176086 0.196398 337.190735 0.149692 337.200378 0.04126 341.185883 0.11465 341.200256 0.028686 349.190826 0.077159 351.170105 0.031096 351.208221 0.032949 363.167969 0.048315 365.186066 0.028151 367.199982 0.064954 367.207703 0.03047 377.185577 0.029385 381.184448 0.031028 383.196472 0.123788 383.20932 0.032621 395.196472 0.469511 395.209839 0.099427 403.236847 0.028809 407.194733 0.040786 409.172821 0.040104 409.212372 0.324862 419.199005 0.036176 419.211548 0.033658 447.20816 0.028818 461.243164 0.036338 463.257629 0.058381 463.26474 0.036397 473.24231 0.064934 479.226196 0.029403 479.232605 0.051147 504.287811 0.049096 556.279724 0.080841 558.297791 0.04236 588.303101 0.030125 596.291321 0.062205 598.306091 0.04172 628.315674 0.131872 628.33313 0.035608 630.331787 0.169342 656.309082 0.15302 656.317627 0.097708 675.388428 0.052635 675.394714 0.038278 676.331787 0.028448 687.35321 0.059931 688.337952 0.220893 688.35675 0.046602 699.352539 0.034642 719.379639 0.441865 719.398376 0.133241 749.390442 0.092535 END IONS BEGIN IONS TITLE=CCMSLIB00012474674 PEPMASS=737.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine E [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@@](C[C@]/1([H])C2(C(OC)=O)CO)(C3=C(OC)C=C(NC4=C5CCN6[C@]7([H])[C@@]4(C(OC)=O)C[C@](C6)([H])C[C@]7([H])[C@@H](O)C)C5=C3)C8=C(C[C@@H]2NCC1=C\C)C9=CC=CC=C9N8 INCHI=InChI=1S/C43H52N4O7/c1-6-24-19-44-36-16-31-25-9-7-8-10-33(25)45-37(31)30(15-32(24)43(36,21-48)41(51)54-5)29-14-28-26-11-12-47-20-23-13-27(22(2)49)39(47)42(18-23,40(50)53-4)38(26)46-34(28)17-35(29)52-3/h6-10,14,17,22-23,27,30,32,36,39,44-46,48-49H,11-13,15-16,18-21H2,1-5H3/b24-6-/t22-,23-,27+,30+,32-,36-,39-,42?,43?/m0/s1 INCHIAUX=KWWCLFBZFROVOB-OPWKWHGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474674 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474674 SCANS=114 122.095306 0.079112 130.064499 0.089194 134.095139 0.028492 136.112183 0.227219 136.119171 0.041962 144.080978 0.043943 156.081528 0.076603 158.096878 0.0811 166.086731 0.267055 166.095306 0.045439 168.101715 0.057232 180.101303 0.034948 194.059113 0.039382 194.095596 0.025415 206.117432 0.029355 220.111816 0.051997 221.120178 0.029873 226.086639 0.049353 238.087524 0.029115 246.127808 0.045613 248.107025 0.121717 248.117249 0.026923 265.13443 0.079135 266.115875 0.032748 274.12262 0.052126 280.132629 0.21896 280.142242 0.06861 280.153015 0.030942 291.150543 0.075015 297.158539 0.029628 306.147308 0.07603 307.180328 0.028915 319.179504 0.058226 323.176666 0.038482 327.169678 0.045451 333.197693 0.039305 347.174866 0.038499 353.186005 0.042226 361.189972 0.033632 365.185516 0.026848 366.192169 0.039778 367.200897 0.075577 379.201294 0.350793 379.213135 0.091574 385.209747 0.037085 385.21579 0.026621 392.208221 0.043749 393.216919 0.147741 393.231201 0.036784 411.225952 0.141359 411.233032 0.075232 411.240753 0.045753 457.250153 0.029544 562.290894 0.027319 612.322754 0.024545 629.348022 0.069052 640.315796 0.070794 640.331604 0.026919 657.342957 0.153762 657.360596 0.04376 672.343445 0.40587 672.380493 0.032379 675.352722 0.029832 689.369263 0.961798 689.386536 0.322534 689.405762 0.07547 689.420227 0.049303 689.433838 0.035803 707.379333 1.0 707.42395 0.0543 707.440369 0.047191 719.381165 0.108096 737.389282 0.418357 737.408081 0.129746 737.428223 0.029216 END IONS BEGIN IONS TITLE=CCMSLIB00012474675 PEPMASS=737.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conodiparine F [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@@](C[C@]/1([H])C2(C(OC)=O)CO)(C3=C(NC4=C5CCN6[C@]7([H])[C@@]4(C(OC)=O)C[C@](C6)([H])C[C@]7([H])[C@@H](O)C)C5=CC=C3OC)C8=C(C[C@@H]2NCC1=C\C)C9=CC=CC=C9N8 INCHI=InChI=1S/C43H52N4O7/c1-6-24-19-44-34-17-29-25-9-7-8-10-32(25)45-36(29)30(16-31(24)43(34,21-48)41(51)54-5)35-33(52-3)12-11-26-27-13-14-47-20-23-15-28(22(2)49)39(47)42(18-23,40(50)53-4)38(27)46-37(26)35/h6-12,22-23,28,30-31,34,39,44-46,48-49H,13-21H2,1-5H3/b24-6-/t22-,23-,28+,30+,31-,34-,39-,42?,43?/m0/s1 INCHIAUX=JISWNPUGSHPACB-ABJQDBAGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474675 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474675 SCANS=115 122.095825 0.091992 130.066055 0.082739 136.112564 0.243102 136.119965 0.060022 148.112137 0.060313 156.081085 0.138747 166.08699 0.147452 214.109604 0.0455 220.110764 0.096897 236.142807 0.046597 246.125778 0.07648 252.1026 0.053062 265.13504 0.061573 266.116638 0.046871 274.122009 0.058284 280.133301 0.21515 280.141846 0.05739 306.148834 0.187594 319.180481 0.053493 361.190521 0.065031 379.202057 0.421773 379.21701 0.069901 393.217224 0.195028 411.228333 0.096009 447.263397 0.128105 612.321045 0.06931 630.330627 0.047683 640.317505 0.147824 640.332153 0.066845 657.34491 0.084789 672.343079 1.0 672.388672 0.052097 672.401245 0.056522 689.369568 0.445786 689.381592 0.143308 689.392212 0.074945 690.342041 0.051706 707.381775 0.77532 707.398499 0.206808 707.43158 0.044398 719.37854 0.057778 737.389404 0.406548 737.403137 0.142622 END IONS BEGIN IONS TITLE=CCMSLIB00012474677 PEPMASS=613.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conoliferine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C(=C5)C[C@@H](C6=CC(=C(C=C6)O)OC)[C@@H](C7=CC(=C(C=C7)O)OC)O)OC INCHI=InChI=1S/C37H44N2O6/c1-5-21-12-20-13-28-35-25(10-11-39(19-20)36(21)28)27-18-32(43-2)24(15-29(27)38-35)14-26(22-6-8-30(40)33(16-22)44-3)37(42)23-7-9-31(41)34(17-23)45-4/h6-9,15-18,20-21,26,28,36-38,40-42H,5,10-14,19H2,1-4H3/t20-,21+,26+,28+,36+,37-/m1/s1 INCHIAUX=KHWOAZBTAQAUIR-JHNWGFSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474677 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474677 SCANS=117 122.096474 0.112949 137.059631 0.082983 151.039169 0.09892 238.146286 0.047632 253.133362 0.053378 294.209229 0.761669 294.241821 0.033418 295.122925 0.026253 296.128571 0.030023 309.196411 0.769231 309.207794 0.132485 309.230164 0.034718 323.211761 0.152928 323.225616 0.02656 375.170441 0.047983 389.185577 0.22471 389.198914 0.062222 415.239105 0.066937 417.216278 0.037739 418.239349 0.027418 431.233093 0.574824 431.246155 0.131716 431.280518 0.027241 445.248627 1.0 445.297729 0.051378 446.269836 0.062132 613.326965 0.07669 END IONS BEGIN IONS TITLE=CCMSLIB00012474678 PEPMASS=793.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conolodinine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=OC1=C(OC)C(OC)=C(N=C2[C@@]34[C@]5([H])[C@]([C@H](O)[C@@H](OC6=C7C=C8C(NC9=C(C(OC)=O)C[C@@]%10(CC)[C@@]%11([H])[C@]98CCN%11C[C@@H]%12[C@H]%10O%12)=C6)[C@@H]7N5CC4)(CC)C=C2C(OC)=O)C3=C1 INCHI=InChI=1S/C44H48N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-16,27,29,32,35-36,39-40,45,49-50H,7-12,17-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1 INCHIAUX=UFLBPPPLGIAXPA-ATPAGDLWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474678 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474678 SCANS=118 100.075119 0.057786 108.080772 0.025502 122.095711 0.100923 134.095932 0.025325 138.090775 0.032366 140.107635 0.08144 166.085648 0.044767 184.075714 0.074186 198.054062 0.03729 205.109116 0.025617 206.081833 0.026142 208.076477 0.05909 212.070419 0.377475 212.080475 0.055157 230.080292 0.03783 236.070038 0.065398 236.108429 0.033556 238.05043 0.158337 238.085922 0.052144 244.097351 0.285227 244.109955 0.044903 257.107117 0.041628 258.07782 0.027847 266.080719 0.513721 266.089539 0.398375 268.108795 0.042776 270.075806 0.173661 270.085968 0.045351 270.11142 0.076717 271.082397 0.064084 272.091064 0.045328 273.098907 0.046282 274.108978 0.024692 290.101593 0.081315 291.14978 0.024576 292.097046 0.419578 292.109894 0.082892 296.091125 0.092952 296.103851 0.029681 296.129822 0.0381 298.107056 1.0 298.11911 0.202122 298.144897 0.054867 299.137482 0.044142 299.14212 0.03916 302.10379 0.067303 304.117401 0.50037 304.129395 0.12042 308.113892 0.058432 309.122498 0.033579 312.120422 0.064581 314.100769 0.040168 314.135864 0.067102 314.139801 0.043802 317.131561 0.024887 324.123627 0.266228 324.135834 0.033561 330.133881 0.276472 330.145782 0.076389 340.140839 0.045253 341.125916 0.02538 341.149536 0.180541 341.161255 0.034547 342.132812 0.085226 343.1315 0.043916 345.161316 0.033693 356.149292 0.032635 358.152588 0.040529 361.154755 0.07678 369.144897 0.089115 373.17511 0.28916 373.190308 0.035611 389.149414 0.229258 389.162323 0.060533 393.181213 0.107091 421.177551 0.051131 442.211182 0.040921 454.210846 0.143503 454.225037 0.028192 564.214294 0.150386 564.233276 0.030663 618.22345 0.087195 618.232056 0.035852 621.211365 0.05627 633.227539 0.038222 650.25 0.046666 655.253418 0.154424 668.263062 0.055461 687.27478 0.027703 701.2948 0.026702 714.27124 0.028923 729.290405 0.180723 729.310974 0.041169 743.305603 0.059822 743.322876 0.024624 761.320068 0.046478 761.333557 0.028157 775.335327 0.030401 793.348083 0.025856 END IONS BEGIN IONS TITLE=CCMSLIB00012474679 PEPMASS=313.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conolutinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O[C@@]12[C@@]3(N4CC1)N(C5=CC=CC=C25)[C@H](O6)C(C[C@@]6(CC)C4)CC3 INCHI=InChI=1S/C19H24N2O2/c1-2-17-11-13-7-8-19-18(22,9-10-20(19)12-17)14-5-3-4-6-15(14)21(19)16(13)23-17/h3-6,13,16,22H,2,7-12H2,1H3/t13?,16-,17+,18+,19+/m1/s1 INCHIAUX=ABVZAIXFWDNWHU-MWWGDSTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474679 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474679 SCANS=119 103.054596 0.025427 104.049576 0.048589 105.033752 0.026333 105.070038 0.058552 106.065063 0.052263 108.081062 0.033494 115.05394 0.077032 117.057381 0.166517 117.064598 0.029044 118.065323 0.0658 119.085251 0.058136 122.096146 0.029005 130.065231 0.278846 130.072998 0.033694 132.044266 0.107797 132.080811 0.229853 132.088821 0.041495 142.065445 0.043418 143.072662 0.03286 144.080811 0.097276 146.06012 0.289025 146.068146 0.039105 156.080383 0.036088 158.060242 0.146994 160.075821 1.0 160.084167 0.146802 160.104797 0.046493 167.073059 0.110111 168.081024 0.087747 170.060211 0.1249 172.076172 0.03766 180.080841 0.090229 181.088943 0.042063 182.060013 0.039992 182.096161 0.100869 183.068008 0.081403 184.075821 0.089475 192.081436 0.032325 193.088531 0.061041 194.096588 0.200221 195.06813 0.106677 196.075165 0.120278 197.083359 0.078126 198.091232 0.096166 208.075851 0.024577 209.083252 0.032758 210.091644 0.23099 210.1008 0.040713 212.106995 0.031613 218.095947 0.025098 237.10228 0.199939 237.112946 0.039351 END IONS BEGIN IONS TITLE=CCMSLIB00012474680 PEPMASS=394.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cononusine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H](C12)C[C@@H]3C[C@@]1([H])C4=C(C5=CC(OC)=C(C(N6)CCC6=O)C=C5N4)CC[N@]2C3 INCHI=InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14+,18+,19?,24?/m1/s1 INCHIAUX=RRTXJXHCVJRGEW-SXRWJGNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474680 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474680 SCANS=120 107.074112 0.047482 108.08033 0.042024 121.088806 0.079632 121.102745 0.042861 122.096596 1.0 122.103996 0.157563 124.112503 0.119368 134.096313 0.041005 136.113129 0.059197 150.12822 0.097678 159.069336 0.039321 174.091736 0.206962 185.082977 0.041231 186.091751 0.098987 188.106125 0.068574 196.076462 0.040155 198.091553 0.045251 199.099915 0.055946 200.108032 0.118726 212.106659 0.080656 224.108612 0.051646 226.123688 0.075608 228.101639 0.082887 242.106293 0.052308 243.111679 0.093567 250.120651 0.042242 257.128815 0.302004 257.138885 0.067952 262.123169 0.048402 268.16925 0.080962 271.144104 0.06408 282.184814 0.055512 283.142822 0.058056 293.127197 0.057748 296.139679 0.056358 296.188629 0.095093 307.14328 0.088254 308.137665 0.040089 321.157471 0.042389 321.19635 0.062787 322.154144 0.097216 322.191437 0.213362 322.205536 0.067549 324.167572 0.044742 335.174255 0.046575 351.206421 0.048803 364.200684 0.039715 378.215973 0.106308 394.249329 0.267475 END IONS BEGIN IONS TITLE=CCMSLIB00012474681 PEPMASS=399.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conopharyngine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC1=CC2=C(NC3=C2CC[N@@](C4)C5[C@@]3(C(OC)=O)C[C@@H]4C[C@@H]5CC)C=C1OC INCHI=InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14-,21?,23+/m0/s1 INCHIAUX=DUFLXLVGASPEMV-AUCSZEOUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474681 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474681 SCANS=121 105.073036 0.025953 107.08596 0.025197 117.070175 0.027965 119.08905 0.088513 121.096703 0.029388 122.100235 0.173601 130.069016 0.030236 146.067673 0.091844 158.065735 0.049185 160.079987 0.133495 161.087463 0.028325 172.079681 0.031206 173.087296 0.065337 174.063858 0.033189 176.07634 0.031739 184.079773 0.034309 186.095688 0.033979 188.076447 0.062802 189.082611 0.042169 190.090149 0.041701 192.105865 0.057091 196.081696 0.027154 204.106018 0.174587 214.090927 0.034299 230.119522 0.026458 258.116943 0.036945 383.2005 0.10714 399.231873 1.0 399.401581 0.06915 400.235229 0.054703 END IONS BEGIN IONS TITLE=CCMSLIB00012474682 PEPMASS=795.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Conophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C1=C(C2(C3=C4)[C@@]5([H])N(CC2)C[C@H]6O[C@H]6[C@@]5(CC)C1)NC3=CC(O[C@@H]7[C@H]8O)=C4[C@H]7N(CC9)[C@]([C@]8(CC)C%10)([H])[C@@]9(C%11=C%12)C(NC%11=C(C(OC)=C%12O)OC)=C%10C(OC)=O)OC INCHI=InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43?,44+/m1/s1 INCHIAUX=QZRIMAMDGWAHPQ-NYUXPAGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474682 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474682 SCANS=122 112.075592 0.172854 112.083397 0.029926 122.096649 0.07961 134.096024 0.026597 138.091232 0.119489 140.107025 0.108041 208.075851 0.050834 212.070465 0.067461 220.097061 0.024779 230.080963 0.026954 232.09671 0.03094 236.070923 0.03505 238.05069 0.044691 238.086273 0.032486 240.065018 0.039975 244.09668 0.186472 244.106812 0.031155 246.112259 0.033479 256.096252 0.034184 257.104156 0.039902 260.091431 0.051143 268.096649 0.194105 268.107727 0.038633 270.076477 0.101332 270.112 0.029395 271.083557 0.041097 271.10733 0.049804 272.091919 0.145144 272.102783 0.024927 277.134338 0.025633 278.103119 0.038207 289.094666 0.062605 290.102539 0.079682 291.149017 0.028866 292.118073 0.26429 292.130493 0.051771 298.108185 0.030646 298.141327 0.025057 302.101959 0.057583 303.148346 0.031675 304.117798 1.0 304.12915 0.24271 304.152191 0.048834 314.140015 0.025446 317.128723 0.043998 325.154724 0.031371 327.170074 0.036939 331.127747 0.029279 331.143982 0.028287 341.150726 0.038305 343.1651 0.160842 343.176727 0.034939 347.138794 0.038118 349.154541 0.07463 353.148956 0.029959 361.154938 0.142961 363.169556 0.054507 369.144379 0.068448 371.161224 0.097429 373.153473 0.029131 385.175903 0.068346 389.150146 0.033307 393.180908 0.098678 395.19693 0.038823 403.186981 0.113993 427.203766 0.033752 442.212524 0.097026 442.224274 0.028278 454.210693 0.027743 474.23941 0.02562 560.219299 0.058386 580.244019 0.043166 588.212585 0.073498 592.242188 0.051169 606.224976 0.029124 620.239807 0.220152 638.249573 0.238404 662.250671 0.028769 685.301331 0.032981 713.298157 0.073641 731.307068 0.141792 731.331177 0.029502 745.322937 0.650179 763.333557 0.330495 763.372437 0.024915 END IONS BEGIN IONS TITLE=CCMSLIB00012474683 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Coronaridine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@H]1C[C@@H]2C[N@@](C1[C@@]3(C(OC)=O)C2)CCC4=C3NC5=C4C=CC=C5 INCHI=InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19?,21?/m0/s1 INCHIAUX=NVVDQMVGALBDGE-PXGDHZSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474683 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474683 SCANS=123 103.049042 0.051902 105.064392 0.057708 106.062019 0.042509 107.068642 0.024799 107.077217 0.050466 108.076363 0.031828 115.048843 0.13096 116.051208 0.039967 117.061325 0.179236 118.061974 0.055794 119.07972 0.155014 120.080902 0.030987 121.086685 0.03666 121.095032 0.035571 122.091125 0.174918 127.048454 0.086587 128.051666 0.088894 129.062408 0.059858 130.059647 0.288195 131.064362 0.056049 132.074097 0.059338 142.061157 0.034175 143.068085 0.14999 144.074738 0.70575 145.078125 0.111541 146.071198 0.047083 147.074493 0.02779 154.059326 0.101947 155.066238 0.062516 156.074326 0.056014 157.075226 0.030893 158.086853 0.04757 159.085739 0.058256 167.067261 0.111916 168.073654 0.121843 169.077927 0.038827 170.089478 0.085316 171.088684 0.038851 180.075104 0.112159 181.078613 0.056803 182.08667 0.043192 192.074646 0.038545 193.081894 0.075036 194.088715 0.068288 195.091293 0.027741 198.085327 0.049695 204.074966 0.046647 205.081696 0.034278 206.089966 0.097782 207.09436 0.080774 208.102249 0.055096 209.102356 0.11034 210.103989 0.030997 218.090927 0.040268 219.095642 0.028146 220.102875 0.049159 221.110199 0.054597 222.114929 0.035682 236.131165 0.044607 237.100372 0.04587 250.149323 0.027526 279.17868 0.042277 307.174713 0.063224 339.205658 1.0 340.204468 0.315544 341.20813 0.042954 END IONS BEGIN IONS TITLE=CCMSLIB00012474684 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheidal [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@H](CC=O)[C@H](CC)C1)C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3/t13-,14+,18+/m1/s1 INCHIAUX=DSEOMGZLHGEUMX-GLJUWKHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474684 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474684 SCANS=124 103.054008 0.03165 108.080391 0.029558 110.096123 0.080767 115.053787 0.159433 116.057739 0.049723 117.065948 0.186522 118.067146 0.041829 127.053581 0.102033 128.055527 0.071298 129.064575 0.027973 130.064774 0.086143 143.072464 0.203987 144.080399 1.0 145.083557 0.146616 154.065033 0.0293 154.122116 0.032807 167.07283 0.070595 168.079193 0.043251 180.080383 0.043495 182.095093 0.02859 193.087524 0.0275 194.095139 0.04263 206.095047 0.033002 225.138336 0.030781 297.195892 0.056546 END IONS BEGIN IONS TITLE=CCMSLIB00012474685 PEPMASS=283.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheidan [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]([C@H](CC)C1)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14+,18-/m0/s1 INCHIAUX=YRMJWKVAHZDIHE-IYOUNJFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474685 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474685 SCANS=125 103.05439 0.046356 115.054359 0.179671 115.061974 0.027127 116.049347 0.030395 117.057579 0.10334 117.069946 0.335891 117.077065 0.054022 118.065491 0.030655 127.054268 0.229125 127.061447 0.030592 128.049866 0.0759 129.069839 0.030484 130.064911 0.075874 140.144012 0.034894 142.065247 0.025567 143.073029 0.410572 143.081192 0.059607 144.080887 1.0 144.088394 0.134984 144.104919 0.050098 167.073196 0.028349 168.080734 0.074554 180.081116 0.024768 END IONS BEGIN IONS TITLE=CCMSLIB00012474686 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@](/C(C(OC)=O)=C\OC)([H])[C@H](CC)C1)C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1 INCHIAUX=NMLUOJBSAYAYEM-QALMDFCDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474686 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474686 SCANS=126 108.079628 0.030753 110.095703 0.145381 115.053398 0.112344 116.056671 0.033693 117.067215 0.171243 118.068184 0.035719 127.053314 0.093304 128.056717 0.064828 129.05426 0.053704 129.062485 0.032251 130.063995 0.055063 143.072723 0.180035 144.079956 1.0 144.186798 0.038508 145.083282 0.149375 154.064621 0.03486 155.071579 0.036196 156.078995 0.028213 158.09523 0.029704 167.072891 0.030481 168.079666 0.032717 170.095322 0.063995 171.099503 0.038202 226.143204 0.057194 238.142776 0.052868 END IONS BEGIN IONS TITLE=CCMSLIB00012474687 PEPMASS=299.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheidol [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@H](CCO)[C@H](CC)C1)C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14+,18+/m1/s1 INCHIAUX=KBMIVGVAJKVWBU-GLJUWKHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474687 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474687 SCANS=127 103.054214 0.02867 115.054314 0.172128 116.057983 0.054327 117.066788 0.206516 118.068924 0.038809 127.054077 0.114442 128.055649 0.067794 130.065109 0.05294 142.064926 0.025629 143.0728 0.227767 144.080383 1.0 144.187103 0.047647 145.083862 0.159715 156.13797 0.132663 158.096313 0.024633 167.072876 0.030214 168.079605 0.029238 END IONS BEGIN IONS TITLE=CCMSLIB00012474688 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@](/C(C(OC)=O)=C\OC)([H])[C@@H](C=C)C1)C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1 INCHIAUX=TZUGIFAYWNNSAO-XPOGPMDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474688 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474688 SCANS=128 103.054329 0.029013 108.081581 0.09253 115.054657 0.167511 116.057686 0.041834 117.068207 0.183772 118.068466 0.045259 127.054794 0.103034 128.057144 0.070118 129.067474 0.043874 130.066147 0.062739 142.065872 0.053693 143.073883 0.194679 144.081131 1.0 144.188171 0.028872 145.084152 0.146867 154.065735 0.056237 155.072571 0.044881 156.080246 0.066724 157.087296 0.027996 158.095657 0.026268 167.073471 0.087063 168.080032 0.090782 169.080795 0.062676 170.094772 0.069428 180.081528 0.044221 181.084045 0.028338 182.092789 0.031038 197.107986 0.123518 198.11084 0.02905 206.092453 0.030565 221.107605 0.064836 222.117447 0.03255 224.128937 0.032835 251.153976 0.085734 367.201385 0.052473 END IONS BEGIN IONS TITLE=CCMSLIB00012474689 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynantheol [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@H](CCO)[C@@H](C=C)C1)C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 INCHIAUX=IILQILGCNGUUHT-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474689 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474689 SCANS=129 103.053825 0.027524 115.053802 0.199565 116.05777 0.062571 117.066078 0.230008 118.068481 0.04178 127.053802 0.126348 128.055817 0.076592 129.063278 0.026867 130.06488 0.034376 142.064499 0.027886 143.072174 0.242947 144.079926 1.0 144.186264 0.069889 145.083267 0.169355 154.121933 0.04917 167.072189 0.025019 END IONS BEGIN IONS TITLE=CCMSLIB00012474690 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynanthic acid [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=OC([C@@H]1[C@H](CCC2CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=CC=C5)O)=O INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11?,14-,16-,17-,18-/m0/s1 INCHIAUX=AADVZSXPNRLYLV-BSSMWNDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474690 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474690 SCANS=130 115.054184 0.065307 117.057144 0.029432 117.069893 0.196563 117.076439 0.030463 127.054321 0.087857 130.065262 0.047769 134.096375 0.028096 143.073013 0.139739 143.080521 0.024833 144.080978 1.0 144.097 0.073566 144.108566 0.059959 145.084259 0.025236 END IONS BEGIN IONS TITLE=CCMSLIB00012474691 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynanthine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5 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-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474691 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474691 SCANS=131 115.054199 0.126192 116.057968 0.032627 117.068367 0.206519 118.070023 0.034339 127.054169 0.087234 128.05545 0.042715 130.065155 0.045908 134.0961 0.027189 143.072723 0.163935 144.080368 1.0 144.189072 0.05631 145.083786 0.152745 162.090958 0.02996 180.099945 0.026235 212.127396 0.156032 213.130966 0.02578 224.127655 0.02907 355.201111 0.054245 END IONS BEGIN IONS TITLE=CCMSLIB00012474692 PEPMASS=383.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynoxeine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC INCHI=InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 INCHIAUX=MUVGVMUWMAGNSY-KAXDATADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474692 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474692 SCANS=132 105.070091 0.057747 106.064529 0.069005 108.080139 0.296173 108.084747 0.08511 109.064819 0.114828 115.053474 0.193229 115.061661 0.052837 117.05719 0.283511 117.064674 0.061319 118.064819 0.200368 122.096252 0.073588 130.064606 0.1525 132.044479 0.533627 132.05217 0.088217 132.080627 0.75796 132.088348 0.138008 142.064926 0.533046 142.072906 0.118453 144.081314 0.070191 145.052032 0.049556 158.059036 0.051637 160.07576 1.0 160.08403 0.170918 160.092957 0.046812 160.105392 0.051882 172.076279 0.057917 213.102875 0.048151 237.100555 0.052399 237.104813 0.060065 267.151001 0.057038 END IONS BEGIN IONS TITLE=CCMSLIB00012474693 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Corynoxine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\OC INCHI=InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1 INCHIAUX=DAXYUDFNWXHGBE-NRAMRBJXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474693 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474693 SCANS=133 104.04937 0.025942 105.069855 0.039103 108.080704 0.096292 110.096489 0.485417 110.103584 0.0403 115.054192 0.211015 116.049362 0.033645 117.057304 0.196966 118.065163 0.16338 123.080482 0.05864 124.112167 0.030946 129.054565 0.047214 130.065094 0.090728 132.044525 0.409773 132.05249 0.039189 132.080948 0.614025 132.088593 0.056727 132.107086 0.024749 138.054993 0.026543 139.075439 0.041646 140.049637 0.043461 142.065186 0.542567 142.073257 0.050767 144.080917 0.124904 158.060104 0.061728 159.091629 0.026024 160.075867 1.0 160.084503 0.069125 160.105515 0.024808 162.091339 0.031936 172.075745 0.038528 187.08667 0.152232 213.102325 0.031543 241.133667 0.092269 END IONS BEGIN IONS TITLE=CCMSLIB00012474694 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Criocerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@]12CC3(C(OC)=O)N4C5=CC=CC=C5C6=C4[C@H]1N(C=C[C@H]2O3)CC6 INCHI=InChI=1S/C21H22N2O3/c1-3-20-12-21(19(24)25-2)23-15-7-5-4-6-13(15)14-8-10-22(18(20)17(14)23)11-9-16(20)26-21/h4-7,9,11,16,18H,3,8,10,12H2,1-2H3/t16-,18-,20-,21?/m1/s1 INCHIAUX=QMWSDSZPXGRFNN-GMENYHFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474694 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474694 SCANS=134 192.081161 0.025687 204.08046 0.051113 216.08078 0.071407 217.075699 0.052421 217.088257 0.315762 217.09819 0.046376 218.096359 0.741419 218.105545 0.081496 218.130524 0.029956 230.096039 0.058957 231.104309 0.06378 232.111893 0.091567 238.086029 0.026197 243.091476 0.035024 244.099442 0.026627 245.107162 0.280725 245.11792 0.054539 246.127319 0.081951 251.093964 0.234625 251.103912 0.053998 262.086029 0.113698 264.101501 0.039557 266.11734 0.262349 266.127655 0.051838 275.093689 0.071411 276.088623 0.058142 276.101807 1.0 276.112366 0.236717 276.134857 0.035928 277.09671 0.024638 289.096985 0.207483 289.107208 0.050099 290.117432 0.118273 303.11264 0.10611 305.128265 0.068802 END IONS BEGIN IONS TITLE=CCMSLIB00012474695 PEPMASS=399.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Criofolinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@H]1[C@]2([H])[C@@](C(N3CCC4=C(C([C@@]23O)=O)NC5=C4C=CC=C5)=O)([H])CC[C@H]1O)=O INCHI=InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16+,21+/m1/s1 INCHIAUX=IIBGFVKPIHLAEW-DYRGRVSNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474695 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474695 SCANS=135 105.033501 0.0274 107.048599 0.029505 115.054153 0.042713 117.069901 0.101216 127.054459 0.053983 130.065079 0.03845 143.073196 0.075702 144.080994 1.0 144.088455 0.133881 144.108154 0.054249 158.060074 0.044941 170.060364 0.046833 249.102325 0.035986 END IONS BEGIN IONS TITLE=CCMSLIB00012474696 PEPMASS=647.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Criophylline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@]34NC5=CC=C([C@]6([H])N(CC7)[C@@]([C@@]7(C(C=CC=C8)=C8N9)C9=C(C(OC)=O)C%10)([H])[C@@]%10(CC)[C@H]%11[C@@H]6O%11)C=C5[C@]3([H])CCN1C[C@@H]%12[C@@H](O%12)[C@@]2(CC)CC4 INCHI=InChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3/t24-,28+,29-,30+,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1 INCHIAUX=IMSLQOWUUQQNOC-HQNYPCIYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474696 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474696 SCANS=136 122.09549 0.029972 143.072372 0.028556 144.079544 0.163278 145.083664 0.053692 146.094482 0.025833 148.110245 0.040628 150.126511 0.08833 151.12944 0.026562 156.0793 0.047577 160.109924 0.025689 166.120758 0.035485 167.071716 0.037575 168.079544 0.290887 169.082443 0.120377 170.091217 0.035037 178.121353 0.187053 179.12468 0.062632 180.134949 0.025278 195.093811 0.027552 196.078491 0.075009 197.082825 0.033228 202.120346 0.027694 204.136414 0.061553 205.139572 0.028134 208.107727 0.024569 222.118851 0.03313 223.121353 0.026993 224.137222 0.032312 228.100067 0.109203 229.103165 0.058 236.13205 0.026561 237.138535 0.02614 238.141418 0.029523 249.136078 0.088068 250.139832 0.064505 251.14595 0.026392 293.174072 0.037638 294.176758 0.02486 307.171783 0.025945 309.19339 0.309081 310.196869 0.248409 311.200958 0.042441 321.192932 0.034366 322.195831 0.029815 324.205322 0.046673 325.206421 0.032355 403.236145 0.054537 404.237854 0.066737 531.278931 0.030496 551.297363 0.037219 552.300598 0.096512 598.320068 0.05391 615.328857 0.21744 616.332092 1.0 617.335266 0.269833 618.339294 0.048679 647.356934 0.125787 648.358032 0.878268 649.361755 0.246509 650.365417 0.0485 END IONS BEGIN IONS TITLE=CCMSLIB00012474697 PEPMASS=547.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Cymoside [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=C[C@H]([C@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O1)O[C@](O2)([H])[C@@]34C(OC)=O)C3C[C@@]5([H])[C@]64NC7=CC=CC=C7C6[C@H]2CN5 INCHI=InChI=1S/C27H34N2O10/c1-3-11-13-8-17-27-18(12-6-4-5-7-14(12)29-27)15(9-28-17)37-25(26(13,27)24(34)35-2)39-22(11)38-23-21(33)20(32)19(31)16(10-30)36-23/h3-7,11,13,15-23,25,28-33H,1,8-10H2,2H3/t11-,13?,15+,16-,17-,18?,19-,20+,21-,22+,23+,25+,26?,27-/m0/s1 INCHIAUX=WDWBIMUMOSJVDO-UUBJMTLNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474697 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474697 SCANS=137 106.063477 0.027619 107.048218 0.088149 109.028824 0.07774 109.056717 0.024573 110.053925 0.030409 115.053764 0.035843 116.048355 0.048577 117.056 0.048432 118.066628 0.083349 129.06897 0.190766 130.06546 0.169328 132.070221 0.073972 138.056763 0.059591 139.052704 0.120712 143.083237 0.04064 144.043396 0.076784 144.078842 0.110764 152.065033 0.029158 154.064087 0.170849 155.069031 0.032269 156.07988 0.416664 160.072357 0.034594 165.068573 0.030404 166.063065 0.495191 167.07225 0.77832 168.079956 0.349557 169.078033 0.093916 170.056625 0.034427 171.082443 0.031475 180.079605 0.230235 181.086288 0.382864 182.081451 0.271931 183.083771 0.030047 184.071808 0.112576 186.053909 0.028231 190.058533 0.046336 191.07074 0.087369 193.084961 0.043297 194.061691 1.0 194.167358 0.030054 196.100754 0.046279 204.083481 0.039147 206.093201 0.091668 207.103424 0.049454 208.103775 0.149266 209.103317 0.435205 210.076782 0.034014 210.117996 0.086511 214.083221 0.0554 217.081955 0.055127 218.086853 0.068419 219.081894 0.04336 220.07399 0.09349 221.076828 0.063773 222.08226 0.048463 224.074982 0.04191 225.074005 0.072611 226.084061 0.057968 232.110886 0.030681 234.09494 0.025917 235.081284 0.043188 235.116638 0.034326 236.100891 0.028987 237.103561 0.191046 238.086731 0.025415 240.099655 0.039096 246.087173 0.032993 248.10231 0.028658 261.127319 0.063706 264.095551 0.052593 269.125793 0.089427 276.088257 0.060998 END IONS BEGIN IONS TITLE=CCMSLIB00012474698 PEPMASS=415.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Deacetylvindoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]1([C@]23[H])C=CCN3CC[C@]2(C4([H])[C@@](C(OC)=O)(O)[C@@]1([H])O)C5=C(N4C)C=C(OC)C=C5 INCHI=InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18?,19+,21+,22+,23-/m1/s1 INCHIAUX=ZDKMPOJNYNVYLA-VRYHZWIOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474698 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474698 SCANS=139 102.043213 16.148149 104.055969 50.686401 104.083763 19.45833 105.056244 33.045448 105.064896 16.49597 105.875275 17.35648 106.050919 18.866671 107.069664 116.871803 107.134628 17.74762 107.166122 15.31667 108.076897 55.668919 111.435959 22.364321 115.050285 65.68351 118.059059 14.50694 119.032539 217.844803 119.064156 18.013889 119.079155 82.383347 120.080963 59.583328 121.075836 18.60606 121.086029 73.933441 122.092224 283.9758 122.166031 14.81865 122.317574 14.51316 123.070358 30.667521 123.09848 55.304611 123.979622 15.78333 124.115135 14.66667 125.053963 45.849899 128.051697 26.088539 129.064789 26.628269 130.058624 65.348534 130.079514 24.06349 131.043243 19.880051 131.067734 89.723938 131.096329 21.383329 132.044205 16.702591 132.078705 30.088539 133.052261 46.864651 134.054123 91.288078 134.089508 185.0522 135.05275 17.173389 135.071777 87.265038 135.1008 112.558998 135.128296 20.41667 136.041245 24.85799 137.043213 240.826004 137.061279 28.680559 137.099548 19.464279 137.180298 14.91288 138.086639 54.885712 138.891068 18.625 143.067871 37.441711 143.084061 15.95833 144.075851 139.471603 145.083832 377.635803 145.399246 14.02959 146.053238 35.400639 146.099136 20.237431 147.070358 126.077301 147.08017 32.9375 148.104111 45.6479 150.085709 87.803413 150.38562 17.160721 151.067215 64.585861 151.07843 25.674999 152.063919 110.883003 152.098831 98.907051 152.184204 20.691669 156.075836 63.61343 156.18367 17.868389 157.082596 674.044922 157.163773 19.00333 157.191971 15.45539 158.058212 184.096802 160.071457 50.730759 160.103958 16.52083 161.07869 211.813904 162.085037 446.242889 162.204117 22.489719 162.607605 16.30682 164.061249 53.76704 165.073181 53.446758 166.081299 21.02083 167.067398 29.33696 168.063065 26.120831 169.917953 27.513161 172.065048 143.844604 173.077774 2257.330078 173.197128 39.881481 173.235703 33.02409 173.358521 19.875 173.390884 17.736111 173.431 20.158831 173.469025 25.664511 173.561569 16.75219 174.18956 15.01032 175.147705 17.70278 175.899551 16.01667 176.096313 125.618103 176.124176 20.66848 178.041885 15.66667 179.048386 46.03653 180.094193 20.777781 185.065384 27.674021 185.087692 37.142979 185.120102 14.6796 186.080215 20.836809 187.051727 16.54167 187.087616 48.377831 187.912781 14.33333 188.100891 14372.040039 188.222916 552.898071 188.263367 261.479797 188.299591 159.386597 188.332352 72.217506 188.345322 41.684521 188.393356 144.490906 188.444046 140.487595 188.495804 20.830429 188.514755 37.083328 188.534424 52.47739 188.584686 26.06349 188.597336 28.898149 188.613388 19.3871 188.630768 18.323271 188.655487 27.64003 188.680161 24.694441 188.69577 26.09688 188.743668 34.3619 188.815506 35.86161 188.854462 36.068989 188.968918 15.70833 188.997391 29.380251 189.027908 32.69722 189.164383 18.866671 189.196152 26.03274 189.443939 16.60684 189.513611 21.389681 189.624069 15.40301 189.665543 30.87299 189.713974 25.382139 189.771652 22.76004 189.919205 30.30682 190.080399 84.995827 190.119583 37.42857 190.239502 14.11301 190.378098 25.533409 190.415527 27.8442 191.045334 32.963242 192.05513 15.40761 192.158234 18.039221 193.066589 28.23461 194.527191 19.180559 195.088486 19.45833 197.081482 67.787827 198.040619 23.0119 198.082443 49.48877 199.067245 20.68421 200.058258 21.679489 200.101196 182.361603 201.059387 16.047701 202.064316 18.14855 202.077393 81.310883 202.111908 26.13611 202.143509 16.672621 207.065552 20.047621 207.374481 15.01974 208.580093 31.518681 210.764954 18.68434 213.071213 97.665894 214.102097 17.783331 215.086288 20.799999 215.106903 47.5947 216.057617 40.177292 216.097549 46.89394 216.186615 14.81528 216.938416 15.98214 217.099136 37.162628 218.070328 116.575798 218.104172 32.466671 218.621552 19.967859 219.075409 39.765869 219.09259 15.11111 219.114517 16.013889 222.620132 14.11667 224.079895 22.753571 226.118637 23.008329 227.419708 19.39015 228.09642 271.409485 228.183517 15.19444 229.079361 21.82353 233.094681 18.0 233.114899 22.33824 234.084137 20.629169 236.093338 19.61508 238.095596 17.97283 240.102493 20.966669 241.088165 19.676201 250.084793 33.823719 251.111343 122.606697 252.130905 22.67083 253.123367 279.920288 253.26149 19.49474 255.089432 22.84861 256.086426 28.90774 256.106018 20.259411 256.127625 16.594299 259.084442 14.83333 265.127258 365.440613 265.173798 15.33796 265.266571 18.77356 276.084381 19.373461 276.102356 30.095131 276.133331 33.365082 276.184235 15.53333 277.121796 37.012051 277.879456 15.7619 278.089935 17.028151 278.132446 41.043861 279.143433 40.61932 280.155029 15.12786 281.115448 26.4375 281.153748 84.037071 281.775696 17.53241 291.141968 49.024811 293.120117 27.075001 293.149963 37.593651 294.128235 20.26754 294.143707 39.821579 295.170959 106.387299 295.214905 25.51136 295.823944 21.605551 305.115265 22.93873 307.14035 43.05418 309.158813 16.85688 313.175751 16.966669 317.10495 36.520828 321.132355 22.688829 322.154419 14.71875 331.121216 15.92615 333.099548 14.19022 335.127197 80.450783 337.176117 73.745613 347.161011 23.79739 349.145477 14.76786 355.177124 42.1884 363.149323 22.978201 365.164795 19.39706 378.776581 25.171301 END IONS BEGIN IONS TITLE=CCMSLIB00012474699 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Desacetyl-isosplendine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[C@@H]([C@@H]1CN(C)CC2)OC[C@@]([C@@]1([H])C3)([H])[C@]4([H])NC5=CC=CC=C5[C@]42C3=O INCHI=InChI=1S/C20H26N2O2/c1-12-14-10-22(2)8-7-20-16-5-3-4-6-17(16)21-19(20)15(11-24-12)13(14)9-18(20)23/h3-6,12-15,19,21H,7-11H2,1-2H3/t12-,13-,14-,15+,19-,20+/m0/s1 INCHIAUX=WJNDCLTZZJQWQW-IOKXVFATSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474699 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474699 SCANS=140 115.054108 0.049828 117.063248 0.039976 130.065674 0.02834 143.072876 0.180767 144.079315 0.071891 156.080612 0.026049 157.087967 0.045852 158.096313 0.250662 159.099518 0.043864 167.072952 0.03427 168.079468 0.027126 170.095963 0.051719 171.102859 0.038069 180.080673 0.096197 181.087891 0.15118 182.093185 0.060823 183.095032 0.034985 184.108124 0.029594 193.087692 0.03722 194.095688 0.067019 195.102844 0.091463 196.111771 0.337882 197.113602 0.095555 206.092072 0.039168 207.094223 0.146214 208.109818 0.180561 209.114609 0.069274 210.125168 0.032033 220.110245 0.036171 221.113602 0.037793 222.123978 0.114467 223.125244 0.074273 236.14238 0.065536 237.144684 0.030868 252.139252 0.029924 266.157501 0.028935 309.196625 1.0 310.200012 0.324156 311.20224 0.041637 327.20697 0.041362 END IONS BEGIN IONS TITLE=CCMSLIB00012474700 PEPMASS=589.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Decarbomethoxycriophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]1([C@@]23[H])CC=C4[C@@]2(C5=CC=CC=C5N4)CCN3C([C@@H]6[C@H]1O6)C7=CC8=C(C=C7)N[C@]9([C@@]8([H])CC%10)[C@@]%11([H])N%10C[C@H]%12O[C@H]%12[C@@]%11(CC)CC9 INCHI=InChI=1S/C38H44N4O2/c1-3-35-13-11-28-37(24-7-5-6-8-26(24)39-28)16-18-42(33(35)37)29(30-32(35)44-30)21-9-10-25-22(19-21)23-12-17-41-20-27-31(43-27)36(4-2)14-15-38(23,40-25)34(36)41/h5-11,19,23,27,29-34,39-40H,3-4,12-18,20H2,1-2H3/t23-,27+,29?,30+,31+,32+,33-,34-,35+,36+,37-,38+/m0/s1 INCHIAUX=GKGXFXRAVJTJGK-GQUBJYQDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474700 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474700 SCANS=141 108.081154 0.024746 122.096329 0.024925 144.080536 0.109218 146.096313 0.026597 148.112213 0.03661 150.127731 0.108943 156.08078 0.610961 156.08873 0.162564 156.109772 0.029646 166.122513 0.068253 170.096405 0.041667 178.122406 0.260736 178.130829 0.048955 196.111649 0.112616 202.122238 0.07628 204.138016 0.119429 204.146179 0.029272 210.127441 0.075088 210.136276 0.0369 222.126877 0.03833 223.122925 0.043981 224.14325 0.072523 234.128052 0.034718 239.154068 0.04825 248.14296 0.027773 251.154037 0.072506 263.153137 0.025233 273.137726 0.029392 274.145966 0.043634 278.153503 0.062785 304.169281 0.070279 305.176727 0.052216 309.195496 0.240873 309.207001 0.05628 319.18045 0.092032 321.195862 1.0 321.207428 0.165949 321.229736 0.068714 337.190399 0.071458 337.201202 0.050145 349.190918 0.09695 351.206757 0.04437 571.343323 0.027104 589.352966 0.295372 END IONS BEGIN IONS TITLE=CCMSLIB00012474701 PEPMASS=275.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Descarbomethoxydihydrogambirtannine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C12=C(C=C3C4=C(C5=CC=CC=C5N4)CCN3C2)CCC=C1 INCHI=InChI=1S/C19H18N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h2-4,6-8,11,20H,1,5,9-10,12H2 INCHIAUX=IZOMNVNJKCZFSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474701 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474701 SCANS=142 103.0541 0.158403 105.069656 0.036725 115.05426 0.90982 115.061272 0.086111 116.049721 0.048489 117.069832 0.487163 117.077393 0.067682 118.065132 0.067743 127.054222 0.373088 127.061455 0.046866 128.049454 0.142898 128.061554 0.093132 129.056931 0.027512 129.070053 0.035876 130.065079 0.41845 130.07283 0.060125 132.080612 0.025549 142.065125 0.06283 143.072952 0.7562 143.080902 0.083511 143.097885 0.026959 144.08075 1.0 144.088333 0.108148 144.105896 0.038982 154.065018 0.08014 167.072327 0.048023 171.0914 0.04594 202.077393 0.083249 215.085571 0.045253 216.080566 0.029086 217.088547 0.117813 229.088135 0.036515 230.096329 0.67818 230.106003 0.103694 230.131042 0.030762 241.088257 0.083817 242.096252 0.134186 242.106857 0.027083 243.104279 0.076965 244.111816 0.052569 254.096329 0.057763 256.112 0.037368 END IONS BEGIN IONS TITLE=CCMSLIB00012474702 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Deformodeacetylakuammiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1[C@H]2C[C@@]3(C4=NC5=CC=CC=C5[C@]4(CCN3C\1)[C@H]2C(OC)=O)[H] INCHI=InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,20-/m1/s1 INCHIAUX=LITYYRLWHAQJQS-UOUIIIRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474702 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474702 SCANS=143 103.053978 0.044966 105.069885 0.043928 106.065094 0.083287 107.073219 0.051181 108.080795 0.052018 115.054222 0.143252 115.061882 0.025503 116.049103 0.030476 117.057617 0.042039 118.065613 0.029052 120.080589 0.069213 122.096542 0.094736 127.054337 0.079853 128.049377 0.062451 128.062057 0.142905 128.069962 0.030365 129.069809 0.570924 129.076935 0.098307 130.065033 0.194732 132.080322 0.034531 134.096405 0.025922 139.054382 0.053233 140.049484 0.026273 142.065079 0.111076 143.072662 0.10986 143.079651 0.025287 144.080627 0.139764 144.088379 0.030763 152.062302 0.025407 154.065109 0.274563 154.073318 0.050446 155.072723 0.101553 155.07959 0.024613 156.044128 0.025891 156.080658 0.684007 156.088333 0.115588 156.108353 0.029368 158.095963 0.0342 160.075378 0.027184 165.069611 0.038971 166.065018 0.302016 166.073944 0.063761 167.072876 1.0 167.080978 0.115954 167.101105 0.028489 168.080826 0.300183 168.088684 0.067745 169.085602 0.069375 170.059433 0.098887 170.095596 0.037192 171.091446 0.033446 178.065018 0.043704 178.077332 0.04412 179.072769 0.063742 180.080841 0.591919 180.08902 0.122818 180.111221 0.028453 181.075607 0.146047 181.088272 0.29129 181.096573 0.066298 182.083603 0.241688 182.095505 0.161978 182.104233 0.037729 183.091553 0.161388 191.072937 0.161381 191.083298 0.04419 192.080704 0.253388 192.090378 0.051732 193.088486 0.242073 193.098007 0.059697 194.059937 0.103236 194.069153 0.025323 194.096481 0.320049 195.091736 0.045925 204.080734 0.681962 204.089554 0.128232 204.108719 0.03075 205.088486 0.349602 205.096313 0.084172 206.096054 0.567682 206.104446 0.100879 207.103714 0.114507 208.07518 0.072329 208.111267 0.113071 209.107544 0.046173 216.080338 0.036702 217.088623 0.250263 217.097733 0.055338 218.096268 0.452032 218.105804 0.114387 218.129868 0.024892 219.091599 0.158947 219.103867 0.421744 219.113571 0.056244 220.076035 0.058557 220.112 0.650396 220.122498 0.177872 230.096146 0.159969 230.105453 0.039437 231.104034 0.141653 231.114166 0.032366 232.098938 0.045722 232.111969 0.214425 232.121933 0.057744 233.083527 0.041158 233.107117 0.172452 233.117325 0.065103 234.091309 0.027987 234.114838 0.05686 234.127457 0.367448 234.137527 0.109324 235.086441 0.025683 235.122375 0.069707 238.085571 0.037619 244.112335 0.033216 246.091446 0.030168 246.127548 0.056606 247.099274 0.030494 247.122833 0.173621 247.132751 0.037095 248.106796 0.04311 249.13916 0.049571 250.086411 0.025179 261.138794 0.025113 263.154205 0.035493 END IONS BEGIN IONS TITLE=CCMSLIB00012474703 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Deformodeacetylpicraline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1[C@@H]([C@H]2C(OC)=O)C[C@@]3([H])[C@@]4(O5)NC6=CC=CC=C6[C@]42CC5N3C\1 INCHI=InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12?,15-,16?,17+,19?,20+/m1/s1 INCHIAUX=BDXYPHKGNUGUFG-JNEDRZJVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474703 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474703 SCANS=144 106.06501 1.0 106.071793 0.16409 106.08503 0.042528 107.072906 0.206231 107.079811 0.038289 108.080589 0.292548 108.087334 0.054322 115.054291 0.028851 117.057182 0.027209 118.065216 0.035322 120.080505 0.120022 128.048996 0.03989 129.070007 0.074902 130.065048 0.1168 132.080521 0.034495 142.064804 0.080895 143.07283 0.030718 144.080994 0.178626 144.089111 0.041725 154.065063 0.111761 154.072723 0.026686 155.073029 0.058625 156.080627 0.17591 156.088867 0.040914 160.076035 0.028003 166.065247 0.027048 167.072159 0.063761 168.080597 0.027894 170.060257 0.059163 174.09082 0.043426 180.081055 0.131452 191.072876 0.093684 191.082489 0.02461 192.080597 0.071896 193.088135 0.069319 194.096436 0.038248 204.080536 0.095192 205.088379 0.058687 206.096268 0.378736 206.105011 0.121474 217.088516 0.252554 217.097641 0.034427 218.096085 0.14325 219.103851 0.078069 220.07579 0.142634 220.085739 0.032553 220.098755 0.024709 220.111145 0.034146 228.08046 0.024907 230.095993 0.052599 231.103134 0.029881 232.099258 0.033395 232.111465 0.06858 233.107361 0.051458 234.114563 0.028988 234.12645 0.028505 244.112656 0.107974 245.107254 0.046219 246.090866 0.048939 247.122757 0.031364 END IONS BEGIN IONS TITLE=CCMSLIB00012474704 PEPMASS=735.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Desoxycabufiline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1C2=CC(C3=C(OC)C=C(N(C)[C@]4([H])[C@@]5([C@H]6C(OC)=O)CCN7C4C[C@H]6/C(C7)=C([H])\C)C5=C3)=C(OC)C=C2[C@@]8([C@@H]9C(OC)=O)C1%10N(C/C([C@@H]9CC%10)=C([H])\C)CC8 INCHI=InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27-,34?,37+,38-,39-,42-,43-,44?/m0/s1 INCHIAUX=CVXODHBTCATAHB-VGGVLDFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474704 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474704 SCANS=145 105.069626 0.062217 106.063797 0.201457 107.068024 0.223057 108.079437 0.562103 109.083092 0.158962 110.08651 0.040385 111.075935 0.042872 117.065399 0.068492 119.081207 0.042678 120.040077 0.033815 120.078857 0.097075 121.085358 0.117217 122.094879 0.22967 123.099136 0.075277 124.111824 0.137147 134.094376 0.351133 135.098251 0.110828 135.103394 0.059551 136.074188 0.664174 136.107971 0.273991 136.112839 0.106626 137.072678 0.09926 137.078964 0.034522 137.113113 0.069353 139.074692 0.093745 147.094955 0.029209 148.07019 0.040102 148.081635 0.040088 149.078247 0.032531 152.09436 0.029163 158.092468 0.053138 162.088455 0.064588 163.09726 0.033078 168.100174 0.446457 169.102676 0.149387 170.105591 0.029932 172.107498 0.053488 176.098267 0.03699 180.104767 0.028493 184.087311 0.036948 194.117889 0.302156 195.121017 0.066273 200.107208 0.039695 232.133255 0.028425 233.137695 0.042819 250.124954 0.03139 301.124146 0.028655 304.123505 0.030494 313.126343 0.052931 314.130615 0.065398 315.140137 0.042447 316.121185 0.039691 327.14209 0.041058 328.15625 0.098121 330.134186 0.029756 330.160553 0.054475 331.141571 0.062537 332.131592 0.043628 333.132965 0.040582 337.132812 0.057238 341.13028 0.042465 341.165222 0.028144 343.132812 0.030014 343.17926 0.036662 346.156982 0.041404 347.177124 0.043832 349.177643 0.03106 350.15332 0.051098 352.134186 0.03274 353.155121 0.034548 354.163177 0.036546 355.158264 0.03296 357.15213 0.03412 359.158325 0.043288 360.168793 0.067607 362.139099 0.050531 363.156189 0.05098 364.137482 0.031383 365.143707 0.033075 366.180756 0.090829 367.182617 0.03079 371.180725 0.030761 373.183563 0.029029 374.150391 0.036223 374.198944 0.078678 375.14624 0.03516 376.171356 0.033721 378.144714 0.044145 378.175659 0.036762 379.161926 0.10867 380.179871 0.058061 381.162537 0.046064 382.158386 0.031556 383.161743 0.060927 384.153717 0.029755 385.194763 0.053535 386.152161 0.030383 386.179138 0.038147 387.155121 0.02828 387.194427 0.033534 388.153961 0.03203 388.204498 0.032722 389.159363 0.028984 390.124695 0.028724 392.175537 0.092984 393.184784 0.094679 394.171265 0.06505 395.145844 0.035564 395.198029 0.064872 396.152618 0.055205 396.183655 0.047416 397.174866 0.079037 398.197052 0.032739 401.147247 0.045992 402.16684 0.038543 403.182678 0.042635 404.174347 0.059384 404.207794 0.029212 405.183563 0.068355 406.190948 0.093818 407.174042 0.055339 408.175049 0.074853 409.137878 0.031298 409.173431 0.058055 410.17749 0.078906 411.144928 0.028355 411.190674 0.032137 412.192688 0.064503 413.192444 0.049003 414.170593 0.036764 415.198059 0.042529 419.178619 0.036026 419.19986 0.028935 420.185913 0.037852 420.20697 0.059066 421.137939 0.028391 421.188263 0.034431 422.158752 0.047307 422.205048 0.092243 423.190491 0.042181 423.219391 0.042286 424.182739 0.055205 424.217285 0.038113 425.162048 0.036612 425.208588 0.054388 426.156769 0.038141 426.207947 0.043815 430.187256 0.042089 431.200684 0.052004 432.190552 0.069785 433.208405 0.075898 434.203613 0.090232 435.222595 0.030963 436.194519 0.051169 437.17923 0.070883 437.213837 0.030494 438.204407 0.093408 439.224304 0.046459 440.233368 0.031555 441.169434 0.061756 442.180817 0.049785 443.19928 0.039158 444.186554 0.042859 445.186249 0.042527 446.171783 0.031401 447.228241 0.033952 448.204071 0.039242 449.181824 0.052674 450.186249 0.054422 450.245911 0.030999 451.184265 0.036081 451.208099 0.095682 452.211823 0.071093 453.23761 0.048131 454.209442 0.061088 454.248291 0.03086 455.191071 0.068569 455.240997 0.030016 456.211823 0.038755 457.203949 0.04078 459.20163 0.031387 460.213013 0.04609 462.210876 0.039161 463.192596 0.034781 464.200958 0.065259 464.236359 0.040644 465.23349 0.061445 466.211761 0.085938 467.224548 0.091905 468.198395 0.059535 469.205017 0.040784 470.217957 0.124582 475.194489 0.029721 476.203369 0.057411 477.217987 0.044232 478.171112 0.028735 478.208832 0.02939 479.202576 0.052809 480.196045 0.03607 480.224457 0.049392 481.188385 0.035136 481.22467 0.120153 482.220123 0.065794 483.224152 0.04344 485.225098 0.043012 486.235931 0.063541 487.208466 0.052622 489.242218 0.030234 492.252502 0.033413 493.229065 0.04956 494.237305 0.077413 495.240448 0.168871 495.303467 0.029683 496.238739 0.049946 496.260376 0.046434 497.197784 0.032979 497.25766 0.049105 498.247559 0.094083 499.214844 0.028838 500.18515 0.029281 500.251404 0.043964 501.207428 0.054047 502.251892 0.041747 503.247253 0.037533 507.224792 0.041492 508.256897 0.134269 509.257843 0.184155 510.216003 0.086111 510.260529 0.095765 511.210999 0.041912 511.235229 0.084353 512.238586 0.038575 512.260803 0.053993 513.249756 0.03732 514.258301 0.031227 519.250916 0.033399 520.210083 0.042179 520.252625 0.031607 521.256958 0.035279 522.271423 0.11286 523.217407 0.04801 523.27655 0.088693 524.24762 0.065363 525.264771 0.035562 526.265198 0.145586 527.216187 0.049257 527.276489 0.114932 528.277222 0.062886 529.239563 0.048837 533.265808 0.029358 535.212646 0.040306 535.266296 0.053082 536.289856 0.041248 538.236084 0.036651 538.275085 0.074321 539.276306 0.100484 540.272095 0.13111 541.274536 0.028544 541.294922 0.107601 542.298706 0.065704 545.248718 0.054384 546.25061 0.059511 547.250122 0.049444 549.250732 0.031323 549.278809 0.030597 552.271057 0.03971 553.273193 0.089038 554.2995 0.144934 555.292114 0.185069 556.259155 0.032608 556.294312 0.037728 556.317322 0.054272 559.269104 0.07121 560.28241 0.0723 561.292114 0.029343 563.258179 0.053088 566.306885 0.029548 567.268799 0.045069 567.297363 0.05817 568.303284 0.099341 569.31543 0.122934 570.265198 0.052477 570.312866 0.064232 572.269409 0.053402 573.27478 0.058741 574.292175 0.048765 575.302673 0.034861 577.314026 0.04483 579.293701 0.045315 580.273804 0.0327 585.283997 0.121894 586.288635 0.055738 587.303589 0.077644 588.288818 0.031497 588.335205 0.038275 590.307739 0.044221 591.304138 0.046553 592.315674 0.062641 598.281616 0.055125 599.298523 0.063297 600.295593 0.057037 601.293213 0.077334 601.315063 0.100985 602.272705 0.029593 602.303894 0.057615 603.272949 0.028132 604.288147 0.052595 605.308716 0.080668 606.304932 0.060447 607.334106 0.029262 609.29248 0.037026 613.307983 0.03686 614.308167 0.071204 615.332458 0.038233 618.315369 0.045026 619.331238 0.042481 620.294556 0.047176 621.305115 0.03273 622.314453 0.061032 629.311523 0.031351 630.318848 0.035175 631.326965 0.033497 632.328491 0.092881 633.34137 0.089675 634.345215 0.035181 635.293701 0.033128 636.334229 0.028998 637.310791 0.028433 645.308594 0.043867 646.326843 0.074083 647.3302 0.071938 658.335144 0.056648 660.35199 0.042235 661.353333 0.101794 662.342773 0.197032 663.345276 0.047002 664.344421 0.059636 665.338989 0.057928 666.351562 0.049152 674.34314 0.060554 675.359375 0.088305 676.390503 0.094246 677.382263 0.073379 689.364197 0.049357 690.372009 0.112874 691.35907 0.078305 692.364258 0.100731 693.373901 0.190276 694.362732 0.127283 695.374451 0.031089 703.365845 0.061368 704.38446 0.17478 705.355652 0.058238 705.383179 0.046922 706.385315 0.0605 707.386169 0.130776 708.383545 0.308586 709.379028 0.101358 710.385315 0.038674 720.369263 0.041773 721.364746 0.028847 721.397522 0.116541 734.414062 0.028597 735.410889 0.201501 736.411438 1.0 737.414978 0.414444 738.416199 0.158523 739.420166 0.043241 END IONS BEGIN IONS TITLE=CCMSLIB00012474705 PEPMASS=411.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Didehydroreserpiline-perchlorate [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC1=C2CN3CCC4C5=CC(OC)=C(OC)C=C5N=C4[C@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C23H26N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11,13-14,19H,5-7,10H2,1-4H3/t13?,14-,19+/m0/s1 INCHIAUX=ZJLIQOSKIYPHGW-XODGURCBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474705 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474705 SCANS=146 146.059875 0.044002 153.055389 0.030119 158.059784 0.031723 159.067825 0.037569 160.075714 0.213641 160.083862 0.035398 167.073013 0.025003 170.06012 0.044588 171.067429 0.024858 172.07576 0.084476 173.08342 0.043366 174.091232 0.069894 182.05957 0.042756 183.054916 0.05606 183.067062 0.034898 184.075653 0.101936 184.099274 0.042299 185.070618 0.103615 185.082916 0.038152 186.054535 0.029294 186.091431 0.07677 188.070374 0.082902 190.08609 0.036083 195.091034 0.024913 196.075272 0.056296 196.099716 0.120137 197.083145 0.092181 198.078598 0.173948 199.05014 0.029647 199.086441 0.044919 200.070389 0.079639 201.078262 0.055585 202.08609 0.360933 202.095428 0.183993 204.11113 0.024997 208.075256 0.026325 211.086166 0.05865 212.070267 0.095165 212.094757 0.109698 212.106735 0.034234 213.065659 0.054509 213.077957 0.059049 213.102051 0.823201 213.111389 0.133925 213.136154 0.040236 214.073547 0.090363 214.085373 0.094457 215.081436 0.034803 216.101715 0.185345 216.11087 0.038261 217.109589 0.211401 217.118896 0.040991 222.078598 0.028838 223.086365 0.078463 224.094147 0.069757 225.102112 0.250385 225.111374 0.052805 227.081421 0.069517 228.101822 0.186903 228.110947 0.03171 229.097153 0.273737 229.108017 0.065684 230.116943 0.025871 234.078156 0.039419 235.086197 0.078634 236.094299 0.036053 237.102188 0.075703 238.073395 0.042191 238.109848 0.161942 238.119949 0.026829 239.081711 0.044677 240.101639 0.037338 241.097153 1.0 241.106888 0.125299 241.132034 0.073649 242.116318 0.061193 243.112015 0.04684 244.120636 0.075282 248.131088 0.039139 249.065201 0.051678 250.073608 0.035515 250.109924 0.079444 251.081085 0.131461 251.091354 0.032996 251.117416 0.024597 252.08934 0.187426 253.097046 0.669671 253.106689 0.111168 253.133347 0.054662 255.112442 0.064877 257.128265 0.642234 257.138702 0.118846 257.164551 0.036479 263.082062 0.054177 263.117767 0.036785 264.088989 0.101016 264.1008 0.025645 264.125519 0.048554 265.097137 0.295963 265.107239 0.040077 265.133667 0.320942 265.144348 0.045328 266.068207 0.036835 267.076202 0.040332 267.112274 0.104957 268.120575 0.114238 268.130219 0.025324 269.128296 0.715878 269.138367 0.106622 269.165558 0.042264 279.076172 0.345519 279.086487 0.062003 279.112579 0.297196 279.123047 0.026219 280.083618 0.129535 280.095184 0.02549 281.09198 0.934791 281.128296 0.292262 291.113007 0.064135 293.091858 0.080383 293.128448 0.742572 293.139221 0.104962 293.162354 0.034027 294.100128 0.031914 295.070892 0.027722 295.107635 0.948749 295.144775 0.093244 296.126709 0.026466 297.123199 0.099462 307.071045 0.133319 307.083801 0.030343 307.107605 0.035941 307.143768 0.094579 309.086823 0.74098 309.098877 0.107569 309.123413 0.111775 309.159698 0.340075 309.170746 0.072108 313.117859 0.042265 323.102448 0.425256 323.114105 0.068855 325.11795 0.296547 325.129913 0.056591 327.13327 0.051919 335.138184 0.104075 339.133301 0.185973 339.145691 0.036981 351.170441 0.032875 363.134247 0.05619 367.164886 0.125667 367.177124 0.030481 395.159973 0.324435 411.190216 0.0425 END IONS BEGIN IONS TITLE=CCMSLIB00012474706 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Dihydro-corynantheial [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@H](C1)[C@@H](CC=O)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3/t13-,14-,18-/m0/s1 INCHIAUX=DSEOMGZLHGEUMX-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474706 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474706 SCANS=147 103.053741 0.029177 110.096519 0.061292 115.054207 0.202152 117.069954 0.278529 117.077072 0.038222 127.054169 0.183616 127.062019 0.026553 128.049438 0.040697 130.065018 0.06092 142.064529 0.0285 143.072983 0.289736 143.081024 0.051149 144.080765 1.0 144.088654 0.137447 144.104477 0.04667 156.080383 0.029328 167.073685 0.03397 168.080627 0.04621 180.080811 0.027252 193.089233 0.025059 206.096359 0.036845 END IONS BEGIN IONS TITLE=CCMSLIB00012474707 PEPMASS=299.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Dihydrocorynantheol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=OCC[C@@H]1[C@@H](CC)CN2[C@@](C3=C(CC2)C4=C(N3)C=CC=C4)([H])C1 INCHI=InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14-,18-/m0/s1 INCHIAUX=KBMIVGVAJKVWBU-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474707 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474707 SCANS=148 103.054016 0.030402 110.096344 0.030867 115.054161 0.242975 115.061302 0.025882 117.069824 0.301374 117.076859 0.041984 127.054306 0.180429 127.061501 0.029184 128.049515 0.046305 130.06514 0.051442 143.073074 0.314672 143.080353 0.040236 144.08107 1.0 144.097031 0.052027 144.108765 0.067526 168.080688 0.031279 END IONS BEGIN IONS TITLE=CCMSLIB00012474708 PEPMASS=401.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Dippinine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C([C@@]1([C@@]([C@](C2)([H])[C@@](C)([H])O)([H])NCC3)C4=C3C(C=C5)=C(C=C5OC)N4[C@H]([C@@]2([H])C1)O)OC INCHI=InChI=1S/C22H28N2O5/c1-11(25)16-8-12-10-22(21(27)29-3)18(16)23-7-6-15-14-5-4-13(28-2)9-17(14)24(19(15)22)20(12)26/h4-5,9,11-12,16,18,20,23,25-26H,6-8,10H2,1-3H3/t11-,12+,16-,18-,20-,22-/m0/s1 INCHIAUX=QKYXTXFMWJYJDW-RTPMJWSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474708 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474708 SCANS=149 105.033386 0.038565 105.069763 0.180615 105.074478 0.034053 107.049484 0.042659 108.080605 0.049938 109.06443 0.044425 112.075073 0.050566 118.065132 0.033607 120.080238 0.042212 121.064835 0.079332 130.065933 0.042742 131.072159 0.099144 133.06517 0.041335 135.044174 0.059102 135.080551 0.039399 142.064392 0.035269 143.072525 0.066165 146.060593 0.22193 146.069489 0.040815 147.067429 0.158714 147.076187 0.04423 148.076263 0.038446 155.073517 0.043998 158.060699 0.11722 159.068283 0.149419 159.079529 0.036766 160.075363 0.427158 160.083313 0.074905 161.083527 0.649353 161.093033 0.118779 162.091385 0.309447 162.099762 0.079791 167.073074 0.043949 170.059662 0.041 172.074677 0.078755 173.08342 0.289693 173.092575 0.052488 174.091293 1.0 174.100449 0.1897 174.112595 0.038615 174.122604 0.037963 180.080978 0.04329 181.090073 0.036534 183.067505 0.11127 184.075775 0.136786 184.085114 0.033738 185.083969 0.057103 186.091385 0.416996 186.100296 0.080622 188.070541 0.058675 188.106995 0.096513 189.101761 0.062891 190.085663 0.051886 196.075485 0.186701 196.084229 0.046272 197.083252 0.131924 198.091248 0.495331 198.102402 0.072351 199.09877 0.121618 199.107574 0.034288 200.070511 0.170668 200.106903 0.145691 201.101868 0.086942 202.085052 0.079941 205.087006 0.040393 207.103867 0.033659 208.076706 0.058972 209.084076 0.120898 210.090805 0.511338 210.099838 0.069548 211.099258 0.27143 211.10881 0.083686 212.069427 0.054006 212.10733 0.542984 213.077988 0.049643 213.113297 0.055183 214.086639 0.106314 214.121613 0.041067 219.067657 0.040897 219.103195 0.069695 220.074783 0.040012 220.113098 0.035407 221.083572 0.069938 222.091293 0.168945 223.099579 0.190102 223.109619 0.051042 224.069611 0.069645 224.107193 0.60313 224.117264 0.094618 226.085983 0.22501 226.10939 0.034513 226.123123 0.135586 227.117874 0.181433 227.127487 0.057267 232.095978 0.04698 233.082993 0.038739 234.091553 0.284029 235.098434 0.109399 236.107101 0.435391 236.118317 0.079257 236.130096 0.036429 237.114258 0.169367 238.085831 0.176955 238.122208 0.238806 238.130661 0.048319 238.134628 0.043226 239.094421 0.111699 240.101822 0.142445 240.138718 0.097546 246.090973 0.068683 247.099014 0.090953 248.107254 0.170923 248.116699 0.045802 249.113724 0.082849 250.086105 0.098715 250.110413 0.092946 250.122375 0.36505 250.133148 0.084717 251.093796 0.041482 251.117432 0.203992 251.129089 0.208413 251.140945 0.051061 252.102875 0.11373 252.13855 0.297618 253.096817 0.049477 253.109375 0.03369 253.144989 0.046041 254.080887 0.133329 254.118195 0.047156 256.09671 0.039537 260.106537 0.039483 261.115082 0.060688 262.086853 0.055105 262.12323 0.226198 262.134338 0.045407 263.131714 0.088989 264.102844 0.101653 264.137299 0.072825 265.108978 0.049826 265.133057 0.098391 265.146973 0.071772 266.08255 0.049005 266.117371 0.098853 266.142303 0.036971 266.153839 0.094612 267.088654 0.078415 268.096649 0.10888 268.133514 0.118595 269.104462 0.099166 271.118622 0.039408 276.138367 0.25519 276.146606 0.048769 278.117462 0.182692 278.153381 0.094602 278.160492 0.04418 279.124023 0.081466 279.148743 0.097672 280.095551 0.056357 280.132782 0.161209 280.144592 0.044164 281.103546 0.05874 281.140656 0.088091 282.113068 0.275819 282.121368 0.095629 282.148376 0.036116 284.128448 0.051458 292.095978 0.044686 292.133698 0.063746 294.148987 0.212574 294.157471 0.057116 295.120148 0.034713 295.156982 0.093076 296.129669 0.08292 296.164032 0.484148 296.175354 0.114085 304.132935 0.048757 305.165039 0.034574 306.148987 0.102673 307.144867 0.043185 308.126465 0.043082 309.159515 0.249164 309.170227 0.066344 310.14325 0.105142 312.157959 0.067899 322.143494 0.107509 323.175323 0.393309 323.186371 0.070455 326.174042 0.04625 336.160339 0.045666 339.170074 0.045653 340.152008 0.054795 354.170532 0.473586 354.184174 0.096479 383.196411 0.036175 END IONS BEGIN IONS TITLE=CCMSLIB00012474709 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Dregamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1C(C2C(OC)=O)CC3=C(C(CC2[C@H](CC)C1)=O)NC4=C3C=CC=C4 INCHI=InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1 INCHIAUX=FFVRRQMGGGTQRH-YWKPPDPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474709 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474709 SCANS=150 103.055084 0.117903 105.070122 0.048223 106.066849 0.039724 107.074142 0.064216 108.080948 0.058653 109.066978 0.032316 110.061195 0.099596 110.094017 0.049513 115.05513 0.095528 116.05455 0.041287 117.063324 0.111088 118.066185 0.064359 119.085426 0.043652 120.081879 0.093153 121.087082 0.029089 122.097282 0.260432 123.098824 0.043135 124.076324 0.030787 124.110336 0.029353 127.055077 0.071591 128.056778 0.123765 129.069641 0.102394 130.066483 1.0 131.070068 0.123583 132.078323 0.025592 136.077042 0.064473 138.055771 0.02867 138.092377 0.590599 139.055542 0.065953 139.095535 0.059111 140.055923 0.028667 140.107925 0.137063 141.068817 0.024921 142.067795 0.02854 143.074966 0.057613 144.04541 0.043879 144.080795 0.135252 145.072525 0.034135 148.078888 0.031167 150.092545 0.109618 152.066971 0.096682 153.069046 0.048276 154.066696 0.243241 155.072952 0.077856 156.081665 0.117572 157.086487 0.02601 158.063431 0.046555 164.107407 0.061266 165.074127 0.166212 166.070267 0.211328 166.086029 0.029138 167.074921 0.487151 168.082855 0.237353 168.098785 0.103079 169.087646 0.048919 172.078506 0.058551 178.08342 0.137354 179.080048 0.073493 180.084137 0.440116 180.099747 0.155234 181.088608 0.110497 181.09877 0.033932 182.098389 0.07055 182.116516 0.161461 183.075653 0.044211 183.096558 0.024954 184.078262 0.091294 190.069473 0.024734 191.075302 0.190464 192.08287 0.2561 193.090256 0.476333 194.080002 0.090878 194.093781 0.171343 195.097275 0.032432 196.080017 0.146175 197.085632 0.026884 204.083023 0.366533 205.089462 0.238839 206.097641 0.21569 207.102631 0.093242 208.096741 0.047945 208.111938 0.147956 209.098175 0.028763 210.095169 0.062183 216.082993 0.035749 217.090668 0.152837 218.097733 0.177496 219.104401 0.119359 220.097092 0.256328 221.10318 0.092661 222.122177 0.091778 226.088852 0.039573 230.098267 0.056806 231.104065 0.045866 232.107544 0.057705 233.093658 0.063652 234.106155 0.037643 234.128616 0.112001 235.103973 0.031704 235.120453 0.034027 236.084518 0.028631 236.140549 0.029653 237.084717 0.033937 238.120422 0.059172 244.113174 0.051709 245.117584 0.028201 246.098709 0.028295 246.125473 0.025836 247.106903 0.056832 248.110641 0.107552 249.115814 0.042947 250.124985 0.144989 251.12561 0.042096 252.105881 0.145623 253.11026 0.027563 262.124908 0.128607 263.129272 0.031728 264.140381 0.072909 275.120575 0.037971 280.137939 0.024771 281.167114 0.089459 290.120422 0.035418 292.135315 0.025665 305.167145 0.024819 END IONS BEGIN IONS TITLE=CCMSLIB00012474710 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Eburnamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]1(C[C@H](O)N2C3=CC=CC=C43)CCCN5CCC4=C2[C@]15[H] INCHI=InChI=1S/C19H24N2O/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/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m0/s1 INCHIAUX=HONLKDDLTAZVQV-UHOSZYNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474710 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474710 SCANS=151 103.054337 0.033538 105.069756 0.031367 107.085762 0.035874 110.095924 0.051166 111.08075 0.028589 112.111961 0.058477 115.053703 0.025224 117.069626 0.054044 118.065338 0.031216 127.054298 0.054695 129.069672 0.030984 130.065292 0.091544 131.07283 0.033354 132.080948 0.027945 143.073166 0.110153 144.080841 0.366424 144.088852 0.064987 154.065384 0.031622 156.080734 0.053702 158.097092 0.027799 167.073502 0.058317 168.081131 0.077576 170.097107 0.043911 180.080963 0.268149 180.090164 0.047162 181.08873 0.161367 181.09816 0.025608 182.096527 0.078367 191.07251 0.028901 192.081024 0.111702 193.088562 0.387889 193.097916 0.081079 194.096283 0.308077 194.105408 0.049904 195.104218 0.168931 195.113129 0.03898 196.112259 0.04372 204.080643 0.079214 205.088486 0.084984 206.096588 1.0 206.105438 0.154853 206.129272 0.054011 207.104279 0.509314 207.11319 0.08439 207.132263 0.024741 208.112274 0.682319 208.120972 0.098887 208.140549 0.036128 209.12854 0.02705 210.127655 0.096763 217.088608 0.03134 218.096451 0.091565 219.103745 0.065405 220.112228 0.585928 220.122025 0.099161 220.141113 0.028547 221.119995 0.204833 221.130066 0.037095 222.127701 0.32557 222.137115 0.084609 223.123749 0.072018 232.112213 0.12463 234.127914 0.21431 234.136658 0.043599 236.1436 0.194264 236.153168 0.035911 249.13829 0.085713 END IONS BEGIN IONS TITLE=CCMSLIB00012474711 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Echitamidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12C(C(OC)=O)=C3NC4=CC=CC=C4[C@]35[C@@H](N(C[C@@]2([H])[C@@H](O)C)CC5)C1 INCHI=InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1 INCHIAUX=DWLJVOJBWLYMJO-AXRAJECPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474711 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474711 SCANS=152 139.054642 0.028887 154.065872 0.041369 166.066269 0.074051 167.073441 0.190828 168.080414 0.217181 169.083694 0.046359 179.073135 0.026025 180.081253 0.152033 181.083359 0.082997 182.092148 0.056219 183.092651 0.098295 184.098923 0.068544 191.07373 0.043637 192.08075 0.072114 193.086304 0.061793 194.092789 0.08917 195.09404 0.068763 196.100418 0.139462 197.104233 0.030505 204.081345 0.032126 205.084106 0.030825 206.089432 0.073481 207.092896 0.148759 208.096603 0.098897 209.099564 0.042573 220.095963 0.036999 221.10759 0.046466 222.107513 0.029698 223.122589 0.083336 224.126236 0.026232 235.094116 0.032301 236.09848 0.02639 251.118942 0.113825 252.124435 0.030438 323.176331 1.0 323.333008 0.047807 324.180145 0.331823 325.182129 0.045384 END IONS BEGIN IONS TITLE=CCMSLIB00012474712 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Echitamine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@H]1C[C@H]2C(C=C)C[N@+]3(C)[C@]([C@@]4(C2(CO)C(OC)=O)CC3)1NC5=C4C=CC=C5 INCHI=InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,14,16,18,23,25-26H,1,9-13H2,2-3H3/q+1/t14?,16-,18-,20?,21-,22-,24+/m0/s1 INCHIAUX=ZIFHIMARMSIXMN-DGCIPFFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474712 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474712 SCANS=153 103.051262 0.042585 105.066689 0.055371 106.064453 0.026193 108.077713 0.043443 109.063744 0.043682 110.093307 0.101289 111.09877 0.038588 115.051254 0.080079 116.052399 0.027705 117.058403 0.055054 118.06192 0.027556 120.077393 0.026436 121.083939 0.030099 122.092796 0.041865 127.050697 0.03826 128.053558 0.071448 129.065598 0.09182 130.062119 0.373865 131.067444 0.0684 132.076279 0.03693 134.092819 0.090681 136.108612 0.098046 139.051086 0.119032 140.050537 0.04847 141.062485 0.025247 142.062424 0.046716 143.069824 0.071395 144.077103 0.202053 145.079803 0.034691 146.09201 0.029883 148.108063 0.04817 151.051361 0.026597 152.058502 0.073376 153.063934 0.044283 154.062378 0.144114 155.06813 0.062731 156.077133 0.162705 157.081009 0.040242 158.058472 0.057288 165.066132 0.073823 166.062515 0.449477 167.069641 0.753597 168.076416 0.449627 169.079956 0.095779 170.060211 0.061077 172.076736 0.026277 178.067825 0.075664 179.071884 0.105082 180.077698 1.0 181.083328 0.372712 182.091934 0.211616 183.092636 0.055732 184.07843 0.033214 185.103378 0.038193 189.066483 0.027225 190.064713 0.043754 191.069794 0.381475 192.076767 0.326039 193.084808 0.311854 194.060364 0.202805 194.084152 0.441041 195.060287 0.037321 195.091782 0.138671 196.103317 0.068046 197.105164 0.041544 202.078369 0.03541 203.074142 0.033423 204.077744 0.662001 205.084763 0.723028 206.092255 0.428807 207.099045 0.190359 208.107086 0.258151 209.112137 0.078998 210.105972 0.034975 214.08374 0.029849 216.078064 0.145034 217.085526 0.921417 218.091171 0.425972 219.098236 0.150337 220.108261 0.770312 221.111572 0.234448 222.105423 0.250597 223.108887 0.039717 224.105652 0.037834 226.084122 0.055235 230.09285 0.110339 231.100342 0.131225 232.108643 0.539073 233.110245 0.171448 234.107224 0.034544 234.120575 0.053206 235.103516 0.029932 236.108612 0.0942 238.087433 0.09395 239.090637 0.024712 241.087433 0.03994 242.092636 0.047285 243.100037 0.054908 244.105881 0.034859 246.121902 0.087048 247.126266 0.025418 248.105453 0.245374 249.110672 0.069902 250.119598 0.240344 251.123123 0.059325 252.128387 0.035195 254.114746 0.038007 256.110077 0.040173 258.124359 0.07674 259.12558 0.034359 260.104889 0.12747 261.112152 0.040079 264.136261 0.028141 266.11496 0.113479 267.117615 0.031502 268.129242 0.099399 269.132904 0.027883 274.1203 0.036979 278.115723 0.069602 279.121399 0.024698 280.13031 0.129366 281.13327 0.03399 292.13028 0.072574 307.175964 0.027294 310.141113 0.188274 311.144653 0.056411 349.187836 0.02655 367.198364 0.046543 385.210358 0.400009 386.213593 0.14765 387.215729 0.026479 END IONS BEGIN IONS TITLE=CCMSLIB00012474713 PEPMASS=247.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ellipticine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC1=C2C=CN=CC2=C(C)C3=C1NC4=CC=CC=C43 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474713 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474713 SCANS=154 203.072739 0.02922 204.080643 0.286063 204.090195 0.040457 229.07579 0.029306 230.083679 0.044228 231.091721 1.0 231.100784 0.109611 231.126862 0.040454 245.107162 0.110402 245.117188 0.029227 END IONS BEGIN IONS TITLE=CCMSLIB00012474714 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=3-epiantirhine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=OC[C@H](C=C)[C@]1([H])C[C@@]2([H])N(CC1)CCC3=C2NC4=CC=CC=C43 INCHI=InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18+/m0/s1 INCHIAUX=RYMNVEAAYOFGCI-SUNYJGFJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474714 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474714 SCANS=155 102.045029 0.026773 103.053276 0.027111 115.052948 0.207378 115.058929 0.054908 115.062363 0.038397 116.049149 0.032487 117.057137 0.086348 117.069176 0.248008 117.077408 0.059629 117.085098 0.027332 118.064644 0.054567 120.081543 0.039029 127.054161 0.178948 127.063629 0.039504 128.049118 0.045578 128.061813 0.028989 130.065277 0.076732 131.072189 0.026038 143.072525 0.412764 143.081863 0.08954 143.089447 0.032879 143.097412 0.025882 144.080933 1.0 144.086502 0.228501 144.10051 0.045038 144.109436 0.04683 154.062805 0.025755 155.073395 0.024973 156.081085 0.044189 158.098129 0.029385 167.072205 0.054139 168.080627 0.054193 180.081421 0.054217 181.086655 0.043066 182.086273 0.028293 182.095566 0.030489 193.087006 0.03355 194.094879 0.044933 194.099258 0.042414 206.096252 0.032976 969.655212 0.026453 1156.568726 0.029037 1229.577759 0.025932 1692.468506 0.029172 2398.030762 0.042026 2639.779297 0.037014 2926.667725 0.030698 END IONS BEGIN IONS TITLE=CCMSLIB00012474715 PEPMASS=655.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Epicatechocorynantheidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@@H]1[C@@]([C@]2([H])OC3=C1C4=C(C[C@@H](O)[C@@H](C5=CC(O)=C(O)C=C5)O4)C(O)=C3)([H])[C@@H](/C(C(OC)=O)=C\OC)C[C@@](N2CC6)([H])C7=C6C8=CC=CC=C8N7 INCHI=InChI=1S/C37H38N2O9/c1-17-31-21(23(16-45-2)37(44)46-3)13-25-33-20(19-6-4-5-7-24(19)38-33)10-11-39(25)36(31)47-30-15-27(41)22-14-29(43)34(48-35(22)32(17)30)18-8-9-26(40)28(42)12-18/h4-9,12,15-17,21,25,29,31,34,36,38,40-43H,10-11,13-14H2,1-3H3/b23-16+/t17-,21-,25+,29-,31+,34-,36+/m1/s1 INCHIAUX=DMTIGERKTROHBA-QDJISBFISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474715 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474715 SCANS=156 123.04406 0.383968 138.055389 0.129387 144.080566 0.675655 147.044464 0.157562 165.054596 0.993936 170.09552 0.30841 171.091736 0.231983 197.106369 0.271381 223.121933 0.089682 225.054626 0.780345 226.066513 0.099069 227.069748 0.072101 253.0495 0.782737 257.080505 0.211749 273.075928 0.071965 285.075134 0.602529 317.101807 0.885149 339.170441 0.981107 365.185333 0.172527 437.122528 0.113133 469.148834 0.474483 655.26532 1.0 656.266907 0.103366 END IONS BEGIN IONS TITLE=CCMSLIB00012474716 PEPMASS=657.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Epicatechocorynantheine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CO/C=C([C@@H](C[C@]12[H])[C@H]([C@@H](N1CCC3=C2NC4=CC=CC=C34)C(C(O[C@@H]5C(C=C6)=CC(O)=C6O)=C(C(O)=C7)C[C@H]5O)=C7O)CC)/C(OC)=O INCHI=InChI=1S/C37H40N2O9/c1-4-19-22(24(17-46-2)37(45)47-3)14-26-33-21(20-7-5-6-8-25(20)38-33)11-12-39(26)34(19)32-30(43)16-28(41)23-15-31(44)35(48-36(23)32)18-9-10-27(40)29(42)13-18/h5-10,13,16-17,19,22,26,31,34-35,38,40-44H,4,11-12,14-15H2,1-3H3/b24-17+/t19-,22+,26+,31-,34-,35-/m1/s1 INCHIAUX=QMUSFULTCSAQJC-PVMCJLLXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474716 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474716 SCANS=157 123.043785 0.189674 139.037964 0.108431 144.079544 0.110699 147.043533 0.094646 151.038391 1.0 171.090881 0.313398 185.10611 0.233894 303.084503 0.447396 505.229156 0.102023 657.276001 0.633925 END IONS BEGIN IONS TITLE=CCMSLIB00012474717 PEPMASS=657.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Epicatechocorynantheine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@H]([C@@H]1C2=C(O)C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)O4)=C4C=C2O)[C@@H](/C(C(OC)=O)=C\OC)C[C@@](N1CC5)([H])C6=C5C7=CC=CC=C7N6 INCHI=InChI=1S/C37H40N2O9/c1-4-19-22(24(17-46-2)37(45)47-3)14-26-33-21(20-7-5-6-8-25(20)38-33)11-12-39(26)34(19)32-29(42)16-31-23(35(32)44)15-30(43)36(48-31)18-9-10-27(40)28(41)13-18/h5-10,13,16-17,19,22,26,30,34,36,38,40-44H,4,11-12,14-15H2,1-3H3/b24-17+/t19-,22+,26+,30-,34-,36-/m1/s1 INCHIAUX=MJBJTAXIOVJSHM-KXEIHJRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474717 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474717 SCANS=158 123.044006 0.478455 139.03891 0.237472 144.079865 0.135847 147.043793 0.235395 151.038727 1.0 163.03952 0.095277 165.054855 0.142362 171.091156 0.442579 181.049454 0.116969 185.106689 0.315676 193.051254 0.082318 303.085785 0.893473 505.231537 0.180894 639.266357 0.076904 657.277954 0.934671 658.282043 0.098637 END IONS BEGIN IONS TITLE=CCMSLIB00012474718 PEPMASS=721.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Epivoacorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C\1/CN([C@@H]2CC3=C([C@H](C[C@@H]1C2C(=O)OC)C4=C(C=C5C6=C([C@@]7(C[C@@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@@H](C)O)C(=O)OC)NC5=C4)OC)NC9=CC=CC=C39)C INCHI=InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1 INCHIAUX=UIEKMUULTFWIHX-JXLNMTOASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474718 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474718 SCANS=159 122.096596 0.22172 122.104683 0.037895 130.06546 0.070119 134.096588 0.029546 135.105042 0.027877 136.112274 0.299639 136.119614 0.05484 148.111771 0.042276 156.080765 0.068613 180.102005 0.44322 180.110199 0.057551 182.117493 0.136572 194.059357 0.046429 206.11705 0.03048 220.111893 0.052658 221.119644 0.031216 225.138351 0.043 246.127213 0.045447 248.107727 0.086101 274.123016 0.031627 277.170074 0.085315 279.149902 0.056024 280.133423 0.111421 305.165802 0.072565 306.147888 0.041283 309.160278 0.042597 311.175598 0.236806 311.188385 0.043601 319.180206 0.083187 337.190857 0.077875 347.175385 0.044498 367.201538 0.235792 367.213928 0.045626 379.202484 0.182963 379.214722 0.031111 385.210083 0.026968 392.210541 0.040136 393.217224 0.104609 457.250122 0.031945 508.260498 0.038662 612.319031 0.071672 640.317322 0.054806 643.365906 0.088366 671.358948 0.223094 671.376404 0.05241 672.34314 0.339298 703.385254 0.927114 703.44873 0.045852 721.396179 1.0 721.412903 0.270924 721.452393 0.054275 END IONS BEGIN IONS TITLE=CCMSLIB00012474719 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Eripine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C(C(OC)=O)\[C@@H]1C[C@H]2[C@@]34[C@@](CCN3C)(C5=CC=CC=C5N4C)[C@]1(CO)C(O2)=O INCHI=InChI=1S/C23H28N2O5/c1-5-14(19(27)29-4)16-12-18-23-22(10-11-24(23)2,21(16,13-26)20(28)30-18)15-8-6-7-9-17(15)25(23)3/h5-9,16,18,26H,10-13H2,1-4H3/b14-5+/t16-,18-,21-,22-,23+/m0/s1 INCHIAUX=RTZJWDMYRLLWLR-DKTSJKLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474719 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474719 SCANS=160 103.054253 0.103265 105.070152 0.028291 107.049118 0.07091 109.028641 0.0628 119.04911 0.061108 121.065002 0.429347 121.072258 0.048291 123.043976 0.167976 123.051559 0.029926 131.049774 0.028204 131.072937 0.064897 132.080917 0.041765 133.06485 0.029802 135.04393 0.102065 144.080963 0.377335 144.08873 0.055029 147.044342 0.040772 149.059509 0.097007 156.080582 0.055865 157.088577 0.034455 158.09642 0.090787 167.073212 0.09066 168.081192 0.050563 169.088837 0.053686 170.096619 0.079424 171.091614 0.044825 171.103424 0.027903 172.099747 0.103499 177.055267 0.042429 180.08049 0.048727 181.088669 0.247776 181.096863 0.033697 182.096375 0.259267 182.106018 0.097647 184.076004 0.044761 186.114853 0.052286 194.096405 0.180614 194.10463 0.029132 196.112167 0.135065 197.107574 0.232686 197.11647 0.050394 198.091171 0.024932 199.123322 0.086531 204.08107 0.06052 205.088425 0.129907 205.097549 0.025058 206.096054 0.079554 207.104309 0.103831 208.111954 0.143575 208.121552 0.039203 209.082794 0.037211 210.091522 0.046752 211.123337 0.075923 217.088547 0.306386 217.098434 0.056028 218.096252 0.25555 218.106079 0.042349 219.10437 0.217255 219.115128 0.03057 220.111877 0.228053 220.122238 0.040813 221.083786 0.02628 222.091583 0.024654 222.127899 0.232354 222.138275 0.034136 224.107422 0.091153 231.103928 0.115948 232.112076 1.0 232.14653 0.088005 233.12825 0.033758 234.091568 0.109496 234.127716 0.169912 235.099289 0.103539 236.1064 0.073814 238.086304 0.053789 243.104523 0.024912 244.111618 0.036227 245.120117 0.030077 246.090698 0.029158 246.127869 0.031707 248.106995 0.030964 248.143188 0.087309 249.114243 0.035417 250.122772 0.140652 252.101669 0.055882 258.127808 0.069608 260.106812 0.159525 262.122925 0.043925 276.138245 0.075279 278.117401 0.134239 288.1026 0.030788 292.133179 0.087551 END IONS BEGIN IONS TITLE=CCMSLIB00012474720 PEPMASS=645.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ervafoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12[C@@]34CC(C(OC)=O)=C([C@@]51CC[N@@]3[C@]6([H])[C@@](CC)(O[C@@]78[C@]9(C(C=CC=C%10)=C%10N82)[C@]%11([H])[C@@](CC)([C@H]%12[C@H](O%12)CN%11CC9)C[C@@]67[H])C4)NC%13=C5C=CC=C%13 INCHI=InChI=1S/C40H44N4O4/c1-4-35-19-25-30-37(5-2)21-36-18-22(32(45)46-3)29-38(14-17-43(30)36,23-10-6-8-12-26(23)41-29)34(36)44-27-13-9-7-11-24(27)39(40(25,44)48-37)15-16-42(33(35)39)20-28-31(35)47-28/h6-13,25,28,30-31,33-34,41H,4-5,14-21H2,1-3H3/t25-,28+,30-,31+,33-,34+,35+,36-,37-,38+,39+,40+/m0/s1 INCHIAUX=FQDMJZBDZWLYDU-HSMQPDKSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474720 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474720 SCANS=161 106.064934 0.067117 108.081284 0.180394 109.064255 0.137857 109.086555 0.055936 110.09745 0.048305 112.075401 0.041932 115.051453 0.0776 117.069389 0.033415 118.064484 0.045594 121.089706 0.033842 122.096489 0.091376 124.073517 0.099788 124.108482 0.040183 127.05394 0.215891 128.0522 0.046627 128.061203 0.05135 129.070328 0.034832 130.064957 0.260114 132.079849 0.052826 134.09346 0.080878 136.106842 0.02725 138.091858 0.183923 140.108154 0.042536 141.06662 0.03672 142.063934 0.064206 143.07312 0.043124 144.081802 0.19326 146.095291 0.064102 148.109863 0.035556 150.088058 0.03088 152.05957 0.042818 152.105072 0.02795 153.056381 0.033555 154.064362 1.0 155.065521 0.024974 155.072128 0.080713 156.080215 0.100931 157.081711 0.024544 158.088577 0.03202 158.096008 0.030151 166.061935 0.108405 167.072845 0.416853 168.08139 0.491839 169.079742 0.144439 170.055313 0.044167 170.096207 0.136208 171.1129 0.033612 172.074463 0.085462 172.111557 0.04747 178.063538 0.075273 179.069687 0.070365 180.079193 0.458655 181.080261 0.082718 181.089417 0.081865 182.060379 0.183389 182.079605 0.062745 182.093491 0.205248 183.091568 0.069517 184.075424 0.029212 184.111588 0.055659 186.095734 0.031096 190.066666 0.027466 191.071152 0.061941 192.078018 0.067935 193.083908 0.146324 194.095749 0.151327 195.09346 0.133843 196.076721 0.111122 197.104523 0.057673 204.075195 0.121157 205.073486 0.050602 205.084 0.106046 206.092834 0.428092 207.093689 0.260129 208.103607 0.180074 208.112045 0.046115 209.106186 0.151447 210.113373 0.063296 210.124588 0.033249 211.08255 0.043021 214.086731 0.185694 217.084641 0.097948 218.091248 0.10173 219.092133 0.266959 220.100525 0.099148 221.106232 0.088527 221.114899 0.057304 222.114105 0.076815 222.127655 0.046474 223.121796 0.073291 224.143478 0.033601 231.092911 0.137931 232.103653 0.167191 233.096481 0.085341 233.110336 0.093222 234.102448 0.097287 234.118362 0.049782 235.086151 0.066648 235.120911 0.123824 235.132767 0.026862 236.092438 0.039841 236.136948 0.078238 237.102982 0.046212 241.136856 0.024787 243.098267 0.068986 244.102905 0.068934 244.114471 0.032698 245.106125 0.195548 246.116959 0.116833 247.106033 0.025247 247.121887 0.116033 248.129272 0.082702 249.101166 0.065207 249.124084 0.030337 250.112167 0.030349 251.110352 0.048931 255.097778 0.035799 256.111694 0.044337 257.109253 0.106396 258.109772 0.046257 258.128387 0.032527 259.123962 0.132495 260.129883 0.04848 261.13324 0.127199 262.107483 0.106321 263.116058 0.043673 263.149658 0.043694 264.109955 0.03645 265.132629 0.049234 271.124878 0.096186 272.097656 0.043353 272.13205 0.032646 273.136505 0.176829 274.113037 0.029449 274.140198 0.05457 275.112823 0.041428 275.156006 0.056817 276.152618 0.040264 277.136902 0.032591 283.134186 0.058925 284.132507 0.036016 285.093689 0.029259 285.134216 0.052184 286.129944 0.03605 287.114258 0.052757 287.156372 0.035025 289.130402 0.040023 291.148804 0.051735 292.160767 0.041455 293.171021 0.031276 297.148102 0.027081 298.146301 0.028533 299.151489 0.039773 301.132782 0.084992 304.093231 0.028578 307.182098 0.025998 311.148987 0.02582 315.147217 0.0276 315.202118 0.025325 317.124725 0.032225 319.144775 0.094107 320.123444 0.025152 321.130493 0.026091 323.151398 0.029479 329.161804 0.031892 329.196716 0.025934 356.130707 0.030628 357.132721 0.024738 360.139679 0.069192 383.142303 0.044443 412.185425 0.032328 414.185028 0.025749 416.222534 0.027097 422.164459 0.035209 585.309937 0.026797 613.313721 0.162974 END IONS BEGIN IONS TITLE=CCMSLIB00012474721 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ervatamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN(C1)C[C@@H](CC)[C@]([C@]1(C(OC)=O)C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O INCHI=InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16+,21+/m1/s1 INCHIAUX=METLQVFFFUYXNT-QTPGKHNVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474721 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474721 SCANS=162 103.060143 0.085045 107.080521 0.075093 108.086494 0.048752 109.094048 0.026783 110.066383 0.029576 122.102852 0.326756 124.118538 0.276837 128.062866 0.055746 129.076019 0.058575 130.071762 1.0 130.173386 0.038151 136.118057 0.036431 138.061874 0.030185 138.097244 0.024943 140.113922 0.23564 144.087265 0.094691 150.098801 0.050043 152.113403 0.034787 154.072617 0.045327 156.087814 0.113775 158.067505 0.065803 164.114151 0.026134 167.080658 0.140739 168.092148 0.091931 168.108734 0.139411 172.083038 0.072915 178.130249 0.026921 180.090988 0.06139 182.108566 0.031193 182.124512 0.101366 194.103073 0.027481 196.084793 0.067031 198.156174 0.027721 210.102051 0.054786 224.079849 0.026475 253.178726 0.059661 279.16391 0.075369 281.17395 0.033827 295.190247 0.078338 323.185394 0.056424 355.212189 0.12516 END IONS BEGIN IONS TITLE=CCMSLIB00012474722 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ervitsine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1[C@@](C2=C)([H])C3=C(C(CC2/C(C1)=C\C)=O)NC4=CC=CC=C34 INCHI=InChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14-,19-/m1/s1 INCHIAUX=IIVNFAVESMLIIL-IULYYSJBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474722 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474722 SCANS=163 103.054268 0.100403 115.053947 0.112019 116.055222 0.0359 117.058571 0.092753 118.064743 0.028654 122.096237 0.024753 127.053841 0.075027 128.056244 0.111587 129.067017 0.063314 130.065216 0.497455 131.068512 0.077027 138.091171 0.051759 139.054062 0.084694 140.056427 0.074495 141.063187 0.028723 143.072693 0.025491 144.078979 0.04876 151.054123 0.039974 152.061401 0.076437 153.066742 0.039839 154.065948 0.084749 155.073715 0.033629 156.080276 0.047468 164.060211 0.02907 165.069382 0.09553 166.066269 0.187406 167.073166 1.0 168.077499 0.24643 169.082352 0.030202 172.075684 0.198619 173.07901 0.037854 176.061432 0.043515 177.065094 0.052486 178.071976 0.064761 179.076492 0.05176 180.080765 0.251354 181.086456 0.113876 182.095688 0.123559 183.095825 0.027423 189.069199 0.036596 190.067551 0.063327 191.073624 0.139326 192.080124 0.110982 193.087662 0.071246 194.095428 0.069772 202.073807 0.032018 203.074219 0.06946 204.080933 0.509476 205.086563 0.280924 206.094025 0.160001 207.101471 0.08008 208.104843 0.026971 210.091721 0.742793 211.094925 0.173566 216.080856 0.100546 217.08847 0.304406 218.095062 0.241354 219.101715 0.167238 220.10965 0.173898 221.111404 0.065513 222.124649 0.047832 228.080627 0.026514 230.095352 0.030586 232.101151 0.02878 233.086853 0.073751 234.123886 0.082203 235.123489 0.037276 241.088516 0.027472 242.095123 0.033111 243.102188 0.033831 244.110733 0.03962 247.100418 0.049226 END IONS BEGIN IONS TITLE=CCMSLIB00012474723 PEPMASS=247.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Flavopereirine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CCc1ccc2c3[n-]c4ccccc4c3cc[n+]2c1 INCHI=InChI=1S/C17H14N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-11H,2H2,1H3 INCHIAUX=BAALMEGRQMMBJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474723 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474723 SCANS=164 101.038834 3420.218994 102.046478 2073.658936 115.054001 7218.813965 127.054428 2231.408936 128.049454 27820.130859 128.057312 4352.594238 129.057343 5461.868164 130.064636 2626.24707 140.049576 7930.89502 141.057373 2359.694092 151.054184 6481.162109 152.062042 5764.745117 153.044601 3710.113037 154.064896 5494.766113 155.060181 9187.702148 166.065262 5799.192871 167.060623 5827.583008 167.072098 2438.416016 168.068039 22328.849609 168.077271 3460.012939 176.04953 2173.871094 176.062057 8261.936523 177.057526 2978.599121 177.069794 13398.519531 177.0784 2272.086914 178.06485 9049.797852 179.072815 7826.555176 180.08107 2535.714111 181.075806 7330.477051 182.08371 22187.289062 182.093048 3165.653076 190.065079 10578.169922 191.072632 10143.860352 192.067795 10872.709961 192.078598 2222.162109 193.07608 96081.40625 193.085327 13645.969727 193.104034 3424.988037 202.064957 5111.684082 203.059601 3718.558105 203.072845 36007.019531 203.082382 5196.185059 204.080795 271698.40625 204.089981 34222.140625 204.109528 2824.141113 204.114059 9313.336914 205.076004 116519.5 205.087082 31048.980469 205.109299 5365.728027 206.083771 169533.203125 206.094437 29421.529297 206.116714 6823.891113 214.064743 2172.772949 216.068192 18675.439453 216.078857 4302.602051 217.075897 41507.128906 217.086319 6174.85498 219.091202 2330.346924 229.076126 84758.023438 229.086151 13046.629883 229.110352 2215.433105 230.084015 616029.8125 230.09407 51441.441406 230.104263 27884.519531 230.114548 8184.112793 230.119278 23680.419922 231.09201 1832528.0 231.101807 30401.880859 231.113571 18232.5 231.126907 87498.671875 232.109222 44043.050781 232.134766 15109.620117 245.107407 15627.5 245.118484 2238.165039 247.123535 6735.40918 END IONS BEGIN IONS TITLE=CCMSLIB00012474724 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=C-fluorocurarine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C([H])C1=C2NC3=CC=CC=C3[C@]24[C@@H]5C[C@H]1/C(C[N@+]5(C)CC4)=C\C INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18-,20+,22-/m0/s1 INCHIAUX=ZEMNDQUOMWGCAZ-MZFNONIYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474724 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474724 SCANS=165 103.054039 0.031396 105.069885 0.085305 106.064995 0.034595 108.080734 0.030034 115.054329 0.070114 117.057068 0.057657 117.069992 0.032267 118.065155 0.040272 122.096207 0.029569 127.054001 0.028068 128.04953 0.034331 128.061966 0.050445 129.069824 0.114523 130.065079 0.325373 130.072723 0.039663 132.080856 0.033203 142.065048 0.041122 143.0728 0.096353 144.080612 0.171149 144.088821 0.025617 152.061874 0.061434 154.065002 0.182071 154.073639 0.024717 155.073029 0.087953 156.080719 0.125047 158.096069 0.044762 165.069565 0.039194 166.06517 0.073709 167.072906 0.949229 167.081894 0.115401 167.102676 0.034754 168.080841 0.883047 168.089417 0.119522 168.107285 0.032908 170.059677 0.038906 170.096252 0.05187 178.078064 0.027882 179.073441 0.044775 179.084381 0.028821 180.080795 1.0 180.090164 0.128565 180.108124 0.032949 181.088608 0.225043 181.097717 0.040308 182.096298 0.10649 183.067795 0.151473 183.091599 0.304221 183.10051 0.057133 191.072968 0.173836 191.082779 0.029038 192.080643 0.224597 192.090118 0.041476 193.088562 0.376329 193.09787 0.055491 194.096268 0.524907 194.105392 0.126949 196.075363 0.061163 197.1073 0.053538 204.08078 0.397976 204.091034 0.063109 205.08873 0.425212 205.098587 0.063835 206.096405 0.580188 206.105988 0.079437 207.104034 0.268383 207.113556 0.045214 208.075516 0.052443 208.112061 0.162577 208.120911 0.036985 209.107132 0.058689 216.080627 0.046596 217.088348 0.287603 217.097778 0.041941 218.096573 0.444426 218.106339 0.049546 219.10379 0.094694 220.075821 0.10876 220.111816 0.216233 220.122406 0.03797 221.08316 0.050691 221.107376 0.110914 221.119263 0.126322 222.09111 0.053448 222.127319 0.101303 230.096313 0.118432 231.103973 0.16113 232.111847 0.154601 232.122253 0.057784 234.091812 0.102535 234.127426 0.063087 235.123047 0.073081 236.106857 0.030717 236.143829 0.031976 242.096893 0.027807 245.107437 0.037771 247.123123 0.051329 249.138687 0.056917 259.122742 0.062331 263.154022 0.024928 273.138428 0.039502 END IONS BEGIN IONS TITLE=CCMSLIB00012474725 PEPMASS=367.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissolaevine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@]1(C2=NC=CC3=C2NC4=CC=CC=C34)OC(C(CC)=C1CC(OC)=O)=O INCHI=InChI=1S/C20H18N2O5/c1-3-11-14(10-16(23)26-2)20(25,27-19(11)24)18-17-13(8-9-21-18)12-6-4-5-7-15(12)22-17/h4-9,22,25H,3,10H2,1-2H3/t20-/m0/s1 INCHIAUX=RBLMMGLQKIXPQH-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474725 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474725 SCANS=166 167.061005 0.081406 261.103058 0.36186 262.106781 0.068017 263.117645 0.037636 275.081909 0.02705 289.097809 0.59263 290.101501 0.121342 317.093109 0.134069 318.095886 0.028175 321.124237 0.34762 322.127655 0.078827 323.137695 0.034787 349.118713 1.0 349.284546 0.056988 350.122528 0.243431 351.124603 0.028323 END IONS BEGIN IONS TITLE=CCMSLIB00012474726 PEPMASS=573.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissolosimine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12[C@@]3([H])CO[C@@]([H])(C4[C@H](C5)N6[C@](C[C@@H]4/C(C6)=C\C)([H])C7=C5C8=CC=CC=C8N7)N1C9=C(C=CC=C9)[C@]2%10[C@H]%11C[C@@]3([H])[C@H](CC)CN%11CC%10 INCHI=InChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/b22-4-/t21-,24+,25-,27+,31+,32+,33-,34?,36+,37+,38-/m1/s1 INCHIAUX=CSVWQRLFFUNUND-UFEKRQKTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474726 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474726 SCANS=167 106.060776 0.044017 108.076485 0.089718 110.092384 0.395014 111.095543 0.052096 118.060547 0.03782 122.092529 0.044991 124.107735 0.026741 130.061142 0.152358 131.063232 0.052908 132.075867 0.03999 136.070221 0.032119 136.105301 0.068701 138.121521 0.042128 143.068497 0.03435 144.074951 0.29172 145.0784 0.052332 156.073547 0.056665 158.089508 0.101939 167.067612 0.030879 168.073074 0.076105 169.072128 0.087454 170.088547 0.056741 171.085831 0.045179 172.069992 0.05679 180.073242 0.044442 181.079712 0.039666 182.087555 0.113967 183.094116 0.056129 184.101593 0.031456 194.088776 0.078377 195.093475 0.048249 196.100372 0.049396 198.118835 0.026421 208.104401 0.040164 210.110245 0.037051 220.093521 0.034451 224.138092 0.034069 233.104828 0.026513 234.106201 0.030735 236.133194 0.029181 238.147644 0.038011 247.112961 0.051043 248.120178 0.031097 249.129532 0.213971 250.133072 0.096296 251.144867 0.040955 253.158356 0.027859 275.144104 0.08152 276.14502 0.033461 277.157776 0.035861 281.190338 0.185241 282.193787 0.074842 291.137695 0.064242 292.141479 0.025176 293.152863 0.085142 294.158905 0.031435 309.185089 1.0 310.187225 0.365605 311.189209 0.059285 573.358887 0.897837 574.343262 0.846857 575.345764 0.196542 576.348267 0.043078 END IONS BEGIN IONS TITLE=CCMSLIB00012474727 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissoschizine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\C(/C(C(OC)=O)=C/O)C[C@@](N1CC2)([H])C3=C2C4=CC=CC=C4N3 INCHI=InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12-/t16?,19-/m0/s1 INCHIAUX=WKWHYFHGTWZCLM-JQYFLTKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474727 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474727 SCANS=168 103.053734 0.068909 105.068993 0.053894 106.066422 0.043971 108.080551 0.254344 109.079361 0.035051 115.053978 0.19012 116.057274 0.052017 117.066032 0.211347 118.06707 0.068302 127.054192 0.153883 128.059998 0.280956 129.067688 0.124316 130.065506 0.273695 131.070999 0.072533 132.078568 0.034905 136.075409 0.083624 141.067245 0.027144 142.069138 0.058453 143.076981 0.307238 144.080643 1.0 145.084 0.144223 152.067719 0.09902 153.070389 0.059234 154.065384 0.322934 155.072052 0.313263 156.078568 0.121751 158.095673 0.060493 167.072784 0.177785 168.079758 0.169038 168.091721 0.055585 169.085251 0.089059 170.096527 0.781236 171.098328 0.177076 172.110168 0.080655 180.081406 0.094164 181.086288 0.040749 182.093658 0.036219 191.074295 0.045677 192.08049 0.042568 193.088608 0.043197 194.095703 0.045072 204.081238 0.111985 205.087204 0.066878 206.09462 0.077247 207.100113 0.048153 208.108292 0.031315 216.081161 0.024918 217.088272 0.082124 218.094986 0.083643 219.100967 0.052932 220.108536 0.042389 221.110718 0.031208 222.123352 0.038649 230.096298 0.054732 231.10231 0.045336 232.109009 0.038854 233.108414 0.025603 234.126495 0.026987 251.154312 0.074097 252.156372 0.025292 END IONS BEGIN IONS TITLE=CCMSLIB00012474728 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissoschizol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C/1\CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34 INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1 INCHIAUX=LGJLRIJXTPDFNB-DVOFNPEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474728 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474728 SCANS=169 103.054062 0.038805 105.069595 0.029299 108.081551 0.029998 109.088875 0.024717 115.054031 0.23031 115.061234 0.02644 117.069603 0.351499 117.077301 0.056383 127.054375 0.1783 127.061844 0.031532 128.049377 0.07666 128.061462 0.080127 129.070068 0.150539 129.077469 0.035202 130.065033 0.126743 130.074188 0.033566 131.072418 0.028293 142.066147 0.039035 143.072784 0.337349 143.082138 0.060337 144.080994 1.0 144.088928 0.192974 144.099274 0.043183 144.107803 0.042576 154.064774 0.068629 155.074966 0.042569 156.07962 0.090053 156.083481 0.036592 167.073593 0.086604 168.080292 0.071324 168.086304 0.032383 180.080521 0.071545 180.087601 0.027619 181.087555 0.038148 182.096085 0.032285 193.088364 0.069555 194.095505 0.0887 204.079834 0.040587 205.088135 0.057267 206.096619 0.093345 206.103119 0.036457 208.111359 0.082893 217.085983 0.034487 218.09668 0.03784 220.112915 0.055675 232.111191 0.03866 END IONS BEGIN IONS TITLE=CCMSLIB00012474729 PEPMASS=299.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissoschizoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@H](C1)[C@]2([H])[C@H](CO)[C@]([C@@]34[C@@H](N1CC4)C2)([H])NC5=C3C=CC=C5 INCHI=InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13-,14+,17+,18+,19-/m1/s1 INCHIAUX=FAQGZHFLASTWAV-SZLUKTGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474729 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474729 SCANS=170 103.053986 0.061466 105.069763 0.058897 106.065346 0.257239 107.072365 0.026132 108.080551 0.142253 110.096375 0.831815 111.099663 0.08571 115.054131 0.118946 116.057968 0.041724 117.058395 0.058153 117.063446 0.061514 118.064735 0.072961 120.079987 0.060722 122.095894 0.030093 124.111664 0.047048 127.053688 0.052233 128.057465 0.09338 129.066284 0.054162 130.064926 0.300971 131.071762 0.064587 132.080185 0.08648 138.126968 0.033944 142.065872 0.052339 143.072861 0.206281 144.08017 0.54116 145.085724 0.08514 146.097839 0.028035 150.127747 0.035303 152.061356 0.088148 153.068329 0.045773 154.06633 0.069049 155.073013 0.034029 156.080276 0.128379 157.085693 0.055524 158.094925 0.091655 162.126892 0.086874 165.069489 0.082953 166.069809 0.060386 167.072998 0.365531 168.079651 0.300218 169.085022 0.106251 170.09494 0.073516 171.095764 0.031053 178.075653 0.066848 179.080139 0.067724 180.080597 0.487062 181.086853 0.297112 182.095078 0.273233 183.099579 0.089804 184.11055 0.056978 192.079971 0.071642 193.087936 0.177841 194.095917 0.57586 195.101273 0.231368 196.111176 0.24095 197.114182 0.072028 198.123886 0.027793 200.107391 0.066925 204.079529 0.02924 206.095657 0.081543 206.152908 0.072834 207.102005 0.077422 208.11116 0.129452 209.116104 0.060465 210.125946 0.082961 220.110245 0.03917 221.117569 0.025928 222.125443 0.041676 223.131744 0.03343 224.141876 0.056821 226.157028 0.028559 236.142456 0.056518 238.158264 0.089011 239.161346 0.025303 252.172379 0.027345 256.168304 0.053073 271.181427 0.039659 281.2005 0.070171 282.203094 0.024974 299.211365 1.0 300.214264 0.278581 301.215973 0.034176 END IONS BEGIN IONS TITLE=CCMSLIB00012474730 PEPMASS=633.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Geissospermine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12N([C@]([H])([C@@H]([C@]3([H])/C(CN(CCC4=C5NC6=C4C=CC=C6)[C@@]5([H])C3)=C/C)C(OC)=O)OC7)C8=CC=CC=C8[C@]1(CC9)[C@](N9C[C@]%10(CC)[H])([H])C[C@]%10([H])[C@@]27[H] INCHI=InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5+/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 INCHIAUX=ISDWYSGTYITCHG-QYINTGNWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474730 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474730 SCANS=171 108.082283 0.10293 110.098091 0.50237 111.101341 0.054786 130.066711 0.092714 136.113663 0.052859 144.082718 0.347856 145.086639 0.042741 158.09697 0.066675 170.098541 0.17524 171.097351 0.067282 172.078995 0.091841 172.107758 0.064362 180.085815 0.047558 182.100601 0.093967 183.103577 0.045034 184.11174 0.046044 194.10173 0.05088 196.113358 0.048905 208.113068 0.044696 210.113556 0.068404 222.127121 0.080567 224.145203 0.070281 236.145248 0.038925 238.157394 0.046538 249.141449 0.139064 250.148438 0.058495 251.157898 0.84147 252.160019 0.197019 253.170792 0.043997 281.204742 0.41363 282.207703 0.09753 309.200287 1.0 310.204315 0.224956 311.211975 0.050485 321.163452 0.05734 335.179504 0.067954 353.190918 0.199785 354.193298 0.080222 601.360291 0.096853 602.36145 0.059732 633.386963 0.760932 634.389771 0.373669 635.393066 0.085781 END IONS BEGIN IONS TITLE=CCMSLIB00012474731 PEPMASS=359.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Gelsemicine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1N(OC)C2=C(C=CC(OC)=C2)[C@@]1(CC3N[C@@H]4CC)[C@H]5OCC3[C@H]4C5 INCHI=InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13?,15-,16?,18+,20+/m1/s1 INCHIAUX=RIHQHYIWKHVLRH-ZDWRFUSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474731 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474731 SCANS=172 106.060432 0.047428 108.075912 0.166251 109.074554 0.036851 110.090866 0.081098 117.053368 0.038641 119.032364 0.036603 120.073982 0.029491 122.09053 0.353644 123.093628 0.044151 124.070023 0.139602 124.10096 0.07685 132.039551 0.06657 133.046967 0.051265 136.104218 0.0302 146.055115 0.032474 147.064758 0.032785 148.032501 0.068197 148.064606 0.059671 148.102844 0.035018 150.084488 0.063616 150.114868 0.032617 152.099945 0.61862 152.207901 0.042298 153.105621 0.146016 158.053055 0.156247 159.060059 0.03384 160.06839 0.076 162.047638 0.719197 162.160614 0.048938 163.053528 0.150567 166.114807 0.106454 174.0811 0.03443 175.057144 0.051415 176.062332 0.335001 177.068481 0.106359 188.064224 0.045446 202.077637 0.043566 203.078308 0.038544 214.077637 0.047176 226.079025 0.040432 240.09111 0.029147 245.117203 0.042328 246.123871 0.028101 252.091278 0.038773 271.126526 0.040457 281.116241 0.027107 299.126495 1.0 299.275818 0.070382 300.129303 0.222431 301.133026 0.028615 313.141144 0.074995 328.163483 0.335821 329.167572 0.089054 END IONS BEGIN IONS TITLE=CCMSLIB00012474732 PEPMASS=323.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Gelsemine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]1(OC[C@H]2[C@@H]3[C@]4([H])[C@@](C=C)(CN3C)C2([H])C1)[C@@]4(C5=C(N6)C=CC=C5)C6=O INCHI=InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16-,17-,19+,20-/m1/s1 INCHIAUX=NFYYATWFXNPTRM-INFAKVQNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474732 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474732 SCANS=173 101.037483 0.037609 103.054008 0.138984 104.05085 0.166083 105.069939 0.128288 106.067146 0.065662 107.075424 0.053005 108.080467 0.065314 109.087303 0.043409 115.054024 0.46021 116.06028 0.164039 117.063705 0.072129 117.069717 0.318854 118.066223 0.053098 118.071648 0.063112 119.07972 0.055643 120.079987 0.101641 121.085594 0.034047 122.095612 0.028893 127.053947 0.055922 128.052704 0.246066 129.068085 0.120222 130.065643 0.329406 131.084152 0.29724 132.044159 0.324552 132.081161 0.11823 133.048996 0.03868 134.058975 0.052707 134.09523 0.116644 135.101028 0.046394 139.052444 0.047007 140.052902 0.074304 141.067505 0.047781 142.068375 0.026111 143.073975 0.033321 144.078949 0.090542 146.060852 0.254113 146.091919 0.061554 147.067215 0.033373 147.09906 0.052448 148.110687 0.084383 151.053452 0.138669 152.060669 0.117115 153.067398 0.038092 154.066498 0.06382 158.060211 0.186254 158.091614 0.041915 159.079285 0.134536 160.079498 0.033727 160.11055 0.052401 162.127655 0.054104 165.068527 0.155188 166.066849 0.203811 167.072601 0.477934 168.07756 0.117198 169.083313 0.035604 172.077774 0.033705 177.058502 0.219303 178.065292 0.312268 179.071381 0.083051 180.080673 0.177974 181.084702 0.048353 183.069427 0.052067 184.074539 0.070792 189.068741 0.065798 190.066345 0.127666 190.123032 0.050918 191.075302 0.090948 191.126419 0.034407 192.082214 0.091521 193.088394 0.070231 194.090714 0.041087 195.067856 0.71941 196.074326 0.411192 197.080444 0.062245 201.066101 0.031088 202.069336 0.074796 203.073685 0.19861 204.0793 0.146405 205.085388 0.037977 208.079086 0.162158 209.082397 0.045262 210.090332 0.218963 211.095108 0.04643 214.06163 0.029654 215.076233 0.033671 216.079147 0.12497 217.087631 0.172708 218.096054 0.268196 219.097412 0.072714 220.081909 0.050953 220.101898 0.026023 222.091599 0.05192 228.081711 0.039425 230.095718 0.031849 233.087601 0.025591 236.107239 0.819161 237.11116 0.197187 238.12146 0.191066 239.124908 0.051101 248.105896 0.045437 251.118561 0.025603 262.122101 0.042641 264.135437 0.033044 274.121368 0.034669 293.158142 0.025574 323.175507 1.0 324.178497 0.296984 325.182465 0.035245 327.208099 0.048045 END IONS BEGIN IONS TITLE=CCMSLIB00012474733 PEPMASS=649.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomedine A [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C[C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\C)([H])C[C@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O%11)C%11=C5 INCHI=InChI=1S/C40H49N4O4/c1-4-25-23-42-16-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-17-44(39,24-36)18-15-38(29,39)46)21-32(26)48-40(37)33(42)20-27(25)34(35(45)47-3)43(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,44-/m0/s1 INCHIAUX=HXSUIFJHKMZLGO-GKYHKFLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474733 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474733 SCANS=174 108.080872 661.608521 109.099762 584.617493 110.0961 2191.582031 112.111519 1084.04895 122.096199 1388.748047 124.112038 6728.571777 125.118896 1895.772949 126.127632 1957.02002 135.106018 504.937408 136.112045 1555.915039 137.1194 729.684998 138.127655 4601.224121 139.134735 1339.718994 140.142426 605.733276 150.054626 647.457581 150.127563 1264.639038 152.143509 2525.613037 160.07402 1125.45105 162.055817 2475.772949 164.143158 1031.109009 166.159042 1208.578979 172.076904 1061.802002 174.055176 1537.411011 174.086548 1232.775024 175.063599 569.210693 176.071274 2158.270996 184.075989 1903.767944 186.092133 1600.626953 188.073044 2008.848999 190.08606 797.47821 198.092377 688.556213 200.105606 736.23053 202.089828 508.562012 210.091949 2252.26709 211.099045 1792.35498 212.106598 850.088379 216.103424 559.496887 223.099609 979.854492 224.107361 722.65802 225.113541 542.954529 226.121735 951.881104 227.117538 489.74411 236.108154 546.343323 237.115387 1510.331055 238.123901 1281.936035 239.129868 2056.285889 240.137451 2087.49292 242.126358 598.631409 249.116577 627.898682 252.138474 1273.482056 256.165863 1293.050049 266.153534 1087.286011 270.149902 729.622681 278.152649 512.720398 280.165436 1898.301025 281.174316 589.044678 282.150452 1535.775024 284.165161 2894.716064 297.196289 802.766785 309.19632 30868.25 310.19989 4601.021973 323.17514 642.178284 327.207153 457368.09375 327.368134 10084.05957 328.210388 64831.46875 329.211212 844.468323 631.362122 1052.26001 649.375061 41218.359375 650.377747 13545.959961 END IONS BEGIN IONS TITLE=CCMSLIB00012474734 PEPMASS=665.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomedine A N-oxide [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C[C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\C)([H])C[C@]%10([H])[N+]9([O-])CC6)C=CC=C7)[C@@]8%10O%11)C%11=C5 INCHI=InChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44?/m0/s1 INCHIAUX=NWYINGBEUFKIIL-NSOTUHFVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474734 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474734 SCANS=175 107.080185 650.15918 108.08049 1438.657959 109.099136 1040.366943 110.096176 5951.768066 111.103798 1379.456055 112.111763 1958.531006 120.080421 618.258606 121.095833 680.755798 122.09642 2693.853027 123.108147 615.209412 124.111916 17331.240234 125.118958 3901.470947 126.127266 2913.943115 135.105637 654.476929 136.111404 2422.772949 137.11911 1255.019043 138.127838 13440.519531 139.134338 3156.435059 140.142975 1617.061035 144.08075 762.931519 150.056274 1076.626953 150.127502 1688.084961 152.143295 4149.083008 153.15004 1045.837036 156.080841 772.336426 160.03891 710.047424 160.075378 2137.987061 162.056259 3570.375977 162.123367 620.258728 163.0634 627.421082 164.143219 1758.641968 166.15921 2256.034912 172.076691 1494.244995 173.083664 645.710205 174.05452 2042.78894 174.088486 2167.010986 175.065903 1145.786011 176.071152 3874.340088 184.076294 2592.839111 185.084167 785.100098 186.09111 2568.089111 187.095093 587.816589 188.072647 3401.205078 189.07872 1001.414001 190.086411 1213.062012 198.091599 1395.045044 200.10556 1194.581055 202.088303 1588.140015 208.108566 785.353516 210.091782 3210.312012 211.099503 2749.00708 212.107498 1178.041992 214.087723 945.593994 216.103394 1226.552979 223.100754 1462.629028 224.109207 1166.217041 225.113586 1009.859009 226.121292 1491.302002 227.118866 660.406189 228.116089 702.423828 234.126877 2130.261963 235.129776 964.562622 236.128082 1117.874023 236.140366 608.253906 237.115799 2210.39502 238.122742 2399.931885 239.129578 2925.312988 240.137787 3474.697998 241.123413 860.740417 242.117218 1040.47998 242.1465 824.290283 244.133698 630.728394 249.121796 994.132507 250.123978 1959.102051 251.131393 839.546692 252.139069 1922.53894 254.15004 1042.661987 256.164429 1724.30603 262.128601 1534.906006 263.15271 2058.290039 264.147919 597.805176 266.15329 1779.266968 270.149445 907.883423 278.150818 664.882629 279.152527 704.278076 280.165161 2704.080078 281.172424 1170.656982 282.153351 2209.560059 283.169952 821.338623 284.164764 3977.930908 294.150452 2071.030029 297.196228 2321.437988 299.179993 1327.782959 309.196442 44107.25 310.144562 4224.006836 310.197937 8000.600098 311.210175 1484.090942 321.160339 1633.620972 322.162384 3108.394043 323.165222 587.642273 325.190094 672.947388 326.199219 870.212097 327.207214 584544.875 327.367706 24210.130859 328.211761 106125.0 329.218658 7199.428223 337.154907 822.809021 339.170715 6769.327148 340.174164 1108.991943 343.20163 955.848083 647.358459 2177.60791 648.365356 1272.084961 665.371155 48104.050781 666.373779 15399.669922 END IONS BEGIN IONS TITLE=CCMSLIB00012474735 PEPMASS=633.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomedine B [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@]1(CN(CC2)CCC1)CCC3=C2C4=C(N3)C=C5C(C[C@]6(C7=C(N8[C@H](C(OC)=O)[C@](/C(C9)=C\C)([H])C[C@@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O5)=C4 INCHI=InChI=1S/C40H48N4O3/c1-4-25-23-43-18-15-39-22-26-19-29-27-12-17-42-16-8-13-38(5-2,24-42)14-11-31(27)41-32(29)21-34(26)47-40(39)35(43)20-28(25)36(37(45)46-3)44(40)33-10-7-6-9-30(33)39/h4,6-7,9-10,19,21,28,35-36,41H,5,8,11-18,20,22-24H2,1-3H3/b25-4-/t28-,35-,36+,38-,39-,40-/m1/s1 INCHIAUX=FXNSZAOKKBWFLU-ZFNFFTCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474735 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474735 SCANS=176 105.066208 55.069908 106.063423 56.581242 107.078018 61.151859 107.083359 83.289597 108.078339 220.350296 109.094307 94.007637 110.095154 2660.979004 110.19014 81.115883 111.101067 424.417603 112.110725 588.442627 118.063843 54.278149 119.084198 76.280579 120.079079 152.275894 122.094536 379.373688 123.102379 134.230698 124.110641 1521.501953 125.118004 601.15033 126.126205 1211.292969 127.128929 108.062202 130.063858 102.667 131.069778 78.207733 132.078339 134.669998 134.092651 86.495453 136.110672 460.595093 137.115112 79.202499 138.126465 2892.389893 138.231903 66.015556 139.129593 281.265015 140.14296 166.514801 143.070526 122.7034 144.078369 326.465698 146.061203 56.177731 146.096756 63.227009 148.074829 62.002541 148.107056 61.554729 150.088882 54.324059 150.125671 317.824493 152.141968 681.119019 156.078278 176.869202 157.081284 72.918823 158.058578 147.806702 158.094101 372.614685 159.070953 78.111023 160.074768 349.382294 160.107361 83.007278 161.080078 128.023102 162.091446 65.555992 168.080536 83.70887 170.094818 158.317703 172.075027 957.945312 173.081406 369.037689 174.090958 1111.012939 175.093277 114.463699 176.106125 106.8638 180.098877 131.273499 182.092728 53.013802 183.093491 66.788727 184.074112 210.786499 184.105942 55.321468 185.084976 137.665802 186.090271 2016.395996 186.214645 58.2057 187.09584 357.352386 188.106018 348.966888 198.092331 222.286606 199.09639 89.992188 200.105988 407.33139 202.082382 69.163643 202.116547 129.745193 208.105835 107.145897 210.092575 276.160309 211.097992 238.719498 212.103577 242.583405 213.110657 96.966553 214.120972 128.331802 218.091156 77.035049 219.100388 82.175629 220.110519 86.132271 224.105133 131.982697 225.11351 464.645813 226.121552 362.39621 227.129608 128.742599 228.136063 175.223007 232.109055 140.856293 233.113098 110.378998 234.124985 312.807312 235.130325 89.596024 238.120178 162.746399 239.128433 424.608307 240.136826 438.380615 241.142151 245.220993 242.152328 591.429688 243.15387 101.863998 246.123505 72.184792 247.125488 105.960602 248.128952 64.638237 249.134644 131.871399 250.121689 56.12048 251.128662 170.296295 252.140808 77.235603 253.141525 129.676697 254.1521 490.607391 255.158249 73.042252 261.135284 75.251221 263.153961 562.47168 264.150391 108.802597 265.143677 70.825706 266.149658 181.866592 267.150757 174.194397 268.167786 397.276703 269.167084 80.034187 280.167572 865.168396 281.167847 234.5793 282.177704 446.072906 283.177307 121.345703 291.145111 90.08902 292.138458 71.18541 294.150024 287.185486 295.175018 60.34713 296.186676 71.58252 297.196564 122.0336 307.144989 79.021118 309.194946 1174.578003 310.198761 1306.363037 311.210968 52739.179688 311.367371 391.997894 311.419403 62.228901 312.213989 7889.932129 312.369843 200.360504 312.41861 80.21817 312.598175 72.756302 313.218079 192.725098 321.158905 160.553696 322.163849 168.103104 323.17453 1084.105957 324.177948 223.560699 508.254944 88.666977 545.324036 69.346313 605.345459 88.899872 632.366516 666.500916 633.378967 12684.519531 633.596313 190.877502 633.982483 54.18008 634.382446 4327.479004 634.601868 122.857498 634.791504 71.229057 635.380249 185.980698 END IONS BEGIN IONS TITLE=CCMSLIB00012474736 PEPMASS=663.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomedinone [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@]1(C2)CC[C@]3([C@@]4(O)CC[N@@+]23CCC1)NC5=C4C=C(C([C@]6(C7=C(N8[C@]([H])(C(OC)=O)[C@@](/C(C9)=C\C)([H])C[C@]%10([H])N9CC6)C=CC=C7)[C@@]8%10O%11)=O)C%11=C5 INCHI=InChI=1S/C40H46N4O5/c1-4-24-22-42-16-14-37-27-9-6-7-10-30(27)43-33(35(46)48-3)25(24)20-32(42)40(37,43)49-31-21-29-28(19-26(31)34(37)45)38(47)15-18-44-17-8-11-36(5-2,23-44)12-13-39(38,44)41-29/h4,6-7,9-10,19,21,25,32-33,47H,5,8,11-18,20,22-23H2,1-3H3/p+1/b24-4-/t25-,32-,33-,36+,37-,38+,39-,40+,44-/m0/s1 INCHIAUX=CBBXXVJTZYTTBO-WNCFEGANSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474736 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474736 SCANS=177 107.080902 393.02829 108.077873 564.137024 109.09507 593.483093 110.092857 2926.049072 111.10067 611.273682 112.108734 1140.504028 121.096428 352.529388 122.092567 1328.218018 123.102943 350.365295 124.108383 8182.391113 125.115707 1242.491943 126.123978 1636.05896 136.108307 1718.112061 137.115616 628.485107 138.123886 5986.274902 139.131393 2185.345947 140.139252 1003.609985 142.06105 375.215698 144.040298 415.743011 146.059616 349.335602 148.036148 505.698914 150.123734 1233.255981 152.139679 2034.29895 153.147293 643.275208 160.070862 379.241486 162.051849 1419.839966 162.122742 607.74292 164.140091 1149.352051 166.155411 770.885193 172.03569 348.405212 172.070511 472.602905 174.014297 560.280884 174.051178 2511.370117 176.03096 1350.637939 176.061066 589.916992 186.05217 2325.214111 188.031815 2163.679932 188.062881 951.968506 190.048294 434.087189 196.072662 992.816101 197.079987 889.607178 198.052383 3791.89209 199.05809 463.915192 200.029724 361.253601 200.066391 1763.244995 202.050201 1483.859009 209.081696 474.185211 210.086395 455.300415 211.094437 393.326508 212.069626 888.041382 213.079315 483.109406 214.082962 662.953186 216.091797 357.655792 223.095581 1873.369995 224.097748 758.698303 225.111313 4817.887207 226.114136 1393.603027 227.093719 486.780304 228.09848 521.683716 235.096237 393.600708 237.097794 368.817108 238.117142 909.814392 240.101517 765.619385 251.094772 772.682617 252.099655 458.401611 252.125427 741.869385 253.106781 2053.864014 254.114731 1802.609009 263.092621 399.487701 266.128357 1268.541016 268.130737 1288.234985 270.144135 820.983704 276.121094 382.116608 280.132629 830.442871 284.142395 388.035492 292.130524 506.881104 294.144104 3655.945068 295.166565 858.730225 296.12616 939.356812 298.140717 552.480225 311.171722 1036.743042 313.187775 3742.218018 314.191559 639.629883 323.172028 38618.738281 323.330841 382.395294 324.175018 5315.163086 341.182892 344486.09375 341.346802 4037.197021 342.185913 46599.75 342.34906 369.963409 343.191803 743.105774 645.341492 361.466888 663.352356 46669.171875 664.355286 14318.679688 664.576538 388.488007 665.358582 421.103699 END IONS BEGIN IONS TITLE=CCMSLIB00012474737 PEPMASS=311.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C=C(C1=O)[C@H]2CCN3CC[C@@]1([C@@]3([H])[C@@]42O)C5=CC=CC=C5N[C@H]4C INCHI=InChI=1S/C19H22N2O2/c1-11-13-7-9-21-10-8-18(16(11)22)14-5-3-4-6-15(14)20-12(2)19(13,23)17(18)21/h3-6,12-13,17,20,23H,1,7-10H2,2H3/t12-,13+,17-,18+,19+/m0/s1 INCHIAUX=ARKPYAHTEPBZCS-ZGXYDKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474737 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474737 SCANS=178 103.054459 0.116487 104.049637 0.103933 105.069893 0.086657 106.065163 0.170735 106.072266 0.045367 107.073479 0.048249 108.080437 0.107058 115.053993 0.213195 115.061966 0.047766 116.049286 0.048988 116.061874 0.028765 117.057312 0.227185 117.065102 0.050843 117.069847 0.08542 118.065147 0.281347 118.071602 0.058275 119.085304 0.051939 120.080879 0.151637 120.088509 0.029591 122.060295 0.063503 122.096535 0.051071 127.054573 0.086646 128.049347 0.083886 128.061432 0.125364 128.070312 0.027916 129.069748 0.109067 130.065109 0.689761 130.072388 0.128243 130.082809 0.03032 132.043701 0.030352 132.081131 0.29766 132.087967 0.059116 134.095612 0.050025 136.076385 0.048862 141.06842 0.041402 142.06543 0.103403 142.075165 0.042388 142.079178 0.031677 143.073105 0.29363 143.080704 0.070046 143.086441 0.037461 144.08075 0.674517 144.088501 0.160225 144.096954 0.034324 144.10022 0.032199 144.108093 0.036762 146.060013 0.056028 146.096329 0.099137 148.111404 0.043173 152.061203 0.061331 153.070129 0.028557 154.065231 0.26074 154.072617 0.060141 155.072693 0.096849 155.081802 0.029521 156.080551 0.27318 156.088348 0.054036 157.08931 0.206773 157.098206 0.036463 158.096725 0.174518 158.106216 0.048419 160.075958 0.056448 165.06987 0.13861 165.078171 0.032007 166.06459 0.044244 166.078613 0.036738 167.072876 0.480642 167.082336 0.136315 167.091415 0.038483 167.102631 0.029506 168.080994 0.874262 168.08989 0.213479 168.101318 0.052324 168.107681 0.038528 168.112564 0.041733 169.088486 0.39895 169.097809 0.084105 170.096741 0.512542 171.09021 0.039255 178.064087 0.027911 178.077759 0.064183 179.072601 0.074608 179.085037 0.058862 180.080505 0.498509 180.089447 0.105929 180.1008 0.031242 181.088501 0.485196 181.097198 0.102604 182.096268 0.638523 182.105057 0.129327 182.118668 0.02954 182.127441 0.032224 184.111847 0.529285 186.090958 0.065599 191.072464 0.153257 191.086212 0.043617 192.080658 0.403413 192.089584 0.095858 193.08873 0.677934 193.098206 0.115608 193.111938 0.034769 194.096313 0.682108 194.105423 0.130974 194.118134 0.029893 194.12822 0.030915 195.113129 0.037046 196.075424 0.050572 196.113007 0.104407 197.107346 0.056884 200.106583 0.033508 202.077377 0.030403 203.084793 0.036696 204.080826 0.43358 204.091019 0.106714 205.088608 0.249768 205.09729 0.062381 206.08345 0.119576 206.096146 1.0 206.104767 0.249759 206.118408 0.071002 206.128372 0.05099 207.068024 0.028164 207.091171 0.276925 207.103455 0.523822 207.11377 0.101456 207.126297 0.033389 208.075623 0.082817 208.112061 0.407966 208.121872 0.099249 208.136871 0.028467 209.084 0.063046 209.10733 0.1103 209.117325 0.059612 210.092514 0.05177 210.114212 0.033357 210.12738 0.045617 216.08075 0.070367 217.088516 0.573859 217.098633 0.087328 218.096512 0.361168 218.106415 0.082281 218.119904 0.029089 219.066666 0.027589 219.102463 0.120948 219.113052 0.046738 220.075775 0.24284 220.099808 0.079765 220.112106 0.551752 221.082108 0.144933 221.092392 0.040584 221.10788 0.28082 221.118973 0.211533 221.129868 0.057413 222.090958 0.285919 222.098282 0.062797 222.114304 0.08341 222.127075 0.219947 222.134796 0.04375 222.140244 0.035201 224.105911 0.043582 224.10997 0.033551 230.096741 0.261475 231.091782 0.086754 231.104965 0.139956 232.075592 0.05513 232.099258 0.102862 232.111786 0.314556 232.123474 0.067962 232.135056 0.031178 233.083557 0.072004 233.107635 0.116422 233.11853 0.068241 234.091187 0.619518 234.101578 0.308488 234.11557 0.087882 234.127228 0.103554 234.13858 0.030152 235.085052 0.033228 235.122925 0.253468 236.116043 0.044201 236.143845 0.065541 238.122223 0.046289 242.095718 0.036378 243.104111 0.031246 244.098495 0.029103 244.112534 0.054344 245.106766 0.210901 245.119446 0.05605 246.091507 0.116732 246.127548 0.073882 247.123093 0.118979 247.131851 0.038122 248.106903 0.69108 248.131104 0.071667 248.141373 0.042654 249.114197 0.398583 249.138397 0.608513 249.146896 0.214278 249.164337 0.045519 249.174164 0.035546 259.123016 0.255005 259.133209 0.062411 262.12085 0.031112 263.119141 0.052719 264.139648 0.028246 273.140167 0.036427 275.153107 0.033637 277.133362 0.046589 END IONS BEGIN IONS TITLE=CCMSLIB00012474738 PEPMASS=299.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Goniomitine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OCCC1=C2CC[C@]3(CC)[C@](NCCC3)([H])N2C4=C1C=CC=C4 INCHI=InChI=1S/C19H26N2O/c1-2-19-10-5-12-20-18(19)21-16-7-4-3-6-14(16)15(9-13-22)17(21)8-11-19/h3-4,6-7,18,20,22H,2,5,8-13H2,1H3/t18-,19+/m0/s1 INCHIAUX=CGWKMDYVWRDDRF-RBUKOAKNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474738 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474738 SCANS=179 105.069366 0.03116 107.08503 0.1064 109.100166 0.090107 110.096939 0.025272 117.061386 0.026944 121.10041 0.053977 124.111633 0.641504 125.11483 0.024623 129.068863 0.042766 130.064621 0.130446 131.072632 0.06069 132.080063 0.360355 138.127151 0.068339 143.075287 0.085971 144.080017 0.384542 145.086624 0.049019 146.095505 0.086451 155.072464 0.044047 156.07991 0.203245 157.086929 0.058474 158.095718 0.450196 159.097961 0.025327 167.072418 0.065171 168.079742 0.103486 169.08696 0.033787 170.095474 0.285789 172.109375 0.027351 174.090546 0.444161 175.09549 0.030927 176.106049 0.109822 180.079834 0.585742 181.086121 0.093824 182.095078 0.152522 183.101761 0.025588 184.110809 0.046805 188.106003 0.243215 193.087189 0.081134 194.095245 0.306367 195.102692 0.183856 196.110733 0.127636 197.117554 0.028101 198.123108 0.029763 200.106247 0.051164 206.095276 0.045262 207.102737 0.095557 208.110794 0.231529 209.117432 0.051717 210.126617 0.501039 211.100601 0.248527 212.106033 0.140779 220.110931 0.091767 221.117676 0.041367 222.126526 0.598739 223.131699 0.080167 224.140869 0.029722 226.126251 0.031442 228.137177 0.048927 234.126404 0.231617 235.133575 0.114441 236.14183 0.090358 237.148453 0.0603 238.157043 0.076704 239.163452 0.069612 240.137878 0.67172 241.142792 0.098528 249.150131 0.037546 252.168442 0.104702 254.154633 0.035811 264.173492 1.0 265.176208 0.087165 281.19931 0.026252 282.183899 0.748595 283.186829 0.0662 END IONS BEGIN IONS TITLE=CCMSLIB00012474739 PEPMASS=455.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Grandilodine B [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C=C[C@@]23CC(C(OC)=O)[C@@]4(CC3)N(C(OC)=O)C5=CC=CC=C5[C@@]4(C(OC)=O)CCN21 INCHI=InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23?,24-/m1/s1 INCHIAUX=VOHFPFMHDXIAOK-CWAGAHDSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474739 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474739 SCANS=180 103.054512 0.144156 104.05085 0.041778 106.065331 0.063323 108.045761 0.138835 110.060883 0.068132 115.054932 0.102364 116.052887 0.030151 117.061676 0.046857 118.066628 0.058585 120.045898 0.196365 121.05777 0.034793 122.060776 0.143394 127.055138 0.05281 128.058182 0.117416 129.069626 0.086195 130.06604 0.215369 131.053024 0.14088 132.044952 0.153576 132.076324 0.064605 134.060883 0.148025 136.076218 0.092556 141.068832 0.035357 142.068741 0.077696 143.076904 0.088174 144.081589 0.151478 146.060791 0.101376 148.040146 0.046907 148.074936 0.074208 150.057434 0.105662 150.091858 0.028834 152.06514 0.030249 153.068588 0.039244 154.066589 0.214877 155.074829 0.111151 156.04538 0.142455 156.079559 0.187566 157.089264 0.073629 158.060562 0.093112 158.093658 0.086601 160.076553 0.077394 162.057083 0.052431 164.072067 0.14811 165.070206 0.049202 166.066498 0.124598 167.07428 0.196446 168.081955 0.303224 169.088821 0.082764 170.060104 0.029738 170.097595 0.279486 171.104904 0.148293 172.076981 0.047573 172.109894 0.048169 176.072113 0.029465 178.07106 0.036296 180.081238 0.201424 181.088898 0.086093 182.09407 0.15692 183.068741 0.057688 183.098801 0.059208 184.077652 0.106236 184.109116 0.048197 186.128784 0.024808 188.072433 0.092545 190.06955 0.045893 191.074692 0.040178 192.083038 0.051066 193.089447 0.03022 194.089508 0.059055 195.086578 0.025028 196.076477 0.076292 196.105026 0.051764 198.093246 0.183576 202.086548 0.097047 204.08197 0.107887 205.085846 0.046832 206.089325 0.058874 207.093567 0.026989 208.079926 0.131691 210.087036 0.058994 212.074692 0.063908 214.087189 0.152934 215.093781 0.11215 216.088684 0.040985 216.101471 0.050736 217.08902 0.068479 218.092453 0.076381 219.09494 0.053395 220.093811 0.062762 221.097992 0.029505 222.086136 0.033982 224.103745 0.026317 226.087402 0.081557 227.094147 0.025485 228.088776 0.108358 228.097 0.049032 230.097305 0.056461 230.118881 0.068188 231.097412 0.049793 232.094406 0.095458 233.101776 0.062895 234.094574 0.04117 235.091766 0.031281 236.079559 0.030377 238.087753 0.031513 240.099045 0.095877 241.092422 0.025784 242.086884 0.208015 243.093613 0.044537 244.097412 0.04251 245.102921 0.02958 246.092407 0.050982 247.100494 0.070038 248.104355 0.049042 249.105774 0.059666 252.102676 0.025284 254.08374 0.049139 256.093506 0.035671 257.105011 0.037144 258.099792 0.056226 259.104004 0.056688 260.096191 0.099602 261.10553 0.062949 268.092407 0.0311 271.092529 0.026564 272.094635 0.03339 273.10376 0.024756 274.108459 0.291374 275.118988 0.168252 276.120422 0.032015 277.106628 0.04513 285.104614 0.04828 286.105103 0.104264 287.117554 0.061203 288.094788 0.027736 289.099823 0.040681 291.145447 0.030616 303.115356 0.282214 304.120544 0.038854 305.124146 0.030284 307.141663 0.043629 309.125885 0.055462 319.14444 0.055355 321.123474 0.03327 331.110291 0.175014 335.139648 0.260117 345.125793 0.029229 347.14093 0.073815 349.120636 0.102004 359.104462 0.030699 363.136627 1.0 364.140106 0.033803 379.16745 0.054143 391.13269 0.135378 395.162476 0.071593 423.157898 0.101568 END IONS BEGIN IONS TITLE=CCMSLIB00012474740 PEPMASS=381.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Grandilodine C [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C=C[C@@]23C[C@H]4[C@@]5(CC3)N(C(OC)=O)C6=CC=CC=C6C5(OC4=O)CCN21 INCHI=InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19-,20-,21?/m1/s1 INCHIAUX=STACHDUHGOCYFP-XCKWHVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474740 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474740 SCANS=181 101.040039 0.034805 103.055016 0.110973 104.050835 0.13514 105.068649 0.058871 106.066315 0.250788 107.063354 0.047672 108.045906 0.317603 109.051117 0.040205 110.060951 0.120632 115.054932 0.309068 116.055908 0.093282 117.060753 0.142487 118.065804 0.173534 119.069862 0.031962 120.044914 0.056277 120.078255 0.036374 122.060699 0.272861 123.063904 0.028078 127.054977 0.246321 128.059448 0.537 129.068527 0.262907 130.066635 0.381355 131.071564 0.110344 132.0457 0.790183 132.147644 0.028395 133.051514 0.120666 134.060822 0.475924 135.063965 0.051576 136.075287 0.041331 139.05397 0.025127 140.051712 0.060907 141.068359 0.07417 142.068405 0.129658 143.074753 0.171857 144.081161 0.246932 145.084595 0.043375 146.061172 0.291292 147.067642 0.127782 148.040253 0.048482 148.071243 0.054533 151.055038 0.055653 152.06221 0.084651 153.065582 0.06574 154.065704 1.0 154.176727 0.026956 155.072464 0.479999 156.045303 0.038764 156.076294 0.187793 157.087311 0.066297 158.061478 0.236922 158.092575 0.070397 159.067459 0.049089 160.076111 0.112672 165.070129 0.144163 166.06694 0.169971 167.073334 0.323035 168.080887 0.487875 169.086868 0.167382 170.096146 0.258656 171.099503 0.051743 172.077164 0.132602 173.082901 0.04996 176.060532 0.026589 177.065765 0.037334 178.069336 0.112656 179.07576 0.066726 180.08136 0.230065 181.087234 0.12309 182.059875 0.037697 182.093033 0.245253 183.098434 0.09365 184.075348 0.026647 184.093216 0.032479 186.092636 0.026421 188.070526 0.069744 189.071259 0.045098 190.068069 0.0725 191.073776 0.12497 192.080719 0.176422 193.085403 0.093853 194.093185 0.115418 195.091614 0.042155 196.079681 0.116582 197.082275 0.036082 202.075439 0.038518 202.087311 0.028863 203.075851 0.06869 204.081192 0.251267 205.084747 0.117864 206.094528 0.147542 207.098145 0.071396 208.078323 0.060793 209.10434 0.041077 210.092773 0.178885 211.09491 0.04779 212.072861 0.036399 214.087158 0.972553 215.089142 0.210461 216.081558 0.074625 216.092743 0.036256 217.088394 0.110746 218.094452 0.07264 219.092728 0.044965 220.090332 0.059847 221.092636 0.042836 222.092468 0.070451 223.090149 0.042101 228.101746 0.088216 230.095245 0.032884 231.098602 0.034988 232.085251 0.072515 233.089554 0.052603 234.090652 0.101377 235.092834 0.065453 237.103439 0.041599 240.101227 0.033798 242.117523 0.117376 243.120636 0.032907 247.092102 0.033721 248.099152 0.041967 249.082901 0.033402 249.09761 0.04544 250.087341 0.034954 251.085785 0.027362 260.105164 0.041276 262.102783 0.035879 263.107513 0.029033 277.132263 0.139975 278.135284 0.03991 287.117767 0.041419 288.112 0.026156 305.129059 0.734616 306.132172 0.213048 307.134583 0.028413 309.126556 0.02998 337.154694 0.061198 END IONS BEGIN IONS TITLE=CCMSLIB00012474741 PEPMASS=625.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Guianensine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CCC1=CN2C=CC3=C4C(C=CC=C4OC)=NC3=C2C=C1C5=CN6C7=CC=CC=C7C89CCN%10C/C(C(C(C96)C5O)CC8%10)=C([H])\C(O)=O INCHI=InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15+ INCHIAUX=BAOFYTRCQGOFJD-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474741 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474741 SCANS=182 286.114929 0.036718 288.120026 0.039306 288.125305 0.036004 299.118958 0.043062 300.125671 0.027243 303.146484 0.140996 303.151337 0.165412 303.159637 0.03896 313.134491 0.050278 326.140869 0.03085 407.132843 0.05542 418.155029 0.028804 418.190948 0.039843 440.173889 0.025877 444.167999 0.029039 458.222168 0.032486 470.182495 0.038272 470.227814 0.028344 482.227081 0.040727 495.219757 0.053459 507.229187 0.03215 523.17804 0.028017 548.259827 0.056036 548.276489 0.03518 563.247864 0.038059 564.248535 0.077025 564.257263 0.028485 574.229248 0.030506 579.274841 0.151429 579.292847 0.043497 589.257141 0.070677 592.248596 0.095353 597.287109 0.030872 607.270203 0.428824 607.285095 0.1177 607.29425 0.060202 607.323853 0.029391 610.254761 0.094624 610.267334 0.040865 625.281006 1.0 625.312195 0.077063 625.32373 0.051002 625.330261 0.044133 625.338318 0.043166 END IONS BEGIN IONS TITLE=CCMSLIB00012474742 PEPMASS=371.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Hemitheion [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=SC1C(NC2=C3C=CC=C2)=C3CC(N(C)C/C4=C/C)([H])[C@]([H])(C(OC)=O)[C@]4([H])C1 INCHI=InChI=1S/C21H26N2O2S/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(26)10-14(12)19(17)21(24)25-3/h4-8,14,17-19,22,26H,9-11H2,1-3H3/b12-4-/t14-,17-,18-,19?/m1/s1 INCHIAUX=HADQIRSOUZIFBL-PCQCCCDKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474742 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474742 SCANS=183 122.097321 0.045669 125.040512 0.118375 128.069565 0.762199 129.075073 0.031008 130.067719 0.386897 144.080536 0.267516 152.069992 0.051655 152.104401 0.068986 154.073181 0.047483 168.089752 0.024694 173.105225 0.108884 180.099884 0.069591 182.11554 0.180562 183.044006 0.065549 183.092972 0.028844 195.124191 0.028661 208.08812 0.038797 214.088211 0.646566 215.09166 0.06061 222.088501 0.036393 222.124863 0.040695 240.102951 0.282509 246.125732 0.026073 252.101807 0.060504 254.11615 0.107121 256.115021 0.154813 268.079712 0.026153 280.121826 0.024596 293.158936 0.035403 305.162415 0.052274 306.1521 0.059589 308.110321 0.067176 337.192902 0.028803 339.15033 0.156466 340.138336 0.124237 371.176544 1.0 372.18396 0.080272 END IONS BEGIN IONS TITLE=CCMSLIB00012474743 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Holstiine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@]2([H])[C@]3([H])[C@]4([H])N(C([C@@H](O)OC3)=O)C5=CC=CC=C5[C@@]41CCN(C)C/C2=C/C INCHI=InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3/b13-3-/t14-,15+,19-,21-,22+/m0/s1 INCHIAUX=BLJOXWGKDCMTMU-PGBKOQGOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474743 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474743 SCANS=184 103.05397 0.024666 105.069855 0.035244 109.065804 0.444639 109.157021 0.028576 110.070946 0.050498 115.054482 0.083926 116.055206 0.033951 117.065697 0.09182 118.065521 0.083976 127.054398 0.038337 128.056625 0.045719 129.067322 0.038014 130.065414 0.172833 131.071823 0.034895 132.080154 0.043783 142.066559 0.034566 143.073792 0.091156 144.080963 0.434961 145.084488 0.073372 154.06546 0.036159 156.080643 0.055463 160.076538 0.043757 167.073746 0.124504 168.080612 0.123441 169.085052 0.029497 170.08667 0.033581 172.077072 0.058237 180.081238 0.179548 181.087051 0.085492 182.095245 0.059879 184.079514 0.027179 191.074295 0.025023 192.081635 0.046151 193.088684 0.079381 194.096237 0.126989 195.102921 0.054386 196.08989 0.065026 197.091446 0.028352 200.071854 0.069322 204.081284 0.090713 205.087708 0.058316 206.096619 0.070502 207.102631 0.039522 208.111038 0.114104 209.115417 0.045967 210.122925 0.035845 217.089539 0.058811 218.096359 0.092902 219.103073 0.075698 220.108215 0.03997 222.115967 0.026364 231.104172 0.025556 232.111328 0.045699 233.116577 0.033311 234.126968 0.06108 235.127319 0.026336 248.139969 0.025555 252.13829 0.065838 355.203705 0.034162 383.197571 1.0 383.363586 0.029309 384.20166 0.487671 385.203979 0.029724 END IONS BEGIN IONS TITLE=CCMSLIB00012474744 PEPMASS=397.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Holstiline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@]2([H])[C@]3([H])[C@]4([H])N(C([C@@H](OC)OC3)=O)C5=CC=CC=C5[C@@]41CCN(C)C/C2=C/C INCHI=InChI=1S/C23H28N2O4/c1-4-14-12-24(2)10-9-23-17-7-5-6-8-18(17)25-20(23)16(15(14)11-19(23)26)13-29-22(28-3)21(25)27/h4-8,15-16,20,22H,9-13H2,1-3H3/b14-4-/t15-,16+,20-,22-,23+/m0/s1 INCHIAUX=MHRUSPYZNNVVHC-QQQSRDQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474744 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474744 SCANS=185 105.069817 0.031914 107.083855 0.036549 109.065178 0.171586 109.096725 0.076372 115.054314 0.096471 116.053703 0.044078 117.065468 0.055401 118.066216 0.030458 128.057678 0.03738 129.06842 0.045824 130.065826 0.188373 131.071365 0.032838 142.065689 0.090307 143.073471 0.087853 144.080002 0.296535 145.08316 0.045167 154.066055 0.048611 155.073166 0.032268 156.080597 0.09728 157.086578 0.031818 158.092651 0.038612 167.073502 0.140568 168.080444 0.134066 169.085754 0.035923 170.087769 0.047993 172.077652 0.045636 180.081161 0.15429 181.088058 0.098792 182.095398 0.077916 184.078583 0.047906 192.081909 0.043522 193.088699 0.077453 194.096664 0.138029 195.102493 0.080336 196.100479 0.073335 197.101593 0.02935 200.07222 0.037263 204.08194 0.063115 205.088821 0.047036 206.096619 0.076347 207.103271 0.050196 208.111404 0.112822 209.115417 0.047931 210.124054 0.065645 217.090332 0.038081 218.096466 0.063844 219.103134 0.053987 220.109024 0.044919 222.125671 0.068056 224.138138 0.025299 232.112289 0.030664 234.126526 0.069625 235.127213 0.026112 250.124725 0.038977 252.137695 0.05405 294.149475 0.046373 365.187042 0.037973 397.212799 1.0 397.381714 0.026084 398.217041 0.45893 399.218445 0.029605 END IONS BEGIN IONS TITLE=CCMSLIB00012474745 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Horhammericine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@]([C@H](O)C)(C1)[C@@H]6O[C@@H]6CN5CC4)[H])OC INCHI=InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11-,15-,17-,19-,20+,21+/m1/s1 INCHIAUX=QVNXPWJNUKKMHP-INPUDCDISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474745 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474745 SCANS=186 107.066719 63.185612 108.078392 183.506897 110.057198 181.112106 110.093109 91.520844 110.116226 50.339291 115.049789 500.426788 116.056831 100.440498 117.062943 168.0 120.084457 51.20454 122.064598 108.6045 122.091362 164.081894 123.08757 147.519196 124.075562 597.938171 124.133942 51.333328 124.173691 49.0 127.050591 60.25 128.054321 192.757797 129.067123 442.006989 130.065231 269.275787 131.078918 98.01786 132.044235 119.160698 132.083359 194.320099 132.480408 47.450001 133.055038 186.231796 134.099213 159.335297 136.081741 130.938797 137.064102 55.041672 139.058151 244.800003 140.05835 128.321396 141.068146 1789.956055 141.174789 63.18409 142.095261 75.005432 143.078735 53.400002 144.081894 415.224396 144.140823 51.219589 153.057938 729.114075 153.126236 50.5 154.069641 898.64093 155.067764 236.485199 155.112167 71.226852 156.045959 83.125 156.085007 244.778793 156.118729 74.446426 157.090683 174.494904 158.048523 44.852268 158.384369 50.88929 160.078171 129.445999 161.087997 49.875 165.069336 68.901314 166.070496 385.013306 166.143265 48.148811 167.072815 9391.251953 167.183731 251.093796 167.229355 160.456894 167.263351 176.035706 167.329575 86.78241 167.420212 52.625 167.46637 122.583298 167.511215 65.529411 167.634552 52.049999 167.813065 67.077583 167.928833 72.568176 168.080475 44476.839844 168.197464 1602.129028 168.38031 153.947205 168.448502 67.444443 168.535309 177.363098 168.612244 126.0737 168.680847 96.457588 168.729294 64.49688 168.832352 69.050003 168.93425 66.130852 168.971405 64.009743 169.085739 3305.170898 169.177536 122.073097 169.259949 94.151512 169.30954 46.573231 169.492905 47.132019 169.675537 65.172623 169.987656 69.680557 170.016129 57.067032 170.054764 121.010002 170.122162 231.960999 170.18222 57.893909 170.238968 61.471298 170.265411 69.586678 170.717896 55.443779 170.742004 66.225441 170.851929 51.321812 171.183945 53.04348 171.685715 84.5 171.974945 58.59211 172.060379 50.00658 174.106873 84.654411 177.050919 67.037041 178.060913 241.778793 179.084824 70.005432 180.076523 380.177307 181.075439 320.001587 181.145004 55.222832 182.0896 546.414124 183.096573 141.669098 184.068146 222.286697 185.094025 66.157051 188.072174 77.875 190.079346 66.25 191.078644 138.756104 192.083679 391.147705 193.08046 315.222412 194.057983 521.803528 194.093719 543.99353 194.163712 61.200001 194.528015 59.529411 196.075531 5225.442871 196.167496 318.363586 196.250992 63.027439 196.324158 54.004631 196.373627 56.0 196.469345 48.0 196.601562 73.01786 196.811813 60.67046 198.107971 123.410202 198.143768 47.285709 200.104691 418.326599 200.415573 54.680561 201.09462 93.010406 202.082413 123.25 204.074615 389.990112 204.135757 83.01786 205.087234 148.002106 206.088287 406.0 206.139938 75.680557 207.097046 235.224503 207.157166 71.049423 207.19902 56.17308 208.106339 336.072113 209.038879 55.0 210.080475 104.462799 212.068909 48.008339 213.075775 104.360298 216.077896 117.446404 217.089142 150.859695 218.093994 948.894226 218.20668 51.07143 218.565552 75.072578 219.093521 368.5224 219.178986 49.68597 219.418259 58.96711 220.109146 914.23468 220.21022 50.333328 220.45343 58.028851 221.046143 56.100811 221.116608 283.102295 222.139374 109.764702 224.10321 141.390594 224.160583 46.208328 225.148941 80.445 226.076706 78.75 228.102539 1172.250977 230.049896 64.408783 230.095154 249.580399 230.198944 46.5 231.107513 322.040314 231.158798 66.666656 232.097794 200.346207 232.443497 52.100609 233.105652 281.446411 234.114288 314.002991 234.345474 45.81818 235.119781 188.986893 236.122162 136.041702 236.482895 47.003201 238.109421 113.003799 241.093033 85.446426 241.129898 54.599998 243.095551 63.520828 243.769135 66.662231 244.113174 107.290298 244.154388 50.6875 245.096954 61.0 245.134598 51.140629 246.094513 285.243896 247.000305 53.901321 247.125809 1054.198975 248.097275 180.557693 249.141098 150.449997 249.828659 66.564034 250.103424 117.939697 251.110397 168.017303 252.11441 157.561096 253.135223 70.556824 255.085495 97.580643 256.077393 55.013161 258.098694 151.339294 259.126282 47.595589 260.072205 147.518707 261.108246 270.764191 261.189636 65.760132 264.110931 146.255295 265.124573 181.4142 266.115723 304.781494 268.121277 57.42857 269.136566 73.842102 272.130219 69.347221 275.109863 197.429794 275.1586 109.9114 276.098724 112.555901 277.091278 54.165321 279.124756 50.16346 280.134521 447.75 281.122375 49.888889 291.138245 98.490387 292.109192 73.803574 299.280823 77.5 305.134216 57.205002 310.137787 62.328949 319.138733 260.64209 337.148041 184.3629 END IONS BEGIN IONS TITLE=CCMSLIB00012474746 PEPMASS=745.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=14'-hydrogenosulfatecriophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@@]1(C2=CC([C@H]([C@@H]3C4O3)N(CC[C@]56C7=CC=CC=C7NC5=C(C(OC)=O)C8)[C@H]6C84CC)=CC=C2N9)CCN%10CC(OS(=O)(O)=O)[C@@H](O)[C@]%11(CC)[C@H]%10[C@@]19CC%11 INCHI=InChI=1S/C40H48N4O8S/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(32(37)45)52-53(47,48)49)22-18-21(10-11-26(22)42-40)29-30-33(51-30)38(5-2)19-23(34(46)50-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45H,4-5,12-17,19-20H2,1-3H3,(H,47,48,49)/t24-,28+,29+,30+,32+,33?,35-,36-,37+,38?,39-,40+/m0/s1 INCHIAUX=RNGOSWIVIHNJSK-QCHZXUDWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474746 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474746 SCANS=187 116.07003 0.042323 144.080704 0.035264 168.080505 0.110011 196.075592 0.046968 196.133469 0.089421 210.127197 0.046928 228.101547 0.282545 228.111176 0.055758 249.139099 0.034708 266.116486 0.02802 280.132843 0.039744 291.148956 0.025045 306.149323 0.075498 309.160065 0.118106 319.14447 0.037173 327.206573 1.0 327.217804 0.258395 327.24057 0.054778 339.20636 0.081219 339.216644 0.025336 341.222382 0.051477 342.217896 0.047617 354.218445 0.047475 355.200928 0.043873 357.216675 0.027586 367.200958 0.026078 369.216675 0.027024 403.236816 0.026677 421.248993 0.222083 423.263763 0.040844 450.27533 0.06094 569.312378 0.487754 569.349365 0.035302 569.363342 0.029233 605.348694 0.041072 615.332886 0.885336 615.384766 0.025997 633.343689 0.965208 633.396729 0.064634 647.358643 0.139156 647.37677 0.029487 665.369812 0.708934 END IONS BEGIN IONS TITLE=CCMSLIB00012474747 PEPMASS=665.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=14'-hydroxycriophylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@@]1(C2=CC([C@H]([C@@H]3C4O3)N(CC[C@]56C7=CC=CC=C7NC5=C(C(OC)=O)C8)[C@H]6C84CC)=CC=C2N9)CCN%10CC(O)[C@@H](O)[C@]%11(CC)[C@H]%10[C@@]19CC%11 INCHI=InChI=1S/C40H48N4O5/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28(45)32(37)46)22-18-21(10-11-26(22)42-40)29-30-33(49-30)38(5-2)19-23(34(47)48-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42,45-46H,4-5,12-17,19-20H2,1-3H3/t24-,28-,29+,30+,32+,33+,35-,36-,37+,38?,39-,40+/m0/s1 INCHIAUX=CKNLEFJPJHNMTN-XGKDCMCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474747 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474747 SCANS=188 116.070465 0.040113 144.080597 0.071289 158.096313 0.03354 168.080688 0.178571 168.088684 0.030179 178.122711 0.042062 196.075531 0.075611 196.133133 0.170395 196.142075 0.0284 210.127777 0.048345 228.101685 0.215317 228.111267 0.034669 249.138718 0.043634 267.185181 0.027658 280.132843 0.041537 306.148712 0.046996 309.159454 0.048573 311.188049 0.027126 325.190765 0.025569 327.206543 0.689098 327.217194 0.080032 327.246918 0.044352 339.206421 0.074773 341.222076 0.027026 342.217438 0.104203 354.217163 0.055244 355.201538 0.037344 421.248077 0.097223 537.285706 0.03254 569.311768 0.20898 615.332642 0.14809 633.343201 1.0 633.375854 0.077473 633.397278 0.062438 665.369202 0.057322 END IONS BEGIN IONS TITLE=CCMSLIB00012474748 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ibogaine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC1=CC2=C(NC3=C2CC[N@@](C4)C5[C@H]3C[C@@H]4CC5CC)C=C1 INCHI=InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13?,17-,20?/m0/s1 INCHIAUX=HSIBGVUMFOSJPD-WBPAKMTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474748 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474748 SCANS=189 103.053879 0.041124 105.068031 0.045683 106.065384 0.068484 107.073303 0.138119 108.07962 0.044959 115.053688 0.062765 116.056732 0.026669 117.059128 0.078864 118.064255 0.044342 119.083443 0.024765 121.088814 0.093442 121.098793 0.039102 122.095802 0.694272 123.099403 0.073793 124.111496 0.099137 130.064758 0.187697 131.072083 0.218539 132.070343 0.038788 136.110428 0.034313 142.064651 0.054864 143.072052 0.116543 144.078629 0.086886 146.060837 0.05801 147.067886 0.046751 150.126678 0.057607 154.064529 0.095789 155.071304 0.064028 156.078568 0.056159 157.086578 0.04118 158.062424 0.082336 159.067688 0.143314 160.074554 0.117907 161.081573 0.04878 162.090759 0.049752 167.072403 0.076038 168.079208 0.07184 169.085037 0.044377 170.068497 0.03169 172.075363 0.049264 173.082397 0.097613 174.090546 0.372335 175.093826 0.063588 180.07988 0.055832 181.086594 0.048965 182.08345 0.036812 183.070969 0.040621 184.075272 0.041479 185.082367 0.029879 186.090134 0.062984 187.096329 0.037147 188.106033 0.098452 194.094727 0.031047 196.079147 0.031899 197.083923 0.039865 198.089828 0.075961 199.092102 0.040998 200.104813 0.044669 210.09082 0.061371 211.096909 0.033732 212.105347 0.05515 213.108521 0.026057 223.098358 0.025911 224.105652 0.073892 225.110901 0.037997 226.11908 0.033319 238.120911 0.055377 239.126038 0.029831 240.135559 0.032335 268.168945 0.042952 282.18335 0.048754 294.183563 0.039916 296.186584 0.05221 311.210144 1.0 311.364441 0.040772 312.213531 0.30741 313.21637 0.036967 END IONS BEGIN IONS TITLE=CCMSLIB00012474749 PEPMASS=281.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ibogamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@@H](C[C@H]1C2)C([N@](C1)CC3)[C@@H]2C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19?/m0/s1 INCHIAUX=LRLCVRYKAFDXKU-VSKHPFIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474749 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474749 SCANS=190 103.052582 0.042913 105.06823 0.036984 106.064232 0.078263 107.072212 0.109518 108.078423 0.03602 115.052666 0.116875 116.056534 0.037806 117.061691 0.137929 118.063942 0.045768 121.08786 0.069095 121.098541 0.051655 122.094582 0.559937 123.098488 0.059588 124.110268 0.089109 127.05246 0.079205 128.05719 0.12078 129.066315 0.076236 130.063858 0.201616 131.069839 0.052389 132.078522 0.047583 142.064621 0.032529 143.071533 0.244595 144.078583 0.612325 145.082413 0.085603 150.125885 0.04307 154.063797 0.087448 155.070587 0.05308 156.078613 0.092689 157.084702 0.04105 158.094238 0.101948 166.065567 0.024632 167.071442 0.196398 168.078415 0.16286 169.081985 0.051488 170.093781 0.056607 180.079178 0.12637 181.085083 0.064455 182.093307 0.078398 183.094696 0.037346 192.078857 0.027533 193.086594 0.056534 194.094315 0.104611 195.099442 0.042126 196.10907 0.036965 206.094421 0.032879 207.101074 0.024972 208.110001 0.059704 209.113541 0.030252 210.124146 0.032879 211.123047 0.030086 238.157303 0.03043 252.172714 0.03726 264.173157 0.035123 281.200043 1.0 281.346985 0.057645 282.203064 0.303052 283.206696 0.032833 END IONS BEGIN IONS TITLE=CCMSLIB00012474750 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Iboxygaine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC1=CC2=C(NC3=C2CC[N@@](C4)[C@]5([H])[C@@]3([H])C[C@@H]4C[C@@]5([H])[C@@H](O)C)C=C1 INCHI=InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11-,12-,15-,17-,20-/m0/s1 INCHIAUX=QLSITYRYHBQHBY-MHUVELHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474750 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474750 SCANS=191 104.052773 0.03634 105.071136 0.034439 106.067444 0.050663 107.078461 0.064344 108.082954 0.066745 110.09848 0.026095 115.056297 0.056325 117.061562 0.064594 118.067169 0.032388 120.083054 0.067951 121.09095 0.089352 122.098579 0.193048 127.056229 0.033216 128.05896 0.027412 130.06752 0.093604 131.075562 0.093216 132.048447 0.090433 134.098282 0.043939 135.106491 0.170812 136.114441 0.584942 141.06749 0.033067 142.068024 0.073609 143.075302 0.124167 144.079163 0.056575 147.070892 0.085816 148.114243 0.106708 152.064087 0.025819 154.06778 0.263574 155.074402 0.084403 156.081375 0.071628 157.089371 0.047636 158.066635 0.077338 159.071716 0.071118 160.078827 0.093602 167.075653 0.143473 168.083038 0.228077 169.089935 0.179848 170.072495 0.051052 171.077393 0.034213 172.079987 0.042041 173.086121 0.087527 174.093918 0.212622 180.083298 0.277072 181.090469 0.136766 182.068619 0.113218 183.079422 0.043259 184.081207 0.063748 185.086212 0.057979 186.094025 0.144888 188.109436 0.128954 193.089508 0.025862 194.096725 0.031283 195.089722 0.060518 196.083862 0.093984 197.08638 0.173187 198.090469 0.09289 199.093323 0.061515 200.108688 0.10901 202.124771 0.034542 208.103622 0.025799 209.105484 0.052442 210.096802 0.092778 210.111374 0.057625 211.10675 0.054173 212.108917 0.200394 224.106705 0.07849 225.110077 0.039458 226.122772 0.037211 227.120758 0.026366 236.108398 0.033619 237.110504 0.043934 238.116119 0.071518 239.120651 0.077323 251.129562 0.033906 252.134262 0.026321 253.136002 0.204871 254.145691 0.065971 265.168365 0.027834 266.158936 0.044915 266.178619 0.049295 280.169586 0.029545 294.174805 0.049122 309.198639 0.690387 309.349091 0.025892 310.20163 0.025751 327.209015 1.0 327.364471 0.056612 328.211914 0.037352 END IONS BEGIN IONS TITLE=CCMSLIB00012474751 PEPMASS=365.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Icajine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC=CC=C6N51 INCHI=InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1 INCHIAUX=RNZRHJNFQWMXHB-ZXXLSYNSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474751 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474751 SCANS=192 115.055634 0.031465 117.066582 0.028698 128.058319 0.025868 129.069794 0.040623 130.066772 0.064894 144.081421 0.115117 154.066956 0.04905 155.073212 0.024686 156.081482 0.056393 166.068085 0.025462 167.074219 0.070074 168.081451 0.058948 170.065552 0.031298 180.081955 0.085015 181.086899 0.037942 182.087982 0.031578 183.072052 0.032863 184.077545 0.065045 191.074417 0.036588 192.081375 0.041446 193.088501 0.041331 194.096695 0.07019 204.081558 0.075288 205.088211 0.05253 206.09668 0.047499 208.098328 0.034253 210.085739 0.031131 212.073441 0.035258 217.089676 0.059493 218.096329 0.061606 219.10141 0.027867 220.09613 0.052726 221.091217 0.026432 222.094681 0.036522 234.097031 0.048322 236.087387 0.061277 246.095016 0.036796 248.107727 0.057732 262.117798 0.040369 264.103516 0.061017 272.108704 0.025583 290.119446 0.02513 308.128754 0.033502 365.186127 1.0 365.346283 0.029569 366.190308 0.400526 END IONS BEGIN IONS TITLE=CCMSLIB00012474752 PEPMASS=443.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Inaequalisine A [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(C2)CC[C@]34[N@+]2(CC[C@@]3(C/C=C/C5=CC=C(O)C(OC)=C5)C6=CC=CC=C6N4)CC=C1 INCHI=InChI=1S/C29H34N2O2/c1-3-27-13-7-18-31(21-27)19-17-28(14-6-8-22-11-12-25(32)26(20-22)33-2)23-9-4-5-10-24(23)30-29(28,31)16-15-27/h4-13,20,30H,3,14-19,21H2,1-2H3/p+1/b8-6+/t27-,28+,29+,31+/m1/s1 INCHIAUX=NQTHUXPTRCFUQT-ITFBXUQUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474752 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474752 SCANS=193 102.048546 2598.335938 103.056595 354062.1875 103.14769 10316.450195 104.059883 29997.640625 104.151855 720.780579 105.067116 1282.406006 107.051788 473.42041 107.074997 1258.796021 108.082993 2161.344971 110.098854 725.957275 122.098953 2708.414062 124.11454 2869.123047 130.068649 1514.293945 131.052155 450691.6875 131.154602 18662.640625 132.055588 43123.789062 132.158051 823.744873 133.059616 2286.339111 136.115402 2712.852051 138.130829 806.496826 143.076889 1456.171021 144.084061 5465.149902 145.086517 716.365295 156.084274 1435.102051 157.092285 1049.262939 158.100174 3674.22998 159.102417 481.938202 163.079376 57131.960938 164.082504 6417.678223 168.084885 1044.547974 170.100021 1060.938965 172.115601 498.703491 180.084915 526.254822 182.099136 530.285889 196.115921 508.036285 210.132263 678.673828 224.147797 843.795471 238.165482 462.737213 252.179672 458.749603 279.192993 2412.069092 280.197174 592.329773 281.208466 25157.320312 282.211823 5577.751953 283.218292 734.470398 443.281738 549.828613 445.2948 452.359009 END IONS BEGIN IONS TITLE=CCMSLIB00012474753 PEPMASS=473.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Inaequalisine B [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(C2)CC[C@]34[N@+]2(CC[C@@]3(C/C=C/C5=CC=C(O)C(OC)=C5)C6=CC=CC(OC)=C6N4)CC=C1 INCHI=InChI=1S/C30H36N2O3/c1-4-28-13-7-18-32(21-28)19-17-29(14-6-8-22-11-12-24(33)26(20-22)35-3)23-9-5-10-25(34-2)27(23)31-30(29,32)16-15-28/h5-13,20,31H,4,14-19,21H2,1-3H3/p+1/b8-6+/t28-,29+,30+,32+/m1/s1 INCHIAUX=YPHRNWDOWQQWOC-SMTGBERPSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474753 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474753 SCANS=194 102.048546 2598.335938 103.056595 354062.1875 103.14769 10316.450195 104.059883 29997.640625 104.151855 720.780579 105.067116 1282.406006 107.051788 473.42041 107.074997 1258.796021 108.082993 2161.344971 110.098854 725.957275 122.098953 2708.414062 124.11454 2869.123047 130.068649 1514.293945 131.052155 450691.6875 131.154602 18662.640625 132.055588 43123.789062 132.158051 823.744873 133.059616 2286.339111 136.115402 2712.852051 138.130829 806.496826 143.076889 1456.171021 144.084061 5465.149902 145.086517 716.365295 156.084274 1435.102051 157.092285 1049.262939 158.100174 3674.22998 159.102417 481.938202 163.079376 57131.960938 164.082504 6417.678223 168.084885 1044.547974 170.100021 1060.938965 172.115601 498.703491 180.084915 526.254822 182.099136 530.285889 196.115921 508.036285 210.132263 678.673828 224.147797 843.795471 238.165482 462.737213 252.179672 458.749603 279.192993 2412.069092 280.197174 592.329773 281.208466 25157.320312 282.211823 5577.751953 283.218292 734.470398 443.281738 549.828613 445.2948 452.359009 END IONS BEGIN IONS TITLE=CCMSLIB00012474754 PEPMASS=485.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Iodomethylate-acetoxy-reserpiline [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1[C@]2([H])C[N+]3(C)CCC4(OC(C)=O)C5=CC(OC)=C(OC)C=C5N=C4[C@@]3([H])C[C@]2([H])C(C(OC)=O)=CO1 INCHI=InChI=1S/C26H33N2O7/c1-14-17-12-28(3)8-7-26(35-15(2)29)19-10-22(31-4)23(32-5)11-20(19)27-24(26)21(28)9-16(17)18(13-34-14)25(30)33-6/h10-11,13-14,16-17,21H,7-9,12H2,1-6H3/q+1/t14-,16-,17-,21+,26?,28?/m0/s1 INCHIAUX=GVFSZLPHMWGURR-LKRRZMMESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474754 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474754 SCANS=195 108.081093 0.128446 116.070587 0.122664 150.091934 0.20917 152.071152 0.46394 153.05452 0.17213 162.054382 0.11274 164.070557 0.586305 164.079147 0.105912 172.075333 0.144652 178.085495 0.347987 184.075348 0.194924 185.083542 0.111687 186.091751 0.112305 190.086166 0.262846 196.074585 0.115826 196.096878 0.109187 197.083221 0.265669 198.090652 0.146337 200.070297 0.162004 204.101395 0.23169 210.092072 0.141861 210.112259 0.431741 211.099564 0.205334 212.069427 0.223949 213.077942 0.113472 214.086304 0.247212 215.09433 0.17499 216.101379 0.780526 216.113754 0.117629 218.117065 0.15312 223.099289 0.126946 225.078217 0.135648 226.087021 0.15431 227.094498 0.130806 228.102158 1.0 228.11348 0.156097 229.096909 0.12889 230.11705 0.284787 238.086746 0.138383 240.101944 0.890136 240.125137 0.149585 241.097382 0.23324 242.116806 0.472477 243.112747 0.230317 246.114182 0.110859 254.118088 0.22853 255.112747 0.218944 256.120544 0.187481 257.128052 0.495545 257.138702 0.105769 269.12854 0.181229 271.144104 0.418162 282.112152 0.31719 282.123322 0.117203 283.144379 0.27805 293.128845 0.213606 295.106842 0.206787 295.144684 0.136193 307.143555 0.226069 309.159393 0.154775 310.107147 0.172178 310.128662 0.249232 310.134094 0.109123 321.15976 0.134795 323.10202 0.147022 323.176239 0.309314 335.138916 0.113851 339.13324 0.165532 351.169617 0.150657 353.150299 0.187065 363.132935 0.120488 367.165619 0.204642 393.181274 0.106521 395.159912 0.459973 395.172821 0.127283 409.174652 0.329337 410.182709 0.19036 411.191254 0.447707 411.203705 0.12568 425.206329 0.277663 427.187073 0.220908 END IONS BEGIN IONS TITLE=CCMSLIB00012474755 PEPMASS=337.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N4-methyldeformodeacetylakuammiline [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1[C@@H]2C[C@@]3([H])C4=NC5=CC=CC=C5[C@]4([C@@H]2C(OC)=O)CC[N+]3(C)C\1 INCHI=InChI=1S/C21H25N2O2/c1-4-13-12-23(2)10-9-21-15-7-5-6-8-16(15)22-19(21)17(23)11-14(13)18(21)20(24)25-3/h4-8,14,17-18H,9-12H2,1-3H3/q+1/b13-4-/t14?,17-,18-,21?,23?/m0/s1 INCHIAUX=YHAODZDLOYAAKN-ZKJYNQMRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474755 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474755 SCANS=196 103.053917 0.034485 105.069847 0.065992 107.072792 0.066396 108.080704 0.061372 115.05407 0.06636 120.080688 0.092925 121.088539 0.039689 122.096298 0.134717 122.103683 0.026266 127.05394 0.029531 128.049332 0.038068 128.061646 0.037908 129.069687 0.102387 130.064926 0.161125 130.072311 0.031425 132.080811 0.025252 134.096481 0.036035 136.111938 0.036809 142.064972 0.080718 143.072922 0.100153 144.080734 0.110605 152.062027 0.025904 154.065048 0.257601 154.073364 0.044057 155.07283 0.093628 156.080795 0.175754 156.088242 0.033919 157.088791 0.04161 165.069611 0.050329 166.065018 0.1595 166.074188 0.034656 167.072906 0.508211 167.081711 0.078531 168.080444 0.284216 168.088654 0.055187 169.075851 0.071488 169.087158 0.036894 170.05983 0.057376 170.095642 0.051141 171.091751 0.036671 178.064514 0.035229 178.077408 0.050634 179.072937 0.066628 179.084518 0.03154 180.080658 0.635427 180.089615 0.090641 180.110916 0.030422 181.088104 0.259293 181.096497 0.049669 182.083405 0.121703 182.095795 0.170093 182.104736 0.039889 183.091537 0.736275 183.099747 0.159058 183.122498 0.037427 191.0728 0.226639 191.082184 0.050777 192.080597 0.32485 192.089539 0.063149 193.088455 0.372422 193.097794 0.075733 194.059982 0.076254 194.096207 0.31885 194.10463 0.063815 195.0914 0.161336 195.102112 0.068438 196.09935 0.202347 196.109543 0.056024 197.107147 0.133395 197.115845 0.032155 198.114929 0.059314 202.085022 0.030848 204.080734 0.686107 204.089798 0.096941 204.113266 0.035397 205.088394 0.509031 205.097458 0.085974 205.121155 0.029334 206.096237 0.952136 206.10524 0.10602 206.129166 0.041372 207.091324 0.072277 207.112747 0.039895 208.075439 0.098688 208.111542 0.20714 208.120972 0.038104 209.10701 0.04704 211.122543 0.032055 216.080826 0.026717 217.088425 0.23564 217.098206 0.047298 218.096268 0.639299 218.105453 0.090487 218.125015 0.030416 219.103897 0.323782 219.113602 0.06165 220.075394 0.115147 220.084854 0.025113 220.111832 1.0 220.120483 0.110536 220.145508 0.043062 221.107208 0.105347 221.128708 0.034349 222.091385 0.026616 222.126938 0.102604 222.136963 0.026259 223.122925 0.106054 223.132019 0.026469 230.095978 0.100099 230.10434 0.026078 231.103836 0.16003 231.113373 0.032074 232.075333 0.026306 232.111877 0.312832 232.12117 0.053153 233.083176 0.122884 233.092682 0.029746 233.107132 0.1099 233.118652 0.097431 234.091064 0.040842 234.114243 0.048739 234.127472 0.565108 234.137527 0.08511 234.162506 0.02946 235.122742 0.090774 236.142944 0.085242 238.085999 0.026929 244.111923 0.029769 246.09137 0.059518 246.127289 0.080205 247.098541 0.036515 247.122787 0.157852 247.132538 0.036458 248.106644 0.123867 248.130386 0.06488 248.142868 0.070569 249.138458 0.080635 250.085846 0.027187 261.138306 0.095212 262.122101 0.025097 262.146149 0.032939 263.153931 0.078374 264.101318 0.025469 277.169556 0.05854 294.148621 0.046238 337.190918 0.025133 END IONS BEGIN IONS TITLE=CCMSLIB00012474757 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isocarapanaubine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=[H][C@@]([C@]1(C2=C3)C(O)=NC2=CC(OC)=C3OC)(C4)N(CC1)C[C@@]5([C@]4(C(C(OC)=O)=CO[C@]5(C)[H])[H])[H] INCHI=InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27) INCHIAUX=QIZNWMMOECVGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474757 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474757 SCANS=198 108.080719 0.191886 124.039185 0.065884 134.060638 0.071693 144.044785 0.076975 146.059998 0.227663 147.067963 0.07787 158.059952 0.064342 160.075623 0.097275 161.08345 0.145337 162.054703 0.174463 174.055099 0.291392 175.062897 0.14424 176.070358 0.141075 177.078384 0.082115 186.054962 0.061547 187.062988 0.10415 188.070679 0.096377 189.0784 0.742411 189.087494 0.090511 190.049713 0.366244 190.086075 0.345416 192.065643 0.395277 192.101608 0.124019 202.086548 0.087488 202.110153 0.070733 203.057587 0.072993 204.065613 0.301988 205.07341 0.405235 215.08139 0.149329 216.089478 0.196032 218.081207 0.496197 218.091476 0.068219 219.088455 0.066632 220.096878 0.568674 220.10675 0.071353 229.097061 0.147368 230.104843 1.0 230.115799 0.156839 231.076355 0.096149 232.096512 0.122601 233.128555 0.115824 245.091263 0.060861 246.09967 0.145822 259.10791 0.079282 261.123352 0.18898 273.12326 0.071172 311.139252 0.069631 END IONS BEGIN IONS TITLE=CCMSLIB00012474758 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isocorynoxine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1NC2=CC=CC=C2C13[C@@](C[C@H](/C(C(OC)=O)=C\OC)[C@H](CC)C4)([H])N4CC3 INCHI=InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22?/m1/s1 INCHIAUX=DAXYUDFNWXHGBE-RCFOJTTRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474758 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474758 SCANS=199 105.069756 0.032519 108.080795 0.093578 110.096413 0.45393 110.103714 0.044617 115.054245 0.215814 116.049446 0.033293 117.057274 0.193294 118.065201 0.161166 123.080444 0.046053 124.112076 0.033862 129.054779 0.044574 130.065155 0.081915 132.044418 0.384851 132.05249 0.038445 132.080933 0.610578 132.088577 0.059706 138.054962 0.032045 139.075348 0.042492 140.049408 0.040034 142.065155 0.542372 142.073181 0.053701 144.080933 0.109712 158.060043 0.041698 160.07576 1.0 160.084106 0.083112 162.091415 0.032643 172.075836 0.03389 187.086502 0.106804 213.102188 0.027986 241.133484 0.066655 END IONS BEGIN IONS TITLE=CCMSLIB00012474759 PEPMASS=304.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isomalindine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[N@+]1(CC2)[C@](CC(C=CN=C3)=C3[C@H]1C)([H])C4=C2C5=CC=CC=C5N4 INCHI=InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19+,23-/m1/s1 INCHIAUX=KXNXUEUDDUKJMK-DEWVYBRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474759 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474759 SCANS=200 102.045044 0.034863 103.053909 0.175047 115.053238 0.133653 116.055862 0.045839 117.059029 0.223296 118.063927 0.092759 127.053459 0.055346 128.05159 0.139145 129.062256 0.063378 130.064606 0.872708 131.070358 0.231601 132.079269 0.100503 142.064194 0.085425 143.071991 0.235913 144.079834 0.51425 145.082886 0.078511 154.064209 0.089846 155.066879 0.044846 156.079102 0.068915 158.086594 0.062954 159.091171 0.066632 167.071243 0.054367 168.076996 0.062907 169.076233 0.099428 170.082657 0.053336 173.106293 0.03414 183.090363 0.125986 184.095459 0.036002 185.106201 1.0 186.109848 0.143738 203.071793 0.035212 204.079468 0.094481 205.083817 0.029022 216.078857 0.037312 217.087067 0.110591 218.091187 0.101336 219.093491 0.051364 229.077591 0.043825 230.085129 0.070604 231.090729 0.350719 232.096527 0.117931 233.104904 0.042427 242.084229 0.025115 243.09082 0.130172 244.098679 0.131284 245.106125 0.594559 246.112488 0.395905 247.117569 0.078257 256.097961 0.045941 257.105438 0.067057 258.11264 0.046055 259.121185 0.053346 261.137207 0.284251 262.140625 0.070658 273.136444 0.048931 304.17807 0.03464 END IONS BEGIN IONS TITLE=CCMSLIB00012474760 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isomethuenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(C[C@]2([H])CC(C3=CC=CC=C3N4)=C4C(C[C@@]/12[H])=O)C INCHI=InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15-/m0/s1 INCHIAUX=GCVROCDNUNQXAD-GDJCJWFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474760 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474760 SCANS=201 101.038185 0.051644 103.053955 0.150865 105.069519 0.026109 106.064842 0.044636 108.080605 0.079657 109.08828 0.068332 115.054092 0.095058 117.057045 0.062989 117.069305 0.032157 124.111862 0.02694 127.054306 0.058683 128.049271 0.222254 128.060974 0.076054 129.069687 0.100459 130.064941 1.0 130.072205 0.132966 130.087616 0.058769 141.069702 0.030323 142.065094 0.02612 143.072586 0.10833 144.080612 0.179627 144.088242 0.038609 152.061874 0.025223 154.065002 0.165192 154.073044 0.035466 155.072876 0.073219 156.080582 0.069194 158.059814 0.032092 166.064804 0.043752 167.072815 0.493896 167.081299 0.091301 167.101501 0.025019 168.080658 0.275833 168.088928 0.053031 172.075455 0.02666 180.080551 0.410447 180.089005 0.079585 181.088364 0.109611 181.097443 0.025038 182.096207 0.057488 183.067703 0.036173 191.072922 0.043971 192.080627 0.064319 193.088577 0.08087 194.096252 0.230377 194.104721 0.040826 196.075867 0.085862 204.080597 0.100205 205.088455 0.057855 206.096222 0.125197 206.105637 0.026141 207.103546 0.031689 208.112183 0.035163 217.088791 0.026986 218.096405 0.032304 220.111862 0.047101 222.091248 0.031349 END IONS BEGIN IONS TITLE=CCMSLIB00012474761 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isomitraphylline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1 INCHIAUX=JMIAZDVHNCCPDM-NWQITLLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474761 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474761 SCANS=202 104.049149 0.027271 105.069931 0.040178 108.080704 0.081774 109.052086 0.044858 115.054237 0.288448 115.062065 0.030047 116.049362 0.042905 117.057396 0.236833 117.065453 0.025615 118.065094 0.18099 122.023514 0.03848 124.039352 0.184132 130.06514 0.170291 131.073334 0.027622 132.044464 0.549467 132.052292 0.061126 132.080917 0.755534 132.088882 0.087311 132.106079 0.026828 140.049591 0.058233 142.065308 0.634033 142.073517 0.070207 144.044525 0.030569 145.052475 0.026882 158.060135 0.092188 159.067963 0.041376 159.091995 0.029029 160.075851 1.0 160.084442 0.100563 178.085968 0.038724 187.086777 0.156086 201.102493 0.054709 END IONS BEGIN IONS TITLE=CCMSLIB00012474762 PEPMASS=413.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isoreserpiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@@H]2CN3CCC4=C(NC5=CC(OC)=C(OC)C=C45)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19-/m0/s1 INCHIAUX=FGWJRZQNNZVCHR-HAHWVIBASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474762 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474762 SCANS=203 108.080765 0.034431 115.054344 0.03375 130.065048 0.05751 132.080978 0.042113 142.065262 0.032908 143.073059 0.164698 144.080826 0.192264 146.060059 0.142676 158.060211 0.368915 158.068802 0.040657 159.067596 0.060151 160.075867 0.653633 160.084259 0.065347 162.091446 0.083317 171.067917 0.09038 172.075668 0.108386 173.083649 1.0 173.09259 0.080039 173.114532 0.032532 174.055084 0.229877 174.06427 0.027291 174.090698 0.04302 184.07605 0.030573 186.091278 0.042012 188.070801 0.450575 188.080154 0.050402 189.078506 0.498509 189.087997 0.051809 190.086136 0.051636 200.070587 0.028717 202.08606 0.043432 203.094101 0.030726 204.102097 0.743871 204.111237 0.072905 214.086609 0.03625 216.102295 0.038176 222.112244 0.038688 230.118011 0.032098 END IONS BEGIN IONS TITLE=CCMSLIB00012474763 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isoretuline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(CN1CC2)\[C@H]3[C@@H](CO)[C@]4([H])N(C(C)=O)C5=CC=CC=C5[C@]42[C@@H]1C3 INCHI=InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16+,19-,20-,21+/m0/s1 INCHIAUX=IJTKEUDLEABZCZ-YVBRLKKJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474763 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474763 SCANS=204 103.053879 0.028799 105.069572 0.028658 106.065338 0.109697 108.080658 0.142357 110.096497 0.140753 111.080467 0.045726 115.053963 0.070999 117.06665 0.120745 118.065788 0.056138 119.083313 0.02915 120.081329 0.035334 127.054085 0.059041 128.056885 0.044613 129.067505 0.032299 130.065125 0.212106 131.072693 0.03252 132.08046 0.048967 143.073074 0.132797 144.080322 1.0 144.186249 0.05412 145.08461 0.112879 154.065369 0.037574 156.080292 0.075144 157.087189 0.031312 158.095062 0.057836 167.073044 0.08412 168.080093 0.101122 169.082687 0.047122 170.094986 0.050152 171.093979 0.02913 180.08049 0.117391 181.086975 0.058479 182.095062 0.07162 186.092194 0.048279 193.088348 0.040853 194.095703 0.092486 195.10141 0.043447 196.110703 0.046274 204.081146 0.027691 206.095764 0.041217 207.101929 0.031623 208.110901 0.062137 209.116379 0.029709 210.125824 0.037148 218.095474 0.027956 220.111008 0.037182 224.141159 0.029706 234.126236 0.03017 236.142212 0.039972 250.156738 0.035489 268.167847 0.031992 321.195038 0.029963 339.206116 0.240089 340.209045 0.066895 341.221649 0.235955 END IONS BEGIN IONS TITLE=CCMSLIB00012474764 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isorhynchophylline.mgf [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@H]1CN2CC[C@]3(C4=CC=CC=C4NC3=O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\OC INCHI=InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 INCHIAUX=DAXYUDFNWXHGBE-VKCGGMIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474764 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474764 SCANS=205 105.069794 0.034909 108.080673 0.205001 110.096207 0.224941 110.103615 0.026362 111.044083 0.032072 115.054085 0.19677 116.0495 0.033334 117.057137 0.156978 118.064995 0.151588 122.09626 0.027819 123.080391 0.038264 124.111946 0.027923 129.054474 0.04307 130.064926 0.231038 132.044373 0.342245 132.052505 0.039577 132.08078 0.534052 132.088562 0.059438 140.049316 0.035007 142.064941 0.476432 142.073166 0.053691 144.080811 0.143458 154.064987 0.051991 158.059937 0.168115 159.067535 0.032506 159.0914 0.042681 160.075623 1.0 160.084274 0.10253 172.075699 0.089379 187.086533 0.286013 187.096252 0.034376 213.102219 0.075252 237.102066 0.041401 241.133377 0.234392 241.1436 0.030816 265.13327 0.043536 267.14917 0.041027 END IONS BEGIN IONS TITLE=CCMSLIB00012474765 PEPMASS=401.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isorotundifoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@H]1CN2CC[C@@]3(C4=C(NC3=O)C=CC=C4O)[C@@H]2C[C@@H]1/C(C(OC)=O)=C\OC INCHI=InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22-/m0/s1 INCHIAUX=IXWWTVSMMIIIFZ-JCIDKMOXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474765 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474765 SCANS=206 103.054085 0.159932 108.080856 0.11515 110.096344 0.381276 110.103622 0.036592 120.080757 0.135258 124.11187 0.032881 129.054535 0.10603 130.06517 0.352069 130.0728 0.03944 131.049164 0.071373 133.052292 0.135411 134.060013 0.147206 139.075226 0.038046 146.060181 0.039514 148.039246 0.493672 148.047424 0.052294 148.075623 0.50715 148.084503 0.048542 158.060043 0.397295 158.068924 0.043875 160.0755 0.065592 161.046906 0.057762 170.059937 0.027651 174.054993 0.0321 176.070618 1.0 176.07933 0.089115 176.101486 0.033926 188.07045 0.046342 203.081741 0.024836 229.09668 0.029857 285.159302 0.030059 END IONS BEGIN IONS TITLE=CCMSLIB00012474766 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isostrychnine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1CCC2=C(/C(C3)=C\CO)C[C@H](N3CC4)[C@@]54C6=CC=CC=C6N1[C@]52[H] INCHI=InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-4,7,18,20,24H,5-6,8-12H2/b13-7-/t18-,20-,21+/m0/s1 INCHIAUX=BBMRPYMJUQZPKZ-MFIYTLHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474766 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474766 SCANS=207 103.054649 0.031883 105.069267 0.034088 106.065987 0.047429 115.053993 0.091255 116.057045 0.030009 117.065544 0.060904 118.065544 0.032594 122.060585 0.025902 127.054375 0.032769 128.057526 0.064123 129.068848 0.049152 130.065735 0.107866 142.066666 0.028796 143.074707 0.040428 144.080383 0.099839 152.061371 0.030863 154.065979 0.058179 156.080307 0.03728 165.069672 0.059799 166.068527 0.038412 167.073013 0.136459 168.07962 0.077053 169.079712 0.045893 178.074829 0.047555 179.078156 0.040062 180.080872 0.108538 181.086441 0.04107 182.092422 0.034484 184.079193 0.025444 190.070007 0.02977 191.073715 0.157496 192.080139 0.156509 193.08815 0.084457 194.095383 0.074636 196.080765 0.03333 198.091309 0.035442 202.075699 0.042953 203.077011 0.045921 204.080933 0.308713 205.086761 0.152328 206.094559 0.116779 207.100021 0.039862 208.106018 0.030593 216.081192 0.094692 217.088593 0.303746 218.094849 0.217614 219.097244 0.093957 220.083267 0.262347 221.088165 0.078985 222.092255 0.094694 228.080978 0.084471 229.087433 0.060926 230.096176 0.141619 231.101517 0.103851 232.104523 0.122995 233.099869 0.066678 234.097076 0.079864 235.102219 0.032822 241.088669 0.049155 242.096008 0.055584 243.102188 0.054304 244.110153 0.082503 245.111603 0.050312 246.104156 0.118337 247.113647 0.062444 248.1082 0.096291 257.08847 0.068451 258.096008 0.049583 259.104004 0.035494 260.110504 0.057078 261.114197 0.029616 262.122467 0.052795 272.107361 0.117353 273.110016 0.049034 274.120605 0.068892 275.124756 0.028918 289.13504 0.032293 317.16452 0.025366 335.175323 1.0 336.178589 0.276188 END IONS BEGIN IONS TITLE=CCMSLIB00012474767 PEPMASS=550.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isostrychnopentamine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@](C[C@@]3([H])C4=C(C(C=CC=C5)=C5N4)CCN3C)([H])[C@](C=C)([H])C1)C6=C2C7=CC=C(O)C([C@@]8([H])N(C)CCC8)=C7N6 INCHI=InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28-,29-,30-/m0/s1 INCHIAUX=PHLJPJICTIGOKC-RZVVXSKCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474767 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474767 SCANS=208 120.080856 0.098179 122.095444 0.064115 129.069641 0.025428 130.066162 0.076283 131.070724 0.028162 132.079987 0.0258 134.096222 0.038234 143.073288 0.027442 144.080795 0.198102 145.08548 0.034528 156.081131 0.086382 157.085999 0.027723 158.095764 0.067358 159.088409 0.036543 167.073761 0.035057 168.081589 0.05879 169.08287 0.031303 170.058853 0.024631 170.09404 0.042833 172.07634 0.093326 173.081161 0.039238 174.091675 0.034946 180.077942 0.026948 182.095734 0.039304 184.097504 0.034355 185.108612 0.042959 186.093109 0.212348 187.09758 0.075636 194.097382 0.04462 196.077545 0.187971 196.108475 0.031429 197.083649 0.722724 197.205917 0.027797 198.088455 0.274985 199.095749 0.045786 200.106552 0.15297 201.110947 0.044186 208.111465 0.049122 210.093094 0.035937 211.096008 0.02964 212.108475 0.543658 213.112045 0.260076 214.122742 0.26255 215.127823 0.109573 217.134338 0.394159 218.136581 0.15677 224.110931 0.029993 238.124207 0.029281 241.132706 0.052998 242.136688 0.033469 243.149918 1.0 243.285782 0.042974 244.153183 0.468031 245.16507 0.345067 246.169327 0.164385 265.169128 0.045822 266.171173 0.029651 277.139374 0.027077 277.164276 0.05013 278.169403 0.039138 291.151459 0.033812 292.155243 0.024572 298.19223 0.048611 303.147491 0.028565 304.155457 0.037205 305.164764 0.024753 318.162628 0.02666 319.184479 0.046446 320.184906 0.043304 320.209442 0.037839 321.214844 0.03423 350.223694 0.344824 351.227081 0.324461 352.234741 0.060381 353.241364 0.036093 477.276031 0.032034 507.31546 0.042197 508.314728 0.092417 520.314148 0.045012 550.354431 0.036048 551.358582 0.104385 END IONS BEGIN IONS TITLE=CCMSLIB00012474768 PEPMASS=635.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Isosungucine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@H](C[C@@H]2N1CC3)C([C@@]4([H])[C@]23C5=CC=CC=C5N46)=CC([C@@]7([H])C[C@]89C%10=CC=CC=C%10N(C(C=C%11)=O)[C@@]8([H])[C@]%11([H])[C@H]%12C[C@@H]9N7C/C%12=C/C)C6=O INCHI=InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-27,29,34-36,38-39H,15-16,18-22H2,1-2H3/b23-3-,24-4-/t25-,26-,27-,29?,34+,35-,36-,38-,39-,41+,42+/m0/s1 INCHIAUX=CLTKURJLSGQYAV-MGVOARHGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474768 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474768 SCANS=209 108.080864 0.059051 122.09671 0.038441 144.08078 0.030161 220.079865 0.08123 221.083572 0.048216 222.09314 0.039429 232.109253 0.037748 233.107391 0.026807 234.095078 0.040037 236.111221 0.028799 248.115265 0.02471 274.123596 0.095093 275.127228 0.074241 317.165741 0.036069 318.168945 0.030653 345.194061 0.029936 514.248718 0.05317 515.252625 0.143281 516.257019 0.027422 635.340515 0.098803 636.341125 1.0 637.345215 0.253708 END IONS BEGIN IONS TITLE=CCMSLIB00012474769 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Jerantinine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1([C@@]23[H])C=CCN3CC[C@]42C5=CC(O)=C(OC)C=C5NC4=C(C(OC)=O)C1 INCHI=InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1 INCHIAUX=QRYQVCQRVMGDEO-FKBYEOEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474769 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474769 SCANS=210 103.054222 0.045893 105.069717 0.06637 106.064995 0.285063 106.07148 0.058643 107.0728 0.167343 107.084305 0.041299 108.08036 0.380064 108.088867 0.062007 115.053146 0.044377 116.062256 0.042809 117.057617 0.042084 117.069191 0.037333 118.065697 0.064904 119.072647 0.076585 120.080559 0.116686 120.085007 0.029664 121.08857 0.111872 122.096275 0.163937 122.102898 0.034402 127.054558 0.086863 128.049561 0.07675 128.062546 0.027624 129.069931 0.045647 130.064484 0.171242 130.071594 0.041184 132.044357 0.03378 132.080246 0.046897 133.052246 0.028429 134.096497 0.234411 134.104721 0.046025 136.111984 0.335023 136.120239 0.063115 142.065292 0.110673 143.072876 0.113236 143.079376 0.04885 144.080826 0.062042 145.087952 0.065333 146.060654 0.054096 146.097198 0.054298 147.067795 0.078934 154.064774 0.823451 154.071655 0.159262 154.083359 0.036378 154.092804 0.039692 156.043808 0.039027 156.080261 0.205911 156.088715 0.048765 158.059326 0.160424 158.067322 0.037994 158.097992 0.035093 159.06694 0.061229 160.074997 0.061061 161.046616 0.056773 161.058716 0.049276 162.054169 0.028269 162.09259 0.028584 170.059784 0.186087 170.068924 0.041664 171.067688 0.60247 171.077744 0.094286 171.087021 0.03114 171.097168 0.030869 172.075226 0.164389 173.082916 0.11284 173.091385 0.032082 174.054688 0.216703 174.065002 0.047099 174.079849 0.03693 174.091034 0.073947 175.062805 0.072697 176.07045 0.095712 182.059967 0.625236 182.067642 0.109962 182.082306 0.034813 182.092499 0.027992 184.037109 0.041085 184.075745 0.250442 184.083405 0.035179 184.087708 0.028479 185.046387 0.075587 186.055435 0.168808 187.026627 0.034042 187.061859 0.269569 187.070938 0.054535 187.083679 0.031517 188.071091 0.153737 188.080582 0.03708 189.078125 0.049679 190.086151 0.107679 198.054871 0.103935 199.062531 1.0 199.071396 0.214531 199.084686 0.04506 199.095886 0.046356 200.069748 0.268898 200.079468 0.065202 201.041351 0.048096 201.078506 0.460241 201.089355 0.073396 202.049973 0.206517 202.059509 0.039801 202.086212 0.234323 202.096405 0.041666 205.087708 0.030937 206.0802 0.031706 210.054733 0.351234 210.06488 0.060657 210.091095 0.040712 212.070084 0.047869 213.065231 0.03634 213.077606 0.039637 214.07341 0.043856 214.085541 0.572253 214.09639 0.100482 214.107986 0.028515 215.081177 0.047571 215.092804 0.047152 216.065582 0.109671 216.101181 0.196117 216.111603 0.038884 217.097427 0.034743 220.074814 0.032134 222.091385 0.038271 226.084137 0.028659 227.057053 0.265312 227.066208 0.063493 227.080063 0.034409 229.072159 0.045141 234.092484 0.038597 234.128967 0.035419 237.101913 0.028888 239.079681 0.055395 239.118958 0.034476 240.102386 0.027683 241.060104 0.057073 241.069794 0.036188 242.080444 0.143187 246.089539 0.028792 248.106003 0.028518 250.071487 0.029459 250.086029 0.164155 250.096359 0.031294 251.117538 0.104223 251.12883 0.062916 252.100525 0.05094 252.125717 0.048 253.106445 0.029334 261.102142 0.031809 262.086945 0.034039 262.122772 0.032594 263.117706 0.068907 264.087036 0.051348 264.101471 0.109467 264.112823 0.030621 265.096466 0.220426 265.106506 0.060234 265.13208 0.027593 266.117065 0.048489 267.109894 0.064215 267.120148 0.030762 276.102295 0.036557 278.10498 0.126633 278.115051 0.05913 279.112427 0.43065 279.123535 0.131744 279.1362 0.033102 279.148804 0.04549 280.096222 0.037994 280.119415 0.21658 289.133026 0.030059 293.091125 0.031186 293.127808 0.353397 293.144043 0.036553 294.147949 0.058595 295.143677 0.119145 295.153748 0.037739 306.100311 0.061535 307.10675 0.069271 307.119049 0.033995 307.144135 0.042309 308.152496 0.044198 309.158936 0.046545 321.123108 0.231838 END IONS BEGIN IONS TITLE=CCMSLIB00012474770 PEPMASS=415.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Jerantiphylline A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(C=O)CC(C(OC)=O)=C2NC3=CC(OC)=C(O)C=C3[C@]24[C@@]1([H])N(C(C)=O)CC4 INCHI=InChI=1S/C22H26N2O6/c1-5-21(11-25)10-13(19(28)30-4)18-22(6-7-24(12(2)26)20(21)22)14-8-16(27)17(29-3)9-15(14)23-18/h8-9,11,20,23,27H,5-7,10H2,1-4H3/t20-,21?,22-/m0/s1 INCHIAUX=CEHXBZBRVHEPPC-NHNZYLEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474770 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474770 SCANS=211 112.075539 0.528619 112.083244 0.094258 124.075417 0.063667 143.072662 0.0598 154.06485 0.404729 154.072891 0.115255 158.060074 0.04333 170.06076 0.103174 171.067215 0.434243 171.076508 0.074076 174.055191 0.053141 176.071442 0.04924 182.06041 0.383667 182.069229 0.095394 183.067612 0.099243 184.07608 0.04911 186.054489 0.073419 187.062378 0.086241 188.070435 0.094423 189.079056 0.065495 190.085556 0.084153 198.055023 0.072489 199.062668 0.801902 199.071655 0.167209 199.084915 0.043506 200.070709 0.372271 200.080185 0.046211 200.084152 0.044292 201.078064 0.066739 202.085999 0.31023 202.094269 0.078009 210.054855 0.558089 210.064224 0.104461 210.090668 0.078837 212.069305 0.079277 213.077713 0.075714 214.085938 1.0 214.095367 0.199281 214.108353 0.044322 214.116547 0.040117 215.058945 0.041608 215.094955 0.092388 216.06543 0.079071 216.100189 0.048253 217.097351 0.078033 222.089951 0.03936 224.070511 0.058809 226.087326 0.099883 227.057495 0.272605 227.068771 0.064799 229.098358 0.053494 230.081177 0.248609 230.092087 0.052844 234.091278 0.043138 236.106445 0.066133 238.085831 0.061931 239.093338 0.044124 240.101288 0.105321 241.058914 0.044342 241.09903 0.039188 242.080719 0.404729 242.091782 0.081849 243.113098 0.05864 252.101929 0.11559 253.096039 0.040314 253.108673 0.039354 255.074921 0.071661 255.088486 0.048301 255.11113 0.042608 262.108215 0.089519 263.095123 0.039104 264.101624 0.098207 265.098053 0.06513 266.116028 0.051398 268.13385 0.04424 269.09082 0.067379 270.111725 0.044506 274.108002 0.054805 278.116608 0.050538 279.111572 0.05832 280.120392 0.151011 281.091797 0.05768 281.103973 0.083715 281.128937 0.091699 284.115387 0.062542 284.128845 0.060543 285.159271 0.044587 295.144714 0.109863 296.12915 0.073223 297.123169 0.064335 310.130737 0.041784 311.140717 0.059352 313.154541 0.041364 339.131409 0.046721 END IONS BEGIN IONS TITLE=CCMSLIB00012474771 PEPMASS=417.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Jerantiphylline B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]1(/C=C(C(OC)=O)\O)CCCN2CC[C@]3(C(Nc4c3cc(O)c(OC)c4)=O)[C@]12[H] INCHI=InChI=1S/C22H28N2O6/c1-4-21(12-16(26)18(27)30-3)6-5-8-24-9-7-22(19(21)24)13-10-15(25)17(29-2)11-14(13)23-20(22)28/h10-12,19,25-26H,4-9H2,1-3H3,(H,23,28)/b16-12-/t19-,21-,22+/m0/s1 INCHIAUX=VSRDFIMERYCSAX-NLPWEGJLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474771 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474771 SCANS=212 110.096504 0.130026 112.11203 0.026815 118.064636 0.054264 122.096573 0.043381 124.111893 0.477329 124.119316 0.077218 135.031403 0.056674 138.127884 0.030042 146.060196 0.146705 152.10701 0.101839 163.02652 0.172322 163.035233 0.031726 174.055054 0.223455 174.064407 0.033121 178.04985 1.0 178.058228 0.154296 178.077118 0.052152 190.04985 0.065885 191.057205 0.085825 206.08107 0.100505 285.122894 0.024978 301.154785 0.073238 END IONS BEGIN IONS TITLE=CCMSLIB00012474772 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsanone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1[C@@H](C2)[C@@]34[C@@](CC[C@]56C4N2CCC5)([C@@H]1C6)NC7=CC=CC=C73 INCHI=InChI=1S/C20H22N2O/c23-16-13-10-18-6-3-9-22-11-14(16)20(17(18)22)12-4-1-2-5-15(12)21-19(13,20)8-7-18/h1-2,4-5,13-14,17,21H,3,6-11H2/t13-,14-,17?,18-,19-,20+/m1/s1 INCHIAUX=RFDVSXYPLPEIGZ-ZEZCZTIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474772 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474772 SCANS=213 108.080971 0.043871 110.09642 0.20266 110.103821 0.026684 122.096169 0.055641 128.062347 0.026598 129.069809 0.051909 130.065155 0.149736 130.07222 0.027154 143.072601 0.025924 144.080902 0.120066 154.065414 0.042887 155.072784 0.045716 156.081024 0.105818 167.072906 0.144184 168.08046 0.120523 169.08902 0.024827 170.09639 0.105585 180.080856 0.193355 180.090179 0.035733 181.07576 0.043298 181.088623 0.065481 182.084351 0.031537 182.096451 0.055969 193.08815 0.02824 194.096298 0.081603 195.091583 0.351413 195.101044 0.065581 196.099609 0.188114 196.111115 0.062649 197.1073 0.213318 197.116943 0.037031 205.088928 0.039066 206.096313 0.073982 207.104752 0.02627 208.099411 0.026095 208.111877 0.060911 209.107452 0.226371 209.117706 0.032117 210.11438 0.025362 218.095825 0.02743 220.112625 0.054845 223.123062 1.0 223.132736 0.163409 223.152969 0.043818 224.13063 0.350573 224.14061 0.072008 225.138901 0.14608 307.180786 0.094953 END IONS BEGIN IONS TITLE=CCMSLIB00012474773 PEPMASS=487.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsidine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@]12[C@@]34CC[C@]5(C(O)(C(OC)=O)[C@@]46[H])N(C(OC)=O)C7=C(OC)C=CC=C7[C@@]51CCN2C(O6)([H])C[C@@H]3OC INCHI=InChI=1S/C25H30N2O8/c1-31-14-7-5-6-13-17(14)27(21(29)34-4)24-9-8-22-15(32-2)12-16(26-11-10-23(13,24)18(22)26)35-19(22)25(24,30)20(28)33-3/h5-7,15-16,18-19,30H,8-12H2,1-4H3/t15-,16?,18-,19+,22+,23+,24-,25+/m0/s1 INCHIAUX=UYCLHXRXVKWWPD-RQEXANKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474773 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474773 SCANS=214 103.054253 0.081838 109.064896 0.077132 119.049225 0.209132 120.057045 0.04342 121.064842 0.079789 123.044136 0.062404 125.059471 0.037151 129.033554 0.067629 130.065018 0.057113 131.049286 0.068236 135.044281 0.036719 137.060074 0.052007 142.065292 0.042136 144.080566 0.072485 147.044189 0.296696 147.05246 0.040069 149.059769 0.138589 153.054855 0.047334 158.059982 0.046406 158.096664 0.049139 159.044174 0.066636 159.067856 0.080277 160.075821 0.198106 172.075302 0.135457 173.083527 0.291673 173.091766 0.052142 174.09137 0.309543 174.100052 0.045126 181.049072 0.037444 184.075439 0.05514 185.083069 0.04162 186.091385 0.09129 187.098938 0.047219 188.070755 0.070066 188.106796 0.106477 189.102127 0.226068 189.111343 0.038849 194.096481 0.04004 197.070938 0.047637 198.078674 0.070344 198.091171 0.07134 199.086533 0.080388 199.098633 0.045943 200.057846 0.192159 200.069885 0.099874 200.093689 0.04279 200.106812 0.088852 201.102356 0.06219 201.114304 0.07201 206.096588 0.054671 210.091431 0.044897 211.086609 0.098741 211.098022 0.036689 212.07103 0.037441 212.094376 0.064979 212.106552 0.041543 213.10228 0.143604 214.086075 0.038157 214.109833 0.156065 214.120819 0.041112 215.081696 0.675555 215.091705 0.104335 215.117004 0.058421 217.097168 0.052669 218.081345 0.164461 218.093048 0.036998 219.089066 0.228307 222.091522 0.052877 223.099197 0.050905 224.107056 0.124612 225.102325 0.05329 226.0737 0.041183 226.086533 0.043036 227.081512 0.053705 229.13324 0.063225 231.088745 0.048011 232.096893 0.174505 232.108276 0.038828 234.091446 0.052395 235.098923 0.038195 236.106918 0.070347 238.122833 0.046813 239.081818 0.045507 241.097092 0.124927 242.105026 0.050513 243.113159 0.040714 244.097107 0.058481 246.091278 0.038927 246.10022 0.043997 246.113235 0.049408 247.108383 0.054675 248.115341 0.238549 248.126282 0.050011 249.102356 0.0765 250.086349 0.104093 250.12294 0.051437 251.117935 0.081061 252.101746 0.042349 253.13385 0.05087 257.092194 0.068689 258.091919 0.053362 259.107666 0.227379 259.11853 0.04659 260.115112 0.062389 262.086395 0.039614 262.110077 0.040003 262.122589 0.049802 263.118286 0.062852 264.101959 0.068722 264.125824 0.042386 264.13797 0.061731 266.118164 0.0491 268.096832 0.046576 271.107483 0.117967 272.115295 0.116008 273.12326 0.298212 273.135376 0.040452 274.086243 0.06604 274.110199 0.040804 275.094452 0.057448 276.101685 0.061465 277.097717 0.049947 277.13385 0.091499 278.11731 0.051025 279.112823 0.044398 279.149139 0.117186 280.132812 0.039394 282.112946 0.073225 283.120544 1.0 283.131073 0.161598 283.158844 0.052776 285.122772 0.075312 286.086548 0.087873 286.109253 0.046996 287.094269 0.118854 288.101624 0.08154 289.097412 0.041099 289.110077 0.042976 289.133209 0.046795 290.117035 0.077819 291.112701 0.058535 291.149445 0.042654 292.097198 0.055035 300.102417 0.061715 301.097198 0.048009 301.109253 0.05597 302.080658 0.069654 302.104706 0.07025 302.11734 0.057573 303.088684 0.061897 303.112152 0.0539 305.12854 0.122263 306.112335 0.064128 307.14447 0.099988 308.115662 0.064473 309.123901 0.13627 309.134094 0.04226 309.160126 0.059995 310.131195 0.069273 312.10202 0.057715 312.147156 0.050154 313.097565 0.053206 314.080963 0.073829 314.104706 0.067015 315.088531 0.053389 316.097229 0.063334 317.105743 0.044681 317.128693 0.12788 318.112854 0.102227 318.136261 0.054017 319.143982 0.047476 320.127136 0.049212 321.123718 0.178411 321.136292 0.045238 323.138916 0.270198 323.151733 0.060608 328.096344 0.049919 329.104431 0.104362 329.127533 0.043265 330.075989 0.068121 330.100433 0.082633 330.112732 0.165925 333.123596 0.042861 334.108093 0.03675 335.139038 0.222683 335.149628 0.050103 337.154877 0.765202 337.166199 0.131005 339.170898 0.053982 345.124084 0.250266 346.107513 0.081195 363.133728 0.079215 367.165314 0.122109 368.173096 0.08309 373.118439 0.16313 377.150269 0.063103 395.160309 0.097773 455.181488 0.104455 487.207031 0.063356 END IONS BEGIN IONS TITLE=CCMSLIB00012474774 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsidine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34CCN5[C@@]3([H])[C@]67CC[C@]14[C@@]([C@]6([H])O[C@]5([H])C[C@@H]7O)(C(OC)=O)O)C=CC=C2OC)=O INCHI=InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-16(13)26(20(29)33-3)23-8-7-21-14(27)11-15(25-10-9-22(12,23)17(21)25)34-18(21)24(23,30)19(28)32-2/h4-6,14-15,17-18,27,30H,7-11H2,1-3H3/t14-,15+,17-,18+,21+,22+,23-,24+/m0/s1 INCHIAUX=YYPVYHKEQSRCOM-QOXSQSRTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474774 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474774 SCANS=215 109.064598 0.087813 119.0494 0.285435 120.057182 0.092266 121.065262 0.114709 129.033951 0.108365 131.049774 0.116732 137.05954 0.136432 144.081268 0.125436 147.044571 0.420197 149.059967 0.261299 158.094498 0.101099 159.045486 0.125243 159.068451 0.107492 160.075806 0.357582 160.083969 0.090423 172.076279 0.150828 173.083374 0.495768 173.091476 0.135521 174.054855 0.093805 174.091721 0.403078 180.08107 0.10414 181.050323 0.143142 186.091934 0.121916 187.099442 0.148297 188.107422 0.145862 189.102371 0.343823 197.07106 0.158494 198.080109 0.117988 198.090698 0.105857 199.086456 0.131798 199.098267 0.123954 200.058548 0.341901 200.070724 0.265698 200.09288 0.089837 200.107056 0.138051 201.101608 0.106156 206.09729 0.113649 211.08754 0.127623 212.107132 0.104367 213.103027 0.189398 214.109604 0.16117 215.081879 1.0 215.091354 0.206265 217.097458 0.110545 218.081543 0.236071 219.089203 0.398265 222.092194 0.133566 224.069107 0.092747 224.107605 0.175453 225.065796 0.104948 227.083527 0.085919 231.089264 0.102013 232.097366 0.269197 234.090942 0.112857 236.107605 0.138026 238.085739 0.086995 238.123093 0.129446 241.098221 0.279123 241.105545 0.115039 242.079498 0.096193 247.09964 0.136099 247.10759 0.112781 248.11528 0.288683 249.10318 0.128462 250.085571 0.191115 252.100967 0.09258 253.133835 0.115787 257.09259 0.127863 258.091858 0.121147 259.107666 0.529976 259.114441 0.141415 259.120544 0.092356 260.114807 0.136 262.086639 0.116663 263.117615 0.121274 264.102478 0.137158 264.140228 0.095066 266.117065 0.125776 271.106628 0.118257 271.111267 0.117381 272.11554 0.138901 273.123383 0.309167 274.131012 0.161501 276.101959 0.120593 277.132019 0.088566 278.118866 0.098055 279.112701 0.116891 279.149963 0.137399 280.096741 0.089931 282.112518 0.135056 283.120056 0.833888 283.130829 0.199289 285.123627 0.268918 287.092133 0.10915 288.102661 0.171081 289.097809 0.121553 289.132812 0.101024 290.118469 0.158022 291.111633 0.112832 292.096069 0.137284 300.10318 0.110674 302.082367 0.113852 302.107086 0.160942 303.090149 0.114205 303.112122 0.106354 305.132019 0.140551 307.108063 0.09596 307.145782 0.227255 308.127228 0.088027 309.125244 0.138029 309.160126 0.091561 310.130005 0.107982 311.139771 0.102298 313.096222 0.170674 314.0802 0.109335 317.101562 0.126861 317.128357 0.178371 318.11264 0.188919 318.117615 0.142803 319.109741 0.117791 319.119659 0.085517 319.143799 0.086565 320.129181 0.108516 321.124054 0.231782 323.139252 0.279154 325.155853 0.103791 328.096497 0.098163 329.104462 0.14446 330.076874 0.106359 330.100677 0.133389 330.112122 0.197616 334.108521 0.088192 335.140839 0.429026 335.154663 0.093675 337.155609 0.657111 337.167267 0.13293 339.170349 0.087556 341.113434 0.098438 344.129974 0.100763 345.122253 0.351189 346.107269 0.135602 363.133514 0.145587 367.165375 0.198388 368.173096 0.115383 373.120056 0.213239 395.156311 0.107405 395.162964 0.108451 423.157898 0.08977 473.19165 0.097039 END IONS BEGIN IONS TITLE=CCMSLIB00012474775 PEPMASS=473.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsidine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34CCN5[C@@]3([H])[C@]67CC[C@]14[C@@]([C@]6([H])O[C@]5([H])C[C@H]7O)(C(OC)=O)O)C=CC=C2OC)=O INCHI=InChI=1S/C24H28N2O8/c1-31-13-6-4-5-12-16(13)26(20(29)33-3)23-8-7-21-14(27)11-15(25-10-9-22(12,23)17(21)25)34-18(21)24(23,30)19(28)32-2/h4-6,14-15,17-18,27,30H,7-11H2,1-3H3/t14-,15-,17+,18-,21-,22-,23+,24-/m1/s1 INCHIAUX=YYPVYHKEQSRCOM-KXRFWZEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474775 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474775 SCANS=216 106.065704 0.109198 107.073097 0.254355 117.05809 0.054318 118.065659 0.055961 123.043198 0.07358 130.064774 0.059724 132.08017 0.067978 143.072678 0.0581 156.08197 0.086585 158.095963 0.131651 159.066772 0.062662 160.07605 0.08174 169.075821 0.059903 172.075027 0.058186 173.082458 0.13875 174.090958 0.112793 184.074677 0.08893 185.08342 0.113936 186.091049 0.295511 186.100525 0.063574 187.098358 0.103675 197.070496 0.082311 198.090073 0.089794 199.086746 0.129447 200.058777 0.063681 200.072235 0.10552 200.107086 0.206549 201.115204 0.219782 202.087036 0.069563 206.09642 0.05966 209.08429 0.067347 210.089951 0.126012 212.070786 0.084596 212.107117 0.076831 214.086868 0.073196 215.079437 0.11978 218.081985 0.059614 219.088913 0.068497 222.090805 0.088693 224.106522 0.112097 226.084335 0.066756 232.097244 0.130688 234.092804 0.11157 236.107437 0.153682 237.11525 0.055391 238.084259 0.07788 238.12175 0.095025 241.097763 0.112648 243.11377 0.089969 244.097076 0.129854 245.104675 0.065506 247.098572 0.073501 248.105286 0.069981 249.101578 0.141848 249.111603 0.060744 250.086456 0.100302 251.117493 0.075877 252.101608 0.086411 254.120102 0.058345 257.090942 0.079928 259.107605 0.461732 259.120087 0.176308 262.107788 0.060213 262.121246 0.082767 263.11792 0.368131 263.129242 0.07151 264.101074 0.131405 264.137756 0.124284 268.097443 0.062597 275.11908 0.084296 276.090363 0.060507 276.101196 0.07003 277.095886 0.0952 277.133453 0.484813 277.143341 0.07291 277.147736 0.054951 278.116486 0.063824 279.113434 0.076801 279.148315 0.094987 280.096985 0.055115 281.128204 0.080719 282.111847 0.085179 283.120087 0.753201 283.13092 0.166149 284.091034 0.057716 285.123596 0.102057 289.096741 0.094171 290.102997 0.095647 291.112335 0.103906 291.148346 0.061183 293.164673 0.098342 302.105713 0.062238 303.113525 0.076551 305.126923 0.399479 305.13681 0.141864 307.108368 0.054677 307.142975 0.218113 307.153107 0.080518 308.115753 0.070267 308.129211 0.054415 309.122009 0.15575 317.127686 0.083617 317.131927 0.057412 321.122223 0.19443 321.134155 0.067297 323.139709 0.285965 335.138123 0.271654 335.148804 0.089759 337.155029 1.0 337.186218 0.057621 339.171265 0.061969 363.132019 0.080491 367.165497 0.092209 373.117615 0.054076 377.150726 0.081848 395.159119 0.199517 395.170898 0.056162 423.155548 0.056946 455.180481 0.15316 END IONS BEGIN IONS TITLE=CCMSLIB00012474776 PEPMASS=439.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsifine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@]1(N2CCC3)[C@@]34CC[C@]5([C@]6(O)C4)N(C(OC)=O)C7=C8C(OCO8)=CC=C7[C@@]51[C@@H](C6=O)C2=O INCHI=InChI=1S/C23H22N2O7/c1-30-19(28)25-14-11(3-4-12-15(14)32-10-31-12)23-13-16(26)21(29)9-20(6-7-22(21,23)25)5-2-8-24(17(13)27)18(20)23/h3-4,13,18,29H,2,5-10H2,1H3/t13-,18-,20+,21-,22+,23-/m0/s1 INCHIAUX=YEASPMIDQRXWQF-OXXGOWQQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474776 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474776 SCANS=217 105.069923 0.095131 107.04866 0.116749 107.052292 0.049096 107.085449 0.192223 110.095505 0.053943 117.070274 0.062696 132.043365 0.03728 135.080078 0.203328 135.089203 0.040388 136.074936 0.054971 146.061249 0.040374 150.092407 0.047607 158.059753 0.071622 160.039307 0.047395 163.075089 0.299104 163.083481 0.044537 171.056198 0.051117 172.039154 0.095147 172.075562 0.042079 174.055847 0.06985 175.061462 0.052726 176.035339 0.04936 182.061386 0.037899 183.055893 0.047407 186.05571 0.063481 188.106369 0.066475 189.065399 0.048152 190.010742 0.049059 190.01503 0.071234 198.054321 0.053607 198.091522 0.068428 199.050858 0.097892 201.065765 0.104006 202.049667 0.096983 216.028091 0.070523 217.060715 0.13242 220.076019 0.063801 222.089783 0.043025 222.093597 0.057017 224.070862 0.057472 226.050217 0.177727 229.060791 0.126616 229.068726 0.056922 230.045471 0.059448 231.079422 0.03877 232.060242 0.066297 232.112335 0.044294 234.089584 0.050987 236.07164 0.055609 236.10498 0.037622 238.086639 0.216102 238.095551 0.040524 240.066071 0.048241 241.058426 0.055579 242.04422 0.077936 245.055786 0.185378 250.084671 0.057179 250.121185 0.05765 251.079941 0.042554 252.066498 0.053824 256.059662 0.045439 257.055511 0.283332 257.067657 0.072627 259.074829 0.045912 260.069458 0.036803 260.110504 0.070048 262.085999 0.049541 263.079834 0.048809 264.104462 0.050628 265.0979 0.146174 265.109802 0.064522 265.132111 0.044573 266.081787 0.059316 267.074249 0.040268 267.088684 0.055425 268.097443 0.295671 268.11145 0.0459 276.101044 0.042104 277.094818 0.047093 277.107513 0.03903 278.081543 0.04771 278.104584 0.038973 278.116821 0.039388 279.074249 0.088321 279.111694 0.069641 280.084686 0.055603 280.097504 0.127963 281.092133 0.120145 281.101746 0.046859 281.1073 0.052154 282.075012 0.049841 282.099304 0.101651 283.069824 0.03715 290.079803 0.038316 291.075714 0.102141 291.110077 0.057535 292.09668 0.081564 293.091827 0.103533 293.127136 0.292356 293.140472 0.058885 294.076508 0.042317 294.099854 0.043727 294.106903 0.047927 294.113434 0.044578 295.070312 0.0929 295.106506 0.10387 303.110291 0.043387 305.093048 0.059478 306.077057 0.043632 307.071259 0.055693 307.110535 0.113149 308.079193 0.03917 308.093628 0.046299 309.086334 0.824917 309.096802 0.212283 309.122467 0.139454 309.133026 0.111196 309.145111 0.050187 316.099487 0.043303 318.112671 0.054249 319.108246 0.270658 319.121796 0.043743 320.091461 0.120075 320.116272 0.062053 321.086578 0.101935 321.122559 0.52152 321.130676 0.163753 321.157471 0.051057 322.093689 0.045536 323.101898 0.270818 323.113892 0.084886 323.11969 0.037201 323.138428 0.123532 323.152588 0.040052 331.108521 0.043996 333.08606 0.121574 333.095337 0.039343 333.121948 0.052532 333.131378 0.039614 335.10321 0.24283 335.118378 0.037847 335.138092 0.094057 337.118286 0.215762 337.133362 0.041415 349.115753 0.054728 351.133331 1.0 351.160492 0.04322 351.168091 0.045849 351.178833 0.04185 361.1185 0.150065 361.133545 0.036839 365.112518 0.067337 377.112183 0.063516 379.128143 0.607253 379.142578 0.179124 379.15921 0.042113 407.121796 0.07907 END IONS BEGIN IONS TITLE=CCMSLIB00012474777 PEPMASS=455.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsinarine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34[C@@]5([H])N6CCC[C@]57CC[C@]13[C@@](C7)(C([C@H]4C6=O)=O)O)C=CC(OC)=C2OC)=O INCHI=InChI=1S/C24H26N2O7/c1-31-13-6-5-12-15(16(13)32-2)26(20(29)33-3)23-9-8-21-7-4-10-25-18(28)14(24(12,23)19(21)25)17(27)22(23,30)11-21/h5-6,14,19,30H,4,7-11H2,1-3H3/t14-,19-,21+,22+,23+,24-/m0/s1 INCHIAUX=CCUOWHJXVXKSCD-CHOITSHNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474777 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474777 SCANS=218 107.04921 0.098132 107.085274 0.266058 135.080383 0.142793 136.075363 0.078428 163.075821 0.173618 187.0625 0.104036 188.107269 0.064779 190.086166 0.063146 192.065277 0.091466 200.071274 0.06748 212.058792 0.141203 217.061447 0.068635 228.052399 0.148115 229.060608 0.065063 232.060028 0.101265 233.09288 0.125617 242.080231 0.068448 245.092239 0.19137 246.064133 0.06392 246.076324 0.072784 250.085464 0.106279 252.102615 0.0669 253.109528 0.166971 258.075287 0.086031 261.087128 0.236165 261.098877 0.068721 264.103119 0.072846 268.096619 0.121485 273.086639 0.185632 277.098389 0.077407 281.092377 0.064361 282.111145 0.09984 283.105743 0.087235 283.11972 0.070094 284.093475 0.066489 284.127869 0.468411 291.111786 0.068792 292.132355 0.108519 293.091675 0.1517 293.12854 0.069998 294.10025 0.11785 295.107849 0.126477 295.143616 0.077001 296.127625 0.130234 296.150085 0.088374 297.086639 0.075304 297.122437 0.118465 297.135284 0.08142 305.090698 0.065154 305.128479 0.079388 306.101105 0.09239 306.135956 0.086414 307.107513 0.398633 307.11731 0.113836 307.142609 0.071644 308.11496 0.271618 308.127167 0.086227 308.152679 0.072938 309.085938 0.127989 309.091187 0.073534 309.123932 0.207378 309.160889 0.06501 310.107178 0.084461 311.102203 0.29616 311.115509 0.079497 319.108459 0.086089 320.11618 0.07914 321.123688 0.088384 323.101959 0.213211 323.139038 0.308855 324.109802 0.096861 324.121002 0.065409 325.117401 0.533736 325.127655 0.122498 325.153931 0.083828 325.165741 0.084207 333.123871 0.086965 334.131592 0.095312 335.103394 0.070585 335.138428 0.242229 336.121674 0.095169 336.14624 0.351377 336.159424 0.084389 337.118439 0.256855 337.130432 0.064762 339.134033 0.186113 349.11911 0.12142 350.125031 0.06668 351.133972 1.0 351.146271 0.411161 351.167999 0.106938 361.118896 0.076064 362.123505 0.066252 363.133331 0.075649 367.165588 0.607313 377.113556 0.067987 377.148834 0.084545 379.128235 0.396703 393.143982 0.107981 395.159973 0.403062 395.172119 0.119736 END IONS BEGIN IONS TITLE=CCMSLIB00012474778 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@H]1C[C@@]2([C@@]34[H])CCCN4CC[C@]53C6=CC=CC=C6N[C@]15CC2)=O INCHI=InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1 INCHIAUX=IYLRRIUNGGQRTN-NWRWZVFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474778 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474778 SCANS=219 105.069878 0.05295 106.065018 0.030272 108.080925 0.107682 110.096565 0.283221 110.103683 0.048326 115.054527 0.035457 118.065155 0.027069 120.080727 0.069644 122.096458 0.104273 124.111946 0.028161 129.069885 0.061687 130.065247 0.298574 130.072647 0.046461 132.080261 0.030957 134.095963 0.035232 142.065338 0.231729 142.073059 0.047635 144.080734 0.187997 144.089111 0.0397 154.065048 0.167433 154.072601 0.032239 155.0728 0.033706 156.044769 0.026581 156.080612 0.199892 156.08873 0.040767 157.088364 0.068001 158.096375 0.028681 167.072693 0.135609 167.082047 0.027891 168.080826 0.372107 168.089249 0.068708 168.100967 0.025021 170.059998 0.112826 170.096237 0.171455 170.104599 0.033261 172.076263 0.03181 174.091415 0.029594 180.080765 0.289359 180.089752 0.05627 181.088516 0.076458 182.083252 0.028514 182.096252 0.224768 182.104538 0.042878 183.103882 0.066559 184.111481 0.02619 188.070358 0.03374 192.080093 0.035878 193.088776 0.097442 194.096313 0.379196 194.105118 0.059915 195.103333 0.082953 196.075409 0.047614 196.111938 0.431373 196.121002 0.074845 197.107239 1.0 197.115479 0.172137 197.138977 0.057526 202.086243 0.070784 204.080521 0.043715 205.089066 0.050434 206.096146 0.136534 206.10553 0.033321 207.104126 0.156656 208.112 0.294531 208.121475 0.131971 210.127243 0.050513 218.096466 0.055156 219.103867 0.079825 220.111801 0.183577 220.122086 0.02995 221.119537 0.04575 222.127335 0.102821 223.122757 0.198909 223.131348 0.053377 224.13028 0.074838 224.141144 0.02611 225.138535 0.576533 225.147812 0.107234 225.172485 0.02981 234.127319 0.133066 234.136673 0.030576 235.123123 0.056688 236.106415 0.028441 236.130341 0.064346 236.142883 0.075761 237.13887 0.059409 249.138702 0.033135 251.154068 0.147886 251.16449 0.030224 279.149414 0.030929 339.206543 0.146399 END IONS BEGIN IONS TITLE=CCMSLIB00012474779 PEPMASS=365.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Kopsinitarine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC1=CC=CC2=C1N[C@@]3([C@]4(O)[C@@H]5O6)CC[C@@]75C=CCN8C6C(C4=O)C23[C@]78[H] INCHI=InChI=1S/C21H20N2O4/c1-26-11-5-2-4-10-13(11)22-19-8-7-18-6-3-9-23-15-12(20(10,19)16(18)23)14(24)21(19,25)17(18)27-15/h2-6,12,15-17,22,25H,7-9H2,1H3/t12?,15?,16-,17+,18-,19-,20?,21+/m0/s1 INCHIAUX=QIOCCGNLAVFZPA-ARCRHNGHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474779 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474779 SCANS=220 106.06543 0.027872 118.065407 0.029518 120.045197 0.025532 122.060516 0.051587 145.053177 0.053301 146.060638 0.041098 147.044647 0.026265 148.039917 0.118274 154.065567 0.045306 159.068466 0.063427 160.076462 0.218338 160.084808 0.037651 167.073654 0.048455 168.081573 0.027796 174.05571 0.03417 174.092087 0.094365 175.039383 0.03462 180.081787 0.082185 182.060669 0.116906 183.068649 0.035575 186.092087 0.034186 191.074585 0.027694 192.081726 0.058426 193.089432 0.027954 194.097351 0.10362 195.068832 0.101844 195.104874 0.049529 196.07666 0.055028 197.084488 0.141489 197.093338 0.024996 198.09227 0.061021 204.081512 0.079148 205.089615 0.090258 206.097305 0.10988 207.092468 0.032036 207.105103 0.073828 208.076584 0.136624 208.100403 0.087763 208.110352 0.024836 210.092346 0.205267 210.101227 0.067113 220.076691 0.040149 221.084396 0.080602 222.092316 0.138305 222.101852 0.026733 223.100266 0.315421 223.109482 0.053807 233.084045 0.02561 234.092422 0.026187 235.087708 0.057264 235.099426 0.03025 236.095581 0.511676 236.106705 0.205671 236.130875 0.041384 237.115387 0.030724 238.12352 0.16319 238.13414 0.03176 251.119202 1.0 251.128586 0.139184 251.154877 0.061213 END IONS BEGIN IONS TITLE=CCMSLIB00012474780 PEPMASS=545.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lanciferine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(O1)C[C@]2(C3(COC(/C=C/C4=CC=CC=C4)=O)C(OC)=O)[C@@]1([C@]5([H])C[C@H]3[C@@]6(C(O6)C)CN5C)NC7=CC=CC=C72 INCHI=InChI=1S/C31H32N2O7/c1-19-29(39-19)17-33(2)24-15-23(29)28(27(36)37-3,18-38-25(34)14-13-20-9-5-4-6-10-20)30-16-26(35)40-31(24,30)32-22-12-8-7-11-21(22)30/h4-14,19,23-24,32H,15-18H2,1-3H3/b14-13+/t19?,23-,24+,28?,29+,30+,31+/m1/s1 INCHIAUX=XWJQTVCPYQVRPY-PRGYTDRISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474780 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474780 SCANS=221 102.045876 1254.541016 103.053986 147370.703125 104.057343 17367.820312 106.064682 4461.998047 107.07193 2982.459961 108.07962 3532.281982 109.053215 1877.140015 110.05954 970331.3125 110.153984 53652.5 111.062889 90995.203125 112.065269 6058.373047 115.053268 1269.602051 118.064514 3948.053955 119.069992 1146.280029 120.080101 12252.429688 121.08709 8410.521484 122.059258 3891.470947 122.092804 4212.992188 123.067459 4509.611816 124.073975 2310.24707 130.064758 4724.065918 131.048523 210140.09375 132.052094 30763.199219 133.055923 2346.951904 134.059189 1908.042969 136.074524 1158.395996 138.090424 382425.3125 138.195877 13502.450195 139.093765 50101.03125 140.097397 3689.50293 142.064529 5237.375977 143.069672 1466.218018 144.079544 2890.594971 146.059555 1227.411011 148.074585 2404.493896 152.067169 1445.090942 152.102844 1130.234009 154.064835 2792.251953 155.069702 1022.245972 156.079605 2265.153076 160.074585 1420.105957 166.064667 2443.699951 166.079865 1028.984009 167.071808 2853.934082 168.079224 4171.313965 170.06427 1447.655029 172.075882 998.299072 178.08432 10060.769531 179.077286 2736.60498 179.084763 1048.624023 180.079987 9465.425781 181.084457 3191.183105 182.087631 1510.687988 188.069717 3072.681885 191.071808 2354.177979 192.080063 4126.606934 193.086212 3958.478027 194.087112 5492.208008 195.091278 1710.916016 204.079453 3834.611084 205.085541 3523.335938 206.093521 6903.0 207.095978 2862.035889 208.087524 2858.76709 208.103699 1542.563965 209.098358 2455.266113 210.054337 1667.156006 210.090454 978.123779 212.071045 1140.004028 214.084213 1150.668945 216.080063 1007.190979 217.086746 3688.428955 218.093094 7232.503906 219.096146 4568.716797 220.101166 5691.272949 221.105408 4780.576172 222.110214 2702.726074 223.115829 1039.243042 224.06955 2194.763916 224.078278 1670.437988 224.106995 974.623413 225.076019 3373.443115 226.083237 1417.779053 230.092758 1639.5 231.097336 2342.143066 232.102066 3795.805908 233.105728 7759.804199 234.104843 6174.844238 235.118317 5086.176758 236.072769 3224.079102 236.110458 2572.749023 237.079727 1204.215942 238.084518 10989.929688 239.087769 3040.781006 245.106842 1626.004028 246.106583 1941.100952 247.11972 5212.609863 248.117828 2796.50293 249.107162 6274.047852 249.120102 1893.676025 250.110168 2749.666992 252.100647 3151.229004 259.118011 1690.55896 260.112732 1083.857056 261.110504 1274.449951 261.125916 1859.317993 262.109039 1388.204956 263.115875 2138.457031 264.10968 1418.380981 265.127563 1521.660034 266.118958 1302.126953 275.11731 5559.862793 276.118042 2612.509033 277.129669 2365.406982 278.121246 1538.69104 279.134583 998.413208 281.126068 9551.157227 282.128998 3124.168945 293.126892 4296.416992 294.130859 2373.006104 295.137817 1062.526001 296.095612 2099.583984 307.141571 11537.389648 308.144775 4073.217041 309.155609 4277.548828 310.15921 1635.368042 325.151855 2358.601074 335.160583 979.006226 340.132629 1119.688965 353.148651 2155.248047 397.173492 1210.659058 501.200195 3210.143066 502.204224 1795.449951 527.215942 7568.101074 528.218811 4874.223145 529.223145 1319.782959 545.226807 2579.886963 546.22937 1580.05603 END IONS BEGIN IONS TITLE=CCMSLIB00012474781 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Larutienine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H](O1)[C@@]2(C[C@@]1([H])N3C4=CC=CC=C54)CCCN6CCC5=C3[C@]26[H] INCHI=InChI=1S/C19H22N2O/c1-12-19-8-4-9-20-10-7-14-13-5-2-3-6-15(13)21(16(11-19)22-12)17(14)18(19)20/h2-3,5-6,12,16,18H,4,7-11H2,1H3/t12-,16-,18+,19-/m0/s1 INCHIAUX=REGQQJVUWDZCBF-MNXTYGCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474781 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474781 SCANS=222 105.070084 0.028851 108.080544 0.027363 115.054253 0.036901 117.057396 0.028978 117.069809 0.049866 127.053734 0.026545 130.065063 0.142756 130.072632 0.02533 143.072906 0.132643 144.068176 0.034005 144.080765 0.272768 144.088501 0.046291 154.065048 0.034928 156.080383 0.049841 167.0728 0.231318 167.082092 0.041541 168.080536 0.096436 171.091476 0.047414 179.072495 0.027228 180.08075 0.405937 180.089767 0.069856 181.088257 0.126669 182.096207 0.118773 191.072906 0.031795 192.080505 0.10161 193.088638 0.332264 193.097595 0.052121 194.096375 0.257737 194.105515 0.061784 204.080368 0.129636 205.088394 0.115277 206.096268 0.305309 206.105392 0.048924 207.104126 0.242472 207.113434 0.041638 208.112152 0.248185 208.121719 0.050775 217.088165 0.046633 218.096527 0.240764 218.1064 0.035412 219.104065 0.035171 220.112106 1.0 220.120911 0.162292 220.146118 0.114299 222.127609 0.334804 234.127533 0.040202 235.12265 0.074954 249.138275 0.115135 249.148895 0.024544 251.153641 0.033206 END IONS BEGIN IONS TITLE=CCMSLIB00012474783 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Leuconodine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CCC12CCCN3C(=O)C(O)C4c5ccccc5N(C(=O)CC1)C234 INCHI=InChI=1S/C19H22N2O3/c1-2-18-9-5-11-20-17(24)16(23)15-12-6-3-4-7-13(12)21(19(15,18)20)14(22)8-10-18/h3-4,6-7,15-16,23H,2,5,8-11H2,1H3/t15-,16+,18?,19+/m0/s1 INCHIAUX=IPLKUIIZTYHLIU-KGSXOFGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474783 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474783 SCANS=224 106.065109 0.153835 107.072998 0.087441 107.085526 0.056449 108.080772 0.291425 108.087608 0.04774 109.101158 0.235451 110.096283 0.380316 110.103271 0.062853 112.111816 0.053874 115.053932 0.073447 116.049538 0.403399 116.056625 0.067367 117.057045 0.127733 117.069862 0.064891 118.065109 0.6207 118.072037 0.082023 119.085411 0.091517 120.081215 0.089058 121.088814 0.074737 122.096657 0.144033 124.11232 0.160049 128.049454 0.285594 128.060715 0.060643 129.070023 0.250386 130.065125 0.60969 130.072464 0.105796 132.044128 0.046138 134.060516 0.077905 134.096619 0.064019 135.067657 0.05979 136.075562 0.094766 136.11203 0.294663 137.096191 0.159213 142.065201 0.234582 143.072861 0.106955 143.085236 0.063076 144.044479 0.873553 144.052475 0.132671 144.081009 0.220568 146.060257 0.426878 146.067932 0.075716 154.065018 0.164642 155.073212 0.180496 156.080856 0.55554 156.088745 0.077912 157.088226 0.054344 158.096451 0.069366 162.091202 0.053558 164.107254 0.104705 166.065018 0.099177 167.072861 0.247231 168.080597 0.384787 168.089828 0.075877 169.088821 0.187068 169.098022 0.046608 170.059784 0.069762 170.096954 0.40357 170.106415 0.061265 180.080917 0.229065 181.088501 0.152031 182.083847 0.060232 182.096542 0.859223 182.104797 0.169019 183.068039 0.145516 183.089722 0.239414 183.102768 0.098432 184.075424 0.21664 184.111893 0.408179 184.121597 0.078376 192.080093 0.047663 193.087601 0.075475 194.096252 0.113137 195.091965 0.201768 195.103745 0.083593 196.075806 0.124065 196.099625 0.080534 196.112 0.147466 197.085297 0.051656 197.110107 0.164178 198.091415 1.0 198.101074 0.1808 198.114594 0.061687 198.126938 0.137596 206.096375 0.118271 207.103775 0.05294 208.112411 0.104445 209.109543 0.390436 210.091721 0.08583 210.128708 0.094204 211.087494 0.060339 211.12294 0.251541 212.105942 0.116713 222.091187 0.062872 223.08696 0.059912 223.099335 0.057461 223.122864 0.544043 223.132416 0.095357 224.108505 0.143712 225.102203 0.14412 225.138779 0.163016 227.118607 0.055955 234.092514 0.049537 237.10257 0.089907 237.137497 0.05966 238.125595 0.047017 239.117889 0.243643 239.127396 0.049683 241.133499 0.079251 251.118225 0.159203 252.125595 0.173985 255.149551 0.103043 END IONS BEGIN IONS TITLE=CCMSLIB00012474784 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Leuconolam [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C=C2C3=C(NC(CC[C@]4(CC)[C@@]2(O)N1CCC4)=O)C=CC=C3 INCHI=InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m1/s1 INCHIAUX=OXDBJKLQCGAPQX-RTBURBONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474784 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474784 SCANS=225 124.074448 0.035305 184.07431 0.105386 239.116699 0.056094 240.104675 0.041715 251.083145 0.033929 253.131638 0.029929 280.11972 0.240003 281.13385 0.144974 291.147461 0.033007 309.158966 1.0 END IONS BEGIN IONS TITLE=CCMSLIB00012474785 PEPMASS=311.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Leuconoxine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(CCC2=O)CCCN3C(C[C@]4([H])C5=CC=CC=C5N2[C@]413)=O INCHI=InChI=1S/C19H22N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,14H,2,5,8-12H2,1H3/t14-,18-,19-/m1/s1 INCHIAUX=RNBQHSCFWXNVOE-NIKGAXFTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474785 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474785 SCANS=226 103.053925 0.047747 105.069122 0.02707 106.065147 0.026932 107.0858 0.024835 109.101288 0.031257 110.096863 0.028342 112.112106 0.062409 117.057358 0.07661 124.075737 0.141622 124.083878 0.027013 124.112061 0.026923 128.049362 0.156781 128.057983 0.03648 128.062531 0.024587 129.070251 0.066649 130.06514 1.0 130.072937 0.167067 130.083923 0.037175 130.091217 0.032037 131.078659 0.03262 132.080978 0.348772 132.089432 0.06682 137.095795 0.072113 142.065247 0.0312 143.072357 0.06538 144.080933 0.168349 144.089325 0.030404 146.060181 0.238538 146.068253 0.042682 154.06543 0.046873 155.072845 0.052917 156.081177 0.101442 157.088745 0.052998 158.059952 0.085723 158.09613 0.070327 166.065491 0.025194 167.0728 0.125804 167.080963 0.026409 168.08078 0.324303 168.089905 0.053495 170.060089 0.033975 170.096664 0.166122 170.104843 0.038216 171.104248 0.047431 172.112228 0.035787 174.127823 0.082135 180.080612 0.124163 181.088638 0.157266 181.096481 0.041936 182.09671 0.345505 182.106033 0.062107 183.067795 0.04347 184.075745 0.096592 184.111862 0.067512 186.127686 0.089065 193.087997 0.030043 194.095673 0.095526 195.104431 0.053866 196.075943 0.099464 196.111572 0.204906 197.082428 0.036234 198.091522 0.344392 198.126968 0.030097 208.111435 0.102492 209.119522 0.039897 210.090866 0.035398 210.127808 0.086299 212.108429 0.030381 212.143326 0.027051 213.115189 0.07964 222.091751 0.103398 224.106918 0.057731 227.117462 0.048499 228.138123 0.490769 228.148956 0.095708 236.106247 0.059752 237.113861 0.034026 241.133209 0.040364 END IONS BEGIN IONS TITLE=CCMSLIB00012474787 PEPMASS=557.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Leucoridine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@H]1C[C@H]2C[C@]3(CC([C@H]4CC5[C@@]67CCN5C[C@@H]4CC)=C7N(C8=C6C=CC=C8)C3)C9=NC%10=CC=CC=C%10[C@]9%11C2N1CC%11 INCHI=InChI=1S/C38H44N4/c1-3-23-21-40-15-13-37-29-10-6-8-12-31(29)42-22-36(20-27(34(37)42)26(23)18-32(37)40)19-24-17-25(4-2)41-16-14-38(33(24)41)28-9-5-7-11-30(28)39-35(36)38/h5-12,23-26,32-33H,3-4,13-22H2,1-2H3/t23-,24-,25-,26-,32?,33?,36+,37+,38+/m0/s1 INCHIAUX=BPPDUZFXSHMETQ-QRDWOSGVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474787 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474787 SCANS=231 102.031204 0.042011 106.064972 0.131243 110.093597 0.035423 118.064301 0.040103 122.095032 0.09121 124.111656 0.672927 129.067307 0.053684 130.064102 0.264963 131.070404 0.068323 132.0784 0.048193 136.106918 0.068195 143.074005 0.100742 143.083786 0.044932 144.079178 0.580334 154.065155 0.08884 155.074448 0.092475 156.081223 0.152028 158.093094 0.114597 166.061798 0.062473 167.071335 0.228068 168.077499 0.095687 168.0858 0.145916 169.084686 0.080847 170.094543 0.238618 171.091522 0.061534 180.080231 0.705621 181.086029 0.101223 182.096176 0.225934 193.086197 0.077955 194.096375 0.224606 195.098145 0.066522 196.102798 0.040877 204.080658 1.0 206.093613 0.250212 207.097305 0.120416 207.108154 0.042604 208.100769 0.052404 208.113419 0.132487 209.094467 0.038822 209.115509 0.041537 217.090561 0.124943 218.094162 0.170355 219.09584 0.055931 220.111755 0.116196 221.108398 0.123382 222.119415 0.085486 223.122803 0.044735 224.12648 0.038485 225.138519 0.273275 226.140167 0.05502 230.094849 0.053535 231.104813 0.070846 232.109924 0.086785 235.116974 0.052273 236.138901 0.118895 241.080826 0.066141 242.092926 0.079438 244.109909 0.052781 246.125885 0.043399 250.147339 0.057629 251.143341 0.0644 254.090347 0.043346 255.100754 0.056431 256.101349 0.103368 258.122375 0.110078 259.111725 0.054784 260.134277 0.038957 265.166107 0.038491 268.108673 0.042148 274.143646 0.038364 279.183533 0.491715 280.19162 0.075843 282.121063 0.062302 286.156677 0.055403 293.115051 0.056719 301.16394 0.075912 302.184692 0.038544 306.113342 0.060383 307.113434 0.055488 309.132568 0.074163 310.132904 0.051696 319.121277 0.372851 320.130035 0.237498 321.140228 0.083683 323.147949 0.088849 331.124878 0.104676 331.221008 0.036541 332.124756 0.070491 333.130829 0.121446 335.155029 0.634831 343.116791 0.049966 345.13681 0.115414 346.14563 0.073039 347.15329 0.749241 348.15564 0.187085 349.17334 0.226028 359.154846 0.0394 361.155304 0.06504 373.167267 0.056166 375.183929 0.052578 378.196594 0.04241 389.210388 0.04665 390.194183 0.062299 391.207184 0.038077 392.210266 0.103285 434.257233 0.123779 501.282867 0.061294 557.363708 0.741138 558.364685 0.113286 END IONS BEGIN IONS TITLE=CCMSLIB00012474791 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lirofoline A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]1CC2C[C@]3([H])[C@@]1([H])N(CN4C3=C(C5=C4C=CC(OC)=C5)C=O)C2 INCHI=InChI=1S/C20H24N2O2/c1-3-13-6-12-7-16-19(13)21(9-12)11-22-18-5-4-14(24-2)8-15(18)17(10-23)20(16)22/h4-5,8,10,12-13,16,19H,3,6-7,9,11H2,1-2H3/t12?,13-,16+,19-/m0/s1 INCHIAUX=LMCFLZDRZRNFNJ-SNCFKVLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474791 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474791 SCANS=232 103.054382 0.040282 105.070267 0.156424 106.065567 0.070822 107.073433 0.203653 107.085838 0.057791 108.081238 0.062672 110.097115 0.048156 115.05497 0.045086 117.057701 0.341752 117.064751 0.048764 117.070686 0.063173 119.086029 0.142606 121.089127 0.156822 122.097046 0.55521 122.10453 0.089014 124.112808 0.050949 130.065887 0.113657 131.073715 0.141203 132.044937 0.124738 133.053207 0.087712 135.105148 0.057343 136.076111 0.076697 136.112549 0.093735 141.058197 0.04803 142.066177 0.048332 143.074158 0.097801 144.081696 0.059877 145.053146 0.405763 145.06163 0.068876 146.061005 0.108394 147.068481 0.195026 148.075851 0.047993 154.065994 0.269409 154.075302 0.049501 155.073715 0.114195 156.081268 0.043303 157.088821 0.049091 158.060699 0.084981 159.06897 0.133938 160.076508 0.824484 160.084854 0.121529 165.07135 0.041004 166.065857 0.049902 167.073868 0.303403 167.083817 0.071897 168.081711 0.650393 168.090622 0.133027 169.0896 0.608701 169.097794 0.114561 170.060883 0.094593 171.068954 0.043761 172.076874 0.255804 172.085999 0.042667 173.048004 0.161099 173.084412 0.110302 174.092712 0.178112 180.081909 0.473738 180.089844 0.088379 181.089661 0.653133 181.098389 0.128199 182.061111 0.272891 182.069733 0.05335 182.097122 0.167692 183.068939 0.175267 183.10466 0.098091 184.07695 0.203495 185.08461 0.070451 186.091949 0.093012 188.071945 0.148039 188.107788 0.061053 191.07399 0.062288 192.082367 0.226516 193.089523 0.263155 193.100052 0.045608 194.097794 0.406303 194.106476 0.084313 195.069275 0.214964 195.080475 0.078646 195.105103 0.164193 195.115295 0.040504 196.077087 0.575652 196.085983 0.088743 196.112091 0.072236 197.084579 1.0 197.093552 0.1955 197.113281 0.062671 198.092484 0.260657 198.10141 0.058109 199.100327 0.079817 200.107864 0.043092 204.081573 0.199318 204.091156 0.042624 205.090088 0.155371 206.097412 0.229671 206.1064 0.055332 207.069138 0.068016 207.105194 0.13507 208.077164 0.188746 208.087738 0.044968 208.113007 0.21169 209.0849 0.248761 209.094193 0.061304 210.092392 0.731526 210.101181 0.149127 210.125824 0.045689 211.100403 0.38219 211.110229 0.076847 212.072281 0.050345 212.108276 0.628047 212.117889 0.121448 214.124146 0.044687 217.090012 0.068432 218.098236 0.149061 219.105545 0.049916 220.076889 0.145583 220.112793 0.133478 221.084671 0.173899 221.121445 0.044742 222.092606 0.455178 222.103149 0.0921 222.128738 0.175071 223.100616 0.265866 223.109711 0.058466 223.136917 0.093465 224.07196 0.103129 224.10817 0.566645 224.117889 0.104349 225.079437 0.130633 226.087158 0.050068 226.123581 0.075278 232.077515 0.073757 232.112595 0.043583 233.085724 0.065477 234.093033 0.238645 234.10318 0.043204 234.129059 0.056759 235.100464 0.200772 235.111526 0.044133 235.136887 0.058171 236.07103 0.040233 236.108719 0.548442 236.144379 0.049256 237.079071 0.045829 237.115814 0.200316 237.127518 0.047274 238.087555 0.106262 238.123947 0.431663 238.133896 0.059655 239.095383 0.196494 240.103836 0.252064 246.091904 0.063558 247.101089 0.05309 248.108337 0.189419 249.116318 0.08177 250.087357 0.209307 250.098541 0.043701 250.123886 0.236602 250.135223 0.046851 251.132477 0.132845 252.103119 0.110122 252.140228 0.074734 264.104095 0.107566 264.13913 0.059628 266.11911 0.053784 266.156067 0.070103 278.118927 0.044698 END IONS BEGIN IONS TITLE=CCMSLIB00012474792 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lochnericine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(C1=C(NC2=C3C=CC=C2)[C@]43[C@@]5([C@](CC)(C1)[C@@H]6[C@@H](O6)CN5CC4)[H])OC INCHI=InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1 INCHIAUX=AUVZFRDLRJQTQF-KXEYLTKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474792 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474792 SCANS=233 105.067451 2380.458984 106.062714 3983.431885 107.07135 12094.490234 108.078407 123236.703125 109.070747 15742.169922 110.093231 5977.089844 115.051559 23875.179688 117.06041 3391.48291 118.062256 4633.540039 119.071274 2020.302002 120.078827 2408.98291 122.093895 48399.109375 123.077499 2903.188965 124.072578 5689.032227 124.108757 19904.509766 126.08857 5507.415039 127.051498 4044.625977 128.052887 7300.320801 129.06636 6517.013184 130.06279 12875.019531 131.070908 2176.418945 134.094498 7045.018066 138.088776 23103.230469 139.052917 5745.625 140.051254 6964.383789 141.067596 94194.96875 142.064026 20547.189453 143.075363 7314.966797 144.078186 17086.650391 151.052261 3120.38208 152.051331 2655.612061 152.104462 18692.099609 153.056091 15520.830078 154.062866 59162.640625 156.078506 17068.609375 157.085358 4582.092773 158.09108 2690.577881 160.073547 1599.657959 166.063263 16777.609375 167.070999 421117.8125 167.184418 12469.629883 168.078842 1672500.0 168.192337 105357.5 171.091003 2010.046997 178.065125 3047.800049 179.075027 1794.319946 180.079391 10870.599609 181.067871 10555.379883 182.088943 10817.919922 183.089005 6322.616211 184.080948 4162.439941 185.082932 4564.526855 186.091553 2847.212891 191.072006 2279.694092 192.080383 2857.200928 193.086456 7617.637207 194.089264 12892.459961 195.088989 9884.818359 196.075012 182822.40625 197.09201 6331.934082 198.092102 2595.579102 200.105698 12330.860352 204.079712 4065.583984 205.085159 3828.062012 206.092636 10047.990234 207.096191 10459.150391 208.106613 15403.339844 209.107178 7437.926758 210.120789 3255.136963 213.077744 2935.813965 214.085953 2831.931885 217.088348 3603.188965 218.09375 4291.756836 219.096161 5943.486816 220.105408 6010.970215 221.107483 8404.137695 222.119431 9933.668945 223.104935 2747.618896 228.101196 22799.089844 231.097504 2251.437012 232.106812 4084.511963 233.108093 4730.666016 234.113281 5769.621094 235.119446 7563.075195 236.127121 4518.685059 237.120224 4426.168945 238.116638 2250.362061 245.107224 8177.151855 246.118423 4553.300781 247.122452 8893.480469 249.132782 5472.98291 250.12735 2520.083984 259.121429 2728.456055 260.127625 2697.97998 261.127716 1682.295044 263.124207 4723.661133 264.130554 3345.702881 265.144409 2563.883057 275.15213 5660.746094 293.165222 29031.119141 321.161682 2652.270996 END IONS BEGIN IONS TITLE=CCMSLIB00012474793 PEPMASS=371.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lonicerine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C(CN1)\[C@@H]2C[C@@]1([H])[C@@]34NC5=C([C@]3(C2(CO)C(OC)=O)CCO4)C=CC=C5 INCHI=InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1 INCHIAUX=OQJSSGHGITUGKL-MEASUVLSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474793 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474793 SCANS=234 105.071434 1005.335999 106.065697 332925.40625 106.072174 44391.328125 106.085922 16205.290039 107.073532 25067.589844 107.0802 4959.785156 107.094833 1439.041016 108.081505 1191689.0 108.088417 67708.40625 108.096161 75893.476562 108.105606 70548.15625 108.21212 617.259277 108.245934 809.01123 108.294594 705.311218 108.305855 619.034729 108.396057 636.250305 108.546036 728.798218 109.052208 769.398071 109.08844 1548.784058 115.054695 607.680115 117.058022 696.134521 117.070442 925.639526 118.065331 1049.842041 120.081764 1270.344971 122.060486 1712.636963 127.054413 1063.686035 128.063385 822.057983 129.071243 3416.147949 129.079025 633.720215 130.066452 5244.063965 130.074997 791.189514 131.073196 891.338928 132.081543 2962.116943 136.077728 764.026306 141.070404 1653.704956 142.066422 2178.810059 143.073547 5128.854004 143.080338 1027.083008 144.081512 10607.120117 144.089447 2100.779053 153.058487 729.520386 153.069885 665.972778 154.065948 2364.263916 154.086777 687.522583 155.073074 1848.853027 156.081345 6443.946777 156.090836 1492.487061 157.08876 1359.984985 158.097397 9324.310547 158.106705 1453.265991 167.073975 11053.459961 167.083008 2287.628906 167.096176 708.58783 168.082062 33019.480469 168.090057 9954.791016 168.108749 1685.30603 170.061569 651.717529 172.075836 1779.94397 174.093262 1188.93396 179.085434 657.677673 180.081223 1726.678955 181.090759 749.659912 182.097519 1619.592041 184.077072 3106.60498 184.086105 651.656616 186.092575 4515.320801 186.102402 645.571411 191.073318 866.240112 192.081879 1013.632019 193.089264 2028.177979 194.059494 718.25 194.097427 6796.353027 194.107361 1236.807983 196.076553 2458.735107 196.111725 875.418213 200.109009 610.75 204.081314 2453.865967 205.089905 1868.040039 206.096542 2493.240967 206.103073 1052.239014 207.104324 971.63269 207.108002 661.004517 208.114227 1252.187012 212.108475 667.941711 217.088577 873.775879 217.095261 671.979797 218.097855 3235.657959 219.106079 2044.817017 220.078201 2851.88501 220.113037 2371.378906 221.108963 764.765686 221.121475 832.825012 222.092529 2182.058105 223.099487 662.407288 224.108322 1143.671021 230.09787 1141.947021 231.106125 1654.560059 232.113586 2636.62793 232.124771 695.440125 233.084061 1158.472046 233.119141 1196.944946 233.125336 1081.77002 234.126923 3510.570068 236.107925 1045.45105 238.087555 965.825623 240.102402 1008.445007 243.106125 769.502319 244.112366 838.125 246.129028 1087.457031 247.138107 611.243225 248.108322 1220.01001 248.144073 1046.244995 250.124756 863.739929 258.127899 942.363525 262.124298 1418.069946 END IONS BEGIN IONS TITLE=CCMSLIB00012474794 PEPMASS=687.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lumusidine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](C1)([C@@]2([H])[C@@](C([C@@H](C)C3=C(OC)C=C(N(C)C4=C5C[C@]6([H])N(C)[C@@]4([H])C[C@]7([H])[C@@]6([H])COC=C7C(C)=O)C5=C3)=COC2)([H])C8)N(C)[C@]8([H])C9=C1C%10=CC=CC=C%10N9C INCHI=InChI=1S/C43H50N4O4/c1-22(31-18-50-20-33-26(31)13-39-42-29(15-36(33)44(39)3)24-10-8-9-11-35(24)46(42)5)25-12-28-30-16-37-34-21-51-19-32(23(2)48)27(34)14-40(45(37)4)43(30)47(6)38(28)17-41(25)49-7/h8-12,17-19,22,26-27,33-34,36-37,39-40H,13-16,20-21H2,1-7H3/t22-,26-,27-,33+,34+,36-,37-,39-,40-/m0/s1 INCHIAUX=MBUOZOBRETYJPN-IIKXEXMISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474794 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474794 SCANS=235 108.079422 1334.76001 109.064804 1329.359985 122.09568 515.902588 132.080978 1030.571045 144.079391 927.307129 146.097198 810.843994 150.091064 1136.55896 150.09465 753.669922 151.075241 1142.134033 158.093948 695.638977 158.098053 952.823975 162.090057 934.051392 164.107162 1908.859009 170.09613 506.49881 172.111984 980.447327 176.107483 1519.061035 181.087769 997.762024 182.095245 1050.218994 184.11203 2079.947021 190.086868 2333.355957 190.095901 645.122498 192.102036 12970.30957 192.11203 1553.17395 194.116867 554.453613 196.110886 1058.480957 197.106689 3187.354004 197.116257 1000.146973 198.112534 1192.97998 198.127335 1066.324951 199.123611 680.896118 200.106018 545.183716 201.114502 813.396912 202.120911 510.114288 208.111664 561.026306 211.122772 662.776978 212.106522 743.067505 213.138397 2274.751953 223.099716 594.60498 227.13092 2367.900879 238.123444 1442.458008 240.137283 802.147827 250.121033 914.078186 252.139984 515.843872 253.147949 556.450623 254.140701 1528.708984 264.137695 1205.062988 266.117523 1700.196045 269.165131 1361.395996 278.153076 606.072815 281.140533 982.357971 281.149353 521.237915 282.149445 601.256226 293.164459 599.510376 294.147675 532.679688 296.16571 933.284973 321.196228 3774.239014 321.208099 698.88092 324.159424 23946.029297 324.172058 3820.839111 324.187103 1110.248047 324.199982 1015.495972 350.176819 578.174683 363.209015 737.440918 378.191132 1192.110962 393.217438 195949.09375 393.230408 36660.28125 393.262115 10487.040039 393.532227 507.962311 394.239716 648.497375 547.309143 549.152222 687.384338 695.820496 687.395874 898.390808 END IONS BEGIN IONS TITLE=CCMSLIB00012474795 PEPMASS=705.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lumusidine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](C1)([C@@]2([H])[C@@](C([C@@H](C)C3=C(OC)C=C(N(C)C4=C5C[C@]6([H])N(C)[C@@]4([H])C[C@]7([H])[C@@]6([H])COC=C7C(C)=O)C5=C3)[C@H](O)OC2)([H])C8)N(C)[C@]8([H])C9=C1C%10=CC=CC=C%10N9C INCHI=InChI=1S/C43H52N4O5/c1-21(40-27-14-38-41-28(23-10-8-9-11-33(23)46(41)5)15-35(45(38)4)32(27)20-52-43(40)49)24-12-26-29-16-34-31-19-51-18-30(22(2)48)25(31)13-37(44(34)3)42(29)47(6)36(26)17-39(24)50-7/h8-12,17-18,21,25,27,31-32,34-35,37-38,40,43,49H,13-16,19-20H2,1-7H3/t21-,25-,27+,31+,32+,34-,35-,37-,38-,40?,43+/m0/s1 INCHIAUX=OQZLRPXYWMXJCJ-PKQVUFLLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474795 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474795 SCANS=236 108.080887 529.730225 110.09584 558.811584 124.074554 1112.113037 132.080521 482.703705 146.09523 543.724792 148.074509 504.009186 150.08963 530.653076 158.096771 709.574219 164.106827 878.246216 170.097748 657.556274 172.112122 447.851807 176.106644 413.258301 184.111969 1826.490967 190.086365 1574.557983 192.101456 11431.259766 192.110367 1996.281982 192.123718 424.720093 194.115372 436.790497 194.11998 426.246185 197.106812 1482.47998 198.11026 1367.780029 198.114197 653.947571 198.128235 1740.848022 200.104477 428.032104 200.109375 821.038086 201.115509 734.678589 208.115204 433.529114 210.12854 411.411804 212.108078 549.756287 214.121643 708.886719 215.130798 491.256897 220.111008 687.671509 224.105438 541.211426 224.129486 428.944702 226.125 583.571411 227.129868 1860.843994 238.123108 2085.512939 239.118668 912.058228 240.135986 521.793701 251.155289 719.484924 253.132812 464.5 262.158783 447.102295 264.135956 549.413818 266.11618 458.75 267.149078 427.184113 269.164948 1238.136963 278.171021 415.030487 280.133911 685.478516 281.140472 714.25 282.17218 488.232513 294.145844 523.885803 294.149994 448.450012 296.163513 1131.562012 304.132233 559.631287 324.159515 13475.049805 324.171997 2234.945068 324.197845 587.379211 362.174438 1024.45105 363.204102 700.67511 363.208801 675.537781 377.185822 954.728699 378.193634 619.398987 379.197723 1376.829956 392.216064 503.030304 393.18042 710.291504 393.217163 182622.0 393.229065 33449.410156 393.253998 9203.300781 394.252899 520.442078 394.259796 627.129517 420.164978 507.568207 435.228424 431.555511 473.243164 478.964508 542.306641 658.769775 566.3125 491.798615 566.318787 424.571411 656.34082 448.440186 687.389526 535.184082 690.37384 416.0 705.396118 1424.594971 END IONS BEGIN IONS TITLE=CCMSLIB00012474796 PEPMASS=673.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lumutinine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](C1)([C@@]2([H])[C@@]([C@@](CC(C=C(C(C[C@]3([H])N(C)[C@@]4([H])C[C@]5([H])[C@@]3([H])COC=C5C(C)=O)=C4N6C)C6=C7)=C7O8)([H])[C@@]8(C)OC2)([H])C9)N(C)[C@]9([H])C%10=C1C%11=CC=CC=C%11N%10C INCHI=InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,42-/m0/s1 INCHIAUX=YDYVUBYOCQJUBQ-LMLFJIIXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474796 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474796 SCANS=237 107.074081 274.727295 111.08049 323.289307 124.075119 460.391602 144.078323 216.5625 151.075897 279.799988 158.095581 260.064514 164.10611 515.507019 181.089096 361.333313 182.092957 342.384094 182.102829 202.379501 188.10791 250.446396 190.085861 409.456909 192.1008 780.322388 197.106522 940.579224 197.116058 361.355896 200.10083 243.694 200.13028 225.625 210.08783 256.030914 210.126358 212.625 211.014008 264.818207 212.105865 264.003601 225.139496 355.9263 236.103333 260.007385 237.113388 400.240387 238.121323 505.352203 238.127472 283.877594 239.116699 356.204987 241.131271 287.125 250.122696 363.06131 251.157898 223.240402 252.101654 521.626221 252.109924 225.0 253.10675 215.25 253.111588 227.587006 277.105591 206.0625 292.134155 423.409607 295.120056 577.844421 295.1315 242.800003 296.125854 2191.568115 296.137787 426.395691 306.149567 436.0 308.184296 349.371887 309.197357 1900.202026 309.208069 441.273804 319.115051 369.612793 332.153687 233.0 334.141693 465.560303 365.185577 24066.599609 365.197449 5333.817871 365.215271 1124.027954 365.229401 953.384583 365.280762 253.493896 379.203094 644.733826 404.203918 346.054413 473.262726 241.123093 642.333557 255.756302 673.363831 243.556793 673.374939 325.654114 END IONS BEGIN IONS TITLE=CCMSLIB00012474797 PEPMASS=673.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lumutinine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](C1)([C@@]2([H])[C@@]([C@@](CC3=C4C(C(C[C@]5([H])N(C)[C@@]6([H])C[C@]7([H])[C@@]5([H])COC=C7C(C)=O)=C6N4C)=CC=C3O8)([H])[C@@]8(C)OC2)([H])C9)N(C)[C@]9([H])C%10=C1C%11=CC=CC=C%11N%10C INCHI=InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)14-36-41-27(17-34(30)43(36)3)23-11-12-38-28(39(23)46(41)6)13-32-25-15-37-40-26(22-9-7-8-10-33(22)45(40)5)16-35(44(37)4)31(25)20-49-42(32,2)50-38/h7-12,18,24-25,30-32,34-37H,13-17,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,36-,37-,42-/m0/s1 INCHIAUX=DNJGHPRRCVYEAK-USFITAIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474797 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474797 SCANS=238 108.080482 0.055721 112.0755 0.029194 122.096344 0.024996 124.075615 0.511349 124.083031 0.081162 124.095428 0.025668 132.080643 0.108425 132.087891 0.037851 138.091171 0.035948 144.080261 0.133228 146.096619 0.060322 148.074234 0.025264 149.081863 0.026569 150.090851 0.115684 151.075287 0.065687 158.096237 0.226158 158.104263 0.049818 164.105972 0.088359 170.096909 0.0532 172.113251 0.035358 174.09166 0.055004 182.095901 0.151404 184.111313 0.075304 187.123337 0.040023 190.086304 0.149343 190.09613 0.025161 192.101608 1.0 192.110336 0.189408 192.122498 0.050839 192.133041 0.044141 194.096375 0.141359 194.105667 0.031092 196.113464 0.083015 197.107437 0.304448 197.117493 0.056157 198.11348 0.142675 198.124207 0.055107 199.122803 0.10561 199.129288 0.029463 205.088104 0.03011 208.112015 0.155459 208.123337 0.030503 210.091003 0.048109 210.127731 0.069819 212.106689 0.133127 212.115295 0.057942 212.131561 0.038401 213.137177 0.036191 220.112305 0.079819 225.101654 0.099828 225.106964 0.038476 225.140228 0.030369 226.122009 0.034468 235.133667 0.024581 237.139847 0.036105 238.122559 0.16572 238.130432 0.038671 251.153671 0.140308 251.16188 0.033781 269.165192 0.181312 269.175629 0.043496 291.185913 0.044633 296.125702 0.058949 308.183685 0.034952 309.193512 0.063175 321.193573 0.045219 334.143066 0.046366 349.191742 0.027588 365.18576 0.201085 365.197784 0.056481 405.216583 0.038877 441.21817 0.031564 442.219849 0.026465 443.230286 0.038612 459.227539 0.073597 461.242981 0.041992 642.329285 0.045918 672.360901 0.025446 673.376099 0.106675 END IONS BEGIN IONS TITLE=CCMSLIB00012474798 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lundurine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C=C[C@]23CC[C@]4([C@H]5C3)N(C(OC)=O)C6=CC=C(OC)C=C6[C@]45CCN21 INCHI=InChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-9-10-22-17(24)5-6-19(22)7-8-21(20,16(20)12-19)23(15)18(25)27-2/h3-6,11,16H,7-10,12H2,1-2H3/t16-,19+,20-,21+/m0/s1 INCHIAUX=KLGUGGCHIYKHRC-NASSWSRMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474798 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474798 SCANS=239 108.043892 0.957441 108.137573 0.039912 115.054123 0.059981 122.059776 0.396731 127.054222 0.036788 128.059875 0.059421 129.067764 0.048167 130.068039 0.033893 133.049728 0.031891 141.068405 0.040568 142.067337 0.028328 143.074051 0.045882 144.080841 0.090989 146.059875 0.024936 153.069046 0.037797 154.065765 0.155937 155.072952 0.183796 156.079529 0.037668 157.086304 0.042875 158.093231 0.037124 160.075272 0.02976 165.067993 0.026243 166.065079 0.0249 167.072266 0.123346 168.080612 0.181255 169.088608 0.369499 170.095627 0.210831 171.093475 0.037098 172.079407 0.057358 179.07225 0.039198 180.080917 0.067669 181.087494 0.148646 182.059372 0.077215 182.093079 0.166873 183.069031 0.149923 184.073593 0.047162 184.107666 0.130817 185.118835 0.107058 186.091919 0.071103 187.100266 0.039153 196.077988 0.127886 196.107849 0.07566 197.084732 0.315333 197.098633 0.036902 198.091125 0.542823 199.09639 0.033138 210.086533 0.071299 212.106567 0.813228 213.114243 0.384446 214.119125 0.049297 222.091156 0.056719 225.078766 0.054542 226.122162 0.030536 228.138596 0.117692 240.102768 0.34762 241.103317 0.029616 242.08075 0.0503 256.09317 0.050323 257.105042 0.117878 272.128326 1.0 272.274628 0.037894 273.129639 0.035949 335.140228 0.036658 367.165161 0.063981 END IONS BEGIN IONS TITLE=CCMSLIB00012474799 PEPMASS=346.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lyaline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(OC)C1=CN[C@H]2[C@](C=C)([H])[C@@H]1CC3=C4N2C5=C(C4=CC=N3)C=CC=C5 INCHI=InChI=1S/C21H19N3O2/c1-3-12-15-10-17-19-14(8-9-22-17)13-6-4-5-7-18(13)24(19)20(12)23-11-16(15)21(25)26-2/h3-9,11-12,15,20,23H,1,10H2,2H3/t12-,15-,20+/m0/s1 INCHIAUX=JTTRUFOGCIVOCO-NRKGENKXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474799 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474799 SCANS=240 104.049507 0.334868 104.056503 0.031749 105.057289 0.052649 115.054329 0.124351 134.060196 0.060636 142.06517 0.03579 154.065262 0.049857 164.070877 1.0 164.079483 0.067488 164.100967 0.029491 168.068527 0.042824 181.076294 0.076139 182.084015 0.208259 182.093445 0.026011 183.091858 0.480778 183.100754 0.045249 206.083771 0.04036 217.075989 0.025263 218.083984 0.05937 219.091599 0.043186 230.084213 0.032038 243.091904 0.121999 244.099762 0.057673 245.10759 0.209851 245.118286 0.02487 269.107635 0.031557 270.102966 0.038077 299.105713 0.028686 END IONS BEGIN IONS TITLE=CCMSLIB00012474800 PEPMASS=527.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Lyaloside [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C=C[C@@H]1[C@](C(C(OC)=O)=CO[C@H]1OC2C(O)C(O)C(O)C(O2)CO)([H])CC3=NC=CC4=C3NC5=CC=CC=C45 INCHI=InChI=1S/C27H30N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-9,12-13,16,20,22-24,26-27,29-33H,1,10-11H2,2H3/t13-,16+,20?,22?,23?,24?,26+,27?/m1/s1 INCHIAUX=VXUXCAXVQWIEMN-RUJRKKBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474800 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474800 SCANS=241 181.075943 0.026984 182.083893 0.780204 182.091858 0.091738 182.114395 0.039971 206.083694 0.044098 207.091629 0.203151 207.101074 0.038124 208.099106 0.080627 219.091904 0.038518 235.086624 0.498715 235.096878 0.080319 235.122238 0.061027 245.107071 0.036944 247.086456 0.093973 259.122711 0.025263 261.065765 0.157074 261.075592 0.030277 261.10199 0.026652 263.081573 1.0 263.091034 0.108684 263.118225 0.104774 267.112671 0.063198 277.097015 0.111958 277.107178 0.033113 277.133514 0.106746 287.117493 0.061213 287.127563 0.029344 295.107544 0.061444 305.128326 0.189646 305.13913 0.040339 315.112457 0.051923 333.123413 0.051794 337.154358 0.031722 365.149384 0.073943 END IONS BEGIN IONS TITLE=CCMSLIB00012474801 PEPMASS=705.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Macralstonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C(=C5)C[C@@H]6[C@@H]7C[C@H]8C9=C(C[C@@H]([C@@H]7CO[C@]6(C)O)N8C)C1=CC=CC=C1N9C)OC INCHI=InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33+,35-,36-,38-,39-,43-/m0/s1 INCHIAUX=JGXFRVOHTXTCCH-ODTJQGTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474801 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474801 SCANS=242 108.080093 1121.473999 123.0429 658.225525 124.075638 3213.746094 124.084557 503.047302 132.080521 1212.109009 133.065994 502.1828 144.08049 1305.878052 146.096817 760.184082 148.074158 1001.249023 150.089767 1098.459961 151.076004 1305.78894 151.085403 500.424408 158.096161 2386.133057 158.102951 826.202881 162.090912 693.786499 164.107101 1606.498047 172.113647 586.894226 174.091431 624.411621 182.096436 1058.628052 184.111786 3024.968994 190.086304 8114.172852 190.093521 1182.218994 192.101959 10886.169922 192.111328 2823.102051 192.12204 558.280273 192.134537 530.983398 194.098083 1133.47998 194.117126 567.657288 196.112823 696.833313 197.106964 2190.177002 199.123474 523.036621 208.111755 1641.222046 210.128677 510.020386 211.12146 665.085327 212.106247 885.768982 213.116089 2104.01001 213.138748 610.173584 224.106476 1461.139038 237.136932 682.551208 238.123566 585.635498 239.117065 751.144226 239.155273 674.94519 240.12471 1463.900024 240.137283 767.00177 251.154633 2816.64209 252.101166 501.969696 253.109924 663.332397 255.148392 900.659302 266.117157 815.91272 267.124695 1427.687988 269.15976 795.757874 269.169556 553.758972 280.133392 905.540283 282.149353 963.265686 310.144226 13461.780273 310.155792 2701.858887 310.171478 775.0 310.177216 647.391296 310.184357 601.142822 334.172089 582.209229 348.15976 561.141602 349.190643 1317.420044 379.201782 181012.40625 379.213409 35469.96875 379.239288 9770.683594 380.226166 674.680481 503.254303 515.66687 656.342957 500.520813 674.348145 891.937012 687.38501 830.827209 687.397705 774.59259 690.375732 606.142395 705.40155 5207.415039 705.41095 2873.735107 705.422058 1036.581055 END IONS BEGIN IONS TITLE=CCMSLIB00012474802 PEPMASS=643.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Macrocarpamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C\1/CN2CC[C@@H]3C4=CC=CC=C4N5[C@@]3([C@@H]2C[C@@H]1[C@H]5C(=O)OC)/C=C/C6=COC[C@@H]7[C@H]6C[C@H]8C9=C(C[C@@H]7N8C)C1=CC=CC=C1N9C INCHI=InChI=1S/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(27)45-39(40(46)47-4)29(24)20-37(44)41(32,45)16-14-25-22-48-23-31-28(25)18-36-38-30(19-35(31)42(36)2)26-10-6-8-12-33(26)43(38)3/h5-14,16,22,28-29,31-32,35-37,39H,15,17-21,23H2,1-4H3/b16-14+,24-5-/t28-,29-,31+,32+,35-,36-,37-,39-,41-/m0/s1 INCHIAUX=NOKYQXVIWFQLED-HXCLOJFDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474802 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474802 SCANS=243 107.072182 0.063335 108.080498 0.061095 110.094734 0.040356 117.069946 0.048538 120.081856 0.053469 121.089073 0.039156 122.060173 0.055185 130.06485 0.055772 132.079605 0.043074 142.065567 0.080624 143.073318 0.15573 144.080826 0.510518 144.088333 0.103345 154.064407 0.031815 156.080963 0.033729 158.096924 0.432463 158.104874 0.068005 162.090942 0.104309 162.099197 0.036448 167.073669 0.049672 168.080948 0.034514 170.095642 0.199068 170.104309 0.044233 171.091217 0.076627 172.109848 0.095109 172.114166 0.045603 174.090683 0.043264 180.101395 0.047158 181.086594 0.098011 181.097351 0.033078 182.081604 0.030903 182.095871 0.378725 182.105515 0.069919 183.088257 0.033012 184.074127 0.031191 184.11235 0.203725 184.122711 0.04409 185.10611 0.049954 188.070724 0.035056 194.096008 0.294457 194.101334 0.046882 196.112198 0.086655 197.107178 1.0 197.117065 0.117175 197.129059 0.035772 197.13974 0.037972 198.125183 0.035271 199.122711 0.298562 199.133179 0.064042 202.086517 0.870538 202.095184 0.139254 202.107132 0.04071 202.118973 0.039457 205.086105 0.058567 208.112091 0.160428 208.12294 0.031867 210.091766 0.03948 210.116119 0.082283 210.127029 0.109139 210.136703 0.038786 211.114197 0.046076 211.123062 0.249741 212.131302 0.11231 213.137985 0.205429 213.1483 0.059259 214.087448 0.083412 216.100937 0.100351 216.106903 0.036892 218.094559 0.059158 218.100143 0.031236 219.10408 0.057516 220.111053 0.137095 220.120941 0.04077 222.127502 0.055358 223.106644 0.032457 223.124191 0.220955 223.136963 0.045426 224.10968 0.034384 225.138596 0.154044 231.1129 0.08684 232.110352 0.047755 233.12265 0.041317 234.126511 0.098516 235.124283 0.06843 236.129944 0.135344 236.14151 0.055937 237.137283 0.269695 237.145187 0.086123 237.150604 0.060293 240.102707 0.046352 246.127777 0.191275 246.138519 0.033188 248.143463 0.06099 249.139145 0.075346 251.154648 0.162164 251.163361 0.033891 254.117111 0.094037 254.127869 0.033094 257.119537 0.045895 258.126648 0.150166 258.137207 0.049556 260.143158 0.045433 263.153351 0.075949 264.137817 0.118747 264.160034 0.043766 266.113922 0.030696 266.155121 0.032895 268.131287 0.060401 271.137878 0.034929 272.14386 0.144535 272.156799 0.040493 274.122437 0.030872 275.154053 0.045709 276.139496 0.065565 276.174255 0.033721 287.154327 0.04104 289.167175 0.038358 290.154816 0.038106 294.148224 0.082647 295.143768 0.075128 306.14798 0.049965 307.180695 0.844519 307.1922 0.182064 307.205383 0.042573 307.217926 0.049876 319.159119 0.034978 319.178741 0.04758 320.162445 0.040794 322.162842 0.032104 323.17511 0.263152 323.187866 0.05484 326.19046 0.034406 327.181091 0.030909 332.163818 0.259526 332.179871 0.047861 340.165466 0.032429 346.178772 0.034513 348.172974 0.031412 349.190979 0.051343 354.183929 0.073432 354.194427 0.0404 358.183075 0.041237 380.196442 0.043593 384.200409 0.039801 386.172668 0.032327 386.210754 0.054045 387.205627 0.031917 405.230408 0.0333 407.241028 0.038923 414.205627 0.071608 425.26001 0.040225 431.231384 0.052097 439.234772 0.041232 451.23941 0.037975 468.266113 0.035042 481.249573 0.045797 498.274933 0.074995 535.269836 0.034385 540.302124 0.035401 566.319458 0.049832 583.341309 0.353716 583.353333 0.157971 583.37793 0.032747 586.304871 0.030719 595.298706 0.036365 612.320312 0.055566 614.332397 0.032076 626.335266 0.147522 626.346924 0.043589 626.354736 0.035969 643.36322 0.758537 643.41394 0.037655 643.42157 0.042071 END IONS BEGIN IONS TITLE=CCMSLIB00012474803 PEPMASS=327.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Macrocarpine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1[C@@H]([C@]2([H])C[C@@]3([H])C4=C(C5=CC=CC=C5N4)C[C@@](N3C)([H])[C@]2([H])CO1)CO INCHI=InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19)2)16(13)10-24-11/h3-6,11,13,15-16,18-19,21,23H,7-10H2,1-2H3/t11-,13-,15-,16+,18-,19-/m0/s1 INCHIAUX=VTKMAZPMLOELMZ-WVMOBLFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474803 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474803 SCANS=244 103.054054 0.045424 105.069969 0.058317 106.065086 0.039944 107.049004 0.029188 107.085152 0.036741 108.080658 0.140979 109.064636 0.074895 110.096497 0.068313 115.05394 0.065039 117.057014 0.080538 117.069565 0.084134 118.064919 0.05622 119.085938 0.041266 127.054298 0.043374 128.061859 0.063181 129.069656 0.176747 129.076889 0.030621 130.065033 0.753662 130.072647 0.122735 130.091476 0.030967 131.072983 0.156121 132.080902 0.082564 142.065857 0.030916 143.072937 0.155616 143.084442 0.046251 144.080811 1.0 144.088394 0.14552 144.108322 0.043144 154.064957 0.118957 154.073883 0.024996 155.072937 0.179076 155.082748 0.030963 156.080612 0.300206 156.089172 0.043026 158.09639 0.070768 165.069992 0.049741 166.06485 0.028621 166.122711 0.028097 167.072952 0.515185 167.082382 0.100962 168.080917 0.747813 168.089447 0.11819 168.106003 0.030822 169.088776 0.128859 170.096649 0.129891 179.085693 0.031118 180.080902 0.68457 180.089584 0.116074 180.111847 0.030449 181.088593 0.308219 181.096695 0.060285 182.096008 0.301582 182.104431 0.048175 191.072784 0.068685 192.080643 0.112604 192.090561 0.028548 193.088547 0.388991 193.097839 0.070307 194.09642 0.351302 194.105347 0.06365 195.104187 0.089267 196.11264 0.120069 204.080688 0.150164 204.091354 0.028124 205.088211 0.123963 206.096664 0.235444 206.105743 0.04525 207.104111 0.069171 208.112106 0.348394 208.121155 0.063377 210.127396 0.036501 217.088394 0.062098 218.09671 0.17659 218.106476 0.032264 219.103912 0.095376 220.112137 0.109408 221.118912 0.034974 222.128113 0.032566 232.11174 0.065452 234.127808 0.057505 END IONS BEGIN IONS TITLE=CCMSLIB00012474804 PEPMASS=455.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Macrodasine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@]1(O2)[C@@]([C@]3([H])C[C@@]4([H])C5=C(C6=CC=CC=C6N5C)C[C@@](N4C)([H])[C@]3([H])CO1)([H])C[C@@]72[C@@H](O)C[C@@H](O7)CO INCHI=InChI=1S/C26H34N2O5/c1-25-19(11-26(33-25)23(30)8-14(12-29)32-26)16-9-22-24-17(10-21(27(22)2)18(16)13-31-25)15-6-4-5-7-20(15)28(24)3/h4-7,14,16,18-19,21-23,29-30H,8-13H2,1-3H3/t14-,16-,18-,19+,21+,22+,23-,25+,26-/m1/s1 INCHIAUX=PLQILWGOPQNEFW-DIEFOPEZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474804 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474804 SCANS=245 100.075272 0.031039 105.069618 0.063221 107.049103 0.040948 107.07312 0.102347 108.080902 0.048293 109.06498 0.087361 117.069725 0.057053 118.064629 0.045197 120.080856 0.043303 121.064751 0.112892 121.071793 0.02464 122.058632 0.026088 124.075478 0.612693 124.082291 0.130089 124.093468 0.025187 125.059753 0.026031 129.06955 0.030142 131.072144 0.036935 131.084747 0.030885 132.080841 0.109806 133.06485 0.027475 135.081375 0.036299 137.059692 0.033586 143.072922 0.034656 143.085205 0.029162 144.080704 0.929 144.089417 0.262901 144.09964 0.036215 144.109085 0.032635 145.06459 0.044056 147.08017 0.044046 156.080811 0.024895 157.088654 0.106956 158.096252 0.966756 158.104675 0.19056 158.125122 0.035447 161.059769 0.028051 162.091278 0.028709 163.074875 0.038346 167.072601 0.140739 167.083298 0.039948 168.080276 0.08073 169.088776 0.079552 170.096268 0.266759 170.105316 0.050203 172.112045 0.156993 181.087997 0.220235 181.096985 0.048526 182.09639 0.650505 182.104965 0.137611 182.117355 0.026056 183.091202 0.079646 184.11203 0.332908 184.121597 0.053401 185.107407 0.026032 193.088379 0.225219 194.096222 0.460136 194.106186 0.093375 194.11763 0.030386 195.103897 0.641723 196.111984 0.236851 197.115829 0.089129 198.091125 0.033254 198.128616 0.03413 199.122864 0.082451 204.079788 0.030881 205.088211 0.102925 206.096237 0.039029 207.103653 0.150634 207.113739 0.036473 208.11203 1.0 208.121185 0.183528 208.134064 0.046488 208.14447 0.036059 209.106262 0.033199 210.090607 0.040867 210.127258 0.217414 210.137222 0.053307 211.122574 0.070094 213.138962 0.092826 213.150543 0.025106 218.096344 0.073033 219.104248 0.06918 220.111588 0.425059 220.121567 0.300188 220.135437 0.024831 221.108063 0.030574 223.122742 0.099746 224.107208 0.095081 225.138702 0.036518 226.123093 0.031343 231.104034 0.060208 232.111496 0.112233 233.120255 0.064612 234.128036 0.199462 234.137421 0.025575 235.122665 0.069288 236.10704 0.047954 236.141968 0.070548 237.139053 0.092068 238.122406 0.136371 238.133469 0.02961 239.154388 0.123569 239.163666 0.037541 240.137848 0.027268 244.112656 0.03826 245.119766 0.047312 246.127121 0.126872 248.107544 0.032275 248.143066 0.07816 249.137695 0.064771 250.121857 0.038443 250.145691 0.025993 251.154022 0.415751 251.16394 0.102444 256.112915 0.025676 257.11969 0.025961 258.127319 0.067868 259.135925 0.041091 260.143219 0.095054 264.136566 0.048572 264.142029 0.024867 269.120361 0.024791 270.127106 0.027396 272.143158 0.029205 276.138275 0.033877 278.153381 0.03408 292.154633 0.034482 302.154694 0.027153 395.232513 0.030286 END IONS BEGIN IONS TITLE=CCMSLIB00012474805 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Macusine B [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C\C=C1\C[N+]2(C)C3Cc4c([nH]c5ccccc45)C2CC1C3CO INCHI=InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3- INCHIAUX=KRTATNOTKFNEFT-BASWHVEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474805 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474805 SCANS=246 103.054535 0.030713 105.070015 0.074298 106.064919 0.062904 107.072701 0.234498 107.080322 0.025124 108.080269 0.080171 115.054382 0.04535 117.057205 0.104423 117.069969 0.047497 118.064758 0.04719 120.080894 0.192228 121.088608 0.21584 121.096474 0.035459 122.096436 1.0 122.103943 0.144671 127.054138 0.057544 128.049271 0.030925 128.061798 0.173174 128.069778 0.026363 129.069977 0.463232 129.07814 0.064784 130.065292 0.387378 130.072906 0.061171 131.072723 0.213018 131.082321 0.031677 132.080566 0.118316 133.088196 0.066529 134.096573 0.526319 134.104523 0.071235 135.104156 0.2582 135.112518 0.043001 136.112137 0.17586 136.120087 0.025851 137.083527 0.107291 143.07338 0.091366 144.08075 0.331155 144.089111 0.043985 145.088394 0.087937 146.096863 0.121781 148.112167 0.364991 148.120605 0.05069 150.091446 0.030256 152.106918 0.252205 152.116089 0.036704 154.06514 0.074754 155.072952 0.092737 156.080765 0.332441 156.089203 0.062282 158.095901 0.113861 160.112 0.125204 165.070282 0.033071 167.072754 0.143077 168.081131 0.224619 168.089645 0.034302 170.09671 0.044666 180.08075 0.211449 180.089737 0.031728 181.088699 0.070875 182.096985 0.040339 191.072723 0.033296 192.080338 0.090047 193.088608 0.180768 193.098709 0.0293 194.09671 0.186191 194.106613 0.030906 195.104431 0.079305 196.112289 0.031231 204.081223 0.109061 204.092514 0.026503 205.08873 0.084942 206.096298 0.238194 206.10582 0.029629 207.104004 0.140075 208.112274 0.053539 217.088943 0.102606 218.096313 0.121959 219.103912 0.043385 220.11261 0.10435 222.127075 0.052526 230.096329 0.155326 231.104095 0.044371 232.111877 0.076843 233.107422 0.030878 233.119293 0.027551 234.128082 0.031609 244.112091 0.147607 245.120285 0.027201 246.12677 0.025362 247.12294 0.122648 261.138428 0.129145 275.154388 0.054224 279.149384 0.025328 END IONS BEGIN IONS TITLE=CCMSLIB00012474806 PEPMASS=304.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Malindine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[N@+]1(CC2)[C@](CC(C=CN=C3)=C3[C@@H]1C)([H])C4=C2C5=CC=CC=C5N4 INCHI=InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19-,23+/m0/s1 INCHIAUX=KXNXUEUDDUKJMK-CUKRAGERSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474806 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474806 SCANS=247 102.046135 0.032038 103.054649 0.163802 115.05481 0.13352 116.056961 0.04775 117.060516 0.218673 118.065132 0.095324 127.054482 0.059515 128.052887 0.147646 129.063263 0.065841 130.065918 0.849118 131.071518 0.21611 132.08049 0.098489 142.065277 0.086759 143.073273 0.226222 144.081375 0.525756 145.084473 0.079327 154.065399 0.093738 155.068985 0.042361 156.080505 0.074797 157.08429 0.025131 158.088776 0.063305 159.092529 0.068521 167.072952 0.05263 168.078308 0.061745 169.077591 0.105258 170.083755 0.058291 173.108109 0.032885 183.092422 0.115478 184.097321 0.031169 185.107834 1.0 185.227158 0.037439 186.111465 0.14794 203.074203 0.035892 204.081253 0.097461 216.080353 0.040839 217.08873 0.115791 218.093491 0.103435 219.095764 0.053613 229.080246 0.044136 230.087219 0.075137 231.092804 0.332721 232.098419 0.105364 233.107544 0.0413 242.086182 0.03014 243.092834 0.142381 244.100983 0.130175 245.108353 0.607002 246.114716 0.385195 247.119858 0.069236 255.091629 0.033124 256.100281 0.063529 257.107513 0.080234 258.113922 0.053874 259.123749 0.050309 261.139679 0.271642 262.142975 0.062301 273.138794 0.05962 304.182739 0.024618 END IONS BEGIN IONS TITLE=CCMSLIB00012474807 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=C-mavacurine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[N+]1(CC2)[C@]3([H])C4=C2C5=CC=CC=C5N4[C@@]([H])(CO)[C@@](/C(C1)=C\C)([H])C3 INCHI=InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3-/t16-,18?,19-,22?/m0/s1 INCHIAUX=HFLUPWJGJPYITM-GTGFZELSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474807 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474807 SCANS=248 105.069664 0.099948 108.080711 0.145092 120.080772 0.245142 122.09623 0.097788 129.070007 0.097192 130.065109 0.381313 131.072983 0.134418 132.080719 0.102805 143.072968 0.124567 144.080795 0.383087 146.096436 0.128708 156.080795 0.108137 167.073029 0.263435 168.080902 0.185713 180.080811 0.396968 181.08873 0.21392 182.096497 0.102463 192.080826 0.139446 193.088577 0.437464 194.096405 0.355408 204.080826 0.234023 205.088547 0.174864 206.096512 0.438425 207.10434 0.574444 208.11203 0.229444 217.088547 0.311249 218.096512 0.45882 219.104233 0.161766 220.112167 1.0 222.127838 0.420456 230.096344 0.151748 231.104187 0.103476 232.112091 0.559082 234.127808 0.328288 246.127686 0.117466 END IONS BEGIN IONS TITLE=CCMSLIB00012474808 PEPMASS=283.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Melonine [M+H]+ PI=Le Pogam DATACOLLECTOR=Tape Kouame SMILES=CC[C@]12CC[C@@]34[C@@](C5=CC=CC=C5N4)([H])CC[N@@]([C@H]3CC2)C1 INCHI=InChI=1S/C19H26N2/c1-2-18-9-7-17-19(11-10-18)15(8-12-21(17)13-18)14-5-3-4-6-16(14)20-19/h3-6,15,17,20H,2,7-13H2,1H3/t15-,17-,18-,19+/m0/s1 INCHIAUX=ZUMYWJFWERTVPU-DSLXNQLJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474808 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474808 SCANS=249 115.054131 0.341317 117.060783 0.211802 128.054626 0.226998 129.065277 0.150554 130.064789 0.368814 142.064606 0.131152 143.072342 1.0 144.079544 0.228786 154.064911 0.157369 156.079819 0.338393 157.087799 0.146898 167.072357 0.379449 168.076218 0.343615 169.076645 0.489924 180.079468 0.314396 181.077194 0.445745 182.090134 0.281462 183.091919 0.438033 193.085968 0.157256 194.094666 0.210778 195.09166 0.428416 196.101349 0.177962 206.092499 0.128968 207.094894 0.152055 208.106506 0.167939 209.107117 0.766262 221.107025 0.205306 223.121933 0.234249 235.121277 0.109042 251.152939 0.118747 253.168488 0.109255 END IONS BEGIN IONS TITLE=CCMSLIB00012474809 PEPMASS=703.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Melosuavine E [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=C([C@@]23[C@@H]4[C@](C=CCN4CC3)(CC)C1)NC5=C2C=C([C@@]6([H])C=C[C@@]([C@@H]7N6CC8)(CC)CC(C(OC)=O)=C9[C@]78C(C=CC=C%10O)=C%10N9)C(O)=C5 INCHI=InChI=1S/C42H46N4O6/c1-5-39-12-8-16-45-17-14-42(37(39)45)27-19-23(31(48)20-28(27)43-33(42)24(21-39)35(49)51-3)29-11-13-40(6-2)22-25(36(50)52-4)34-41(15-18-46(29)38(40)41)26-9-7-10-30(47)32(26)44-34/h7-13,19-20,29,37-38,43-44,47-48H,5-6,14-18,21-22H2,1-4H3/t29-,37+,38+,39+,40+,41+,42+/m1/s1 INCHIAUX=GLWALLILRDRCHZ-BXAZNEECSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474809 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474809 SCANS=250 105.068428 0.029177 115.053726 0.030912 130.062668 0.062391 141.069305 0.041512 143.07309 0.035322 144.079605 0.100256 154.063309 0.034767 156.077042 0.053516 161.060699 0.040497 166.062347 0.025435 167.072006 0.306659 168.080353 1.0 169.083801 0.076374 170.092529 0.085452 171.097504 0.109391 180.080536 0.064437 181.085571 0.046857 182.095367 0.058698 183.096298 0.027488 192.081253 0.038934 193.087708 0.075893 194.094193 0.108211 195.09758 0.065855 196.076263 0.195645 202.08519 0.028377 204.079224 0.050595 205.085281 0.034193 206.094604 0.080537 207.099365 0.045622 208.110855 0.069535 214.082184 0.029981 217.085388 0.028213 218.094299 0.05054 219.092773 0.066918 220.103516 0.090289 221.11377 0.056025 222.092636 0.026852 222.120026 0.059488 223.091095 0.041394 223.114868 0.028359 226.0858 0.027882 228.10112 0.28333 229.101044 0.048601 230.114288 0.156579 231.101044 0.072153 232.10965 0.084671 233.113205 0.056155 235.12265 0.048217 236.109161 0.04816 238.124161 0.042801 240.098068 0.045838 241.106812 0.02799 242.102264 0.039033 243.096741 0.039386 244.104004 0.042832 245.11058 0.072203 246.121033 0.06466 247.125702 0.048224 248.109787 0.08229 248.131363 0.029466 249.131866 0.073729 250.134979 0.031159 255.118134 0.046678 256.101135 0.024945 257.109497 0.044633 258.119171 0.07807 259.120117 0.156614 260.129395 0.117529 266.114502 0.046626 268.124481 0.03698 269.107025 0.028239 270.117249 0.030259 271.127747 0.075366 272.130096 0.056695 273.137573 0.072685 274.127594 0.027464 275.117828 0.047373 280.132141 0.060839 281.128235 0.025034 283.126343 0.032992 285.133423 0.081449 286.144318 0.05723 287.11145 0.025682 287.149963 0.158806 288.153778 0.073332 289.160156 0.030056 295.128143 0.029184 299.141571 0.066869 300.14621 0.030696 301.15741 0.025341 304.126923 0.032243 307.14093 0.039396 309.160461 0.03297 313.132782 0.046962 315.144501 0.055647 319.146942 0.028798 331.145477 0.034342 333.157227 0.037432 345.154144 0.066529 346.162109 0.028211 347.1745 0.48338 348.171509 0.038845 351.16626 0.025952 359.175964 0.076455 361.187866 0.035802 362.181641 0.068336 363.175903 0.025053 365.183716 0.069767 374.179382 0.032536 375.166718 0.047013 377.187744 0.033042 441.2146 0.114265 459.224213 0.030137 477.2229 0.029738 607.287476 0.03891 653.309509 0.056646 671.31958 0.109474 685.342834 0.046784 703.345825 0.0663 END IONS BEGIN IONS TITLE=CCMSLIB00012474810 PEPMASS=285.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mersicarpine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(CC1)N2C3=CC=CC=C3C4=NCCC[C@@]1(CC)[C@@]24O INCHI=InChI=1S/C17H20N2O2/c1-2-16-9-5-11-18-15-12-6-3-4-7-13(12)19(17(15,16)21)14(20)8-10-16/h3-4,6-7,21H,2,5,8-11H2,1H3/t16-,17-/m1/s1 INCHIAUX=JOMCYMUBCISXNJ-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474810 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474810 SCANS=251 104.04892 0.077555 106.064835 0.111699 108.080696 0.072814 109.088326 0.113344 110.096321 0.047795 115.054207 0.088701 116.049393 0.069924 117.057243 0.213413 118.064766 0.104822 120.043922 0.104705 124.075294 0.155118 124.111977 0.730614 124.119041 0.108741 127.054077 0.051496 128.049362 0.074435 128.061829 0.071767 129.069839 0.154527 130.064987 0.474572 130.072266 0.096439 131.060165 0.069106 131.072906 0.042236 132.044113 0.168447 132.068039 0.110014 132.08078 0.059181 134.059479 0.041879 141.070343 0.042956 142.065414 0.050627 143.073135 0.283451 143.082092 0.04419 144.080856 0.141522 145.076004 0.173126 146.060013 0.065746 147.055069 0.085092 148.062851 0.057508 154.064941 0.174477 155.073105 0.1145 156.067902 0.076237 156.080521 0.295416 156.089081 0.052063 157.075806 0.125206 157.088318 0.062807 158.059967 0.096501 158.09642 0.352248 166.065231 0.09998 167.072891 0.444604 167.082397 0.096733 168.06813 0.046569 168.080505 0.370337 168.088455 0.065869 169.076096 0.480201 169.086258 0.098427 170.059845 0.057167 170.08342 0.05087 170.096176 0.135526 171.091522 0.089494 172.075363 0.061198 172.099396 0.057565 180.080658 0.417676 180.089996 0.061834 181.076141 0.091199 181.088379 0.185638 181.097778 0.04478 182.08374 0.297338 182.095581 0.186872 183.068054 0.100394 183.091599 0.669878 183.101196 0.123471 184.075684 0.359272 184.084564 0.05858 184.099609 0.250097 184.110947 0.11837 185.107773 0.0672 186.091049 0.096851 193.088303 0.064536 194.096298 0.291143 194.105469 0.048577 195.092148 0.190959 195.102417 0.048066 196.076309 0.077329 196.099304 0.109883 196.111603 0.103167 197.106934 0.256568 197.116776 0.046492 198.091522 0.092934 198.114975 0.1353 199.086288 0.162959 201.102478 0.050705 201.138763 0.049084 204.080688 0.079248 209.107559 0.150298 210.091003 0.113572 211.087021 0.053178 211.122818 0.217812 213.138 0.071052 215.117523 0.063863 222.091141 0.138374 223.086548 0.191663 237.102295 0.203874 238.109818 0.062474 239.117844 1.0 239.127502 0.167834 239.151657 0.044894 255.112732 0.043725 END IONS BEGIN IONS TITLE=CCMSLIB00012474811 PEPMASS=505.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mersidasine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@]12CC[C@]([C@@]3(O)C(OC)=O)([H])[C@](C4=C(N3C(OC)=O)C(OC)=CC=C4)([C@]25[H])CCN5CC[C@@H]1O)=O INCHI=InChI=1S/C25H32N2O9/c1-33-15-7-5-6-14-18(15)27(22(31)36-4)25(32,21(30)35-3)16-8-10-24(20(29)34-2)17(28)9-12-26-13-11-23(14,16)19(24)26/h5-7,16-17,19,28,32H,8-13H2,1-4H3/t16-,17+,19-,23+,24-,25-/m1/s1 INCHIAUX=QLKIEYHPCSAOJT-SKBSOHQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474811 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474811 SCANS=252 120.0812 0.174113 132.081085 0.278911 134.060577 0.241949 134.097488 0.227422 149.058975 0.156145 162.054688 0.484706 162.059753 0.181141 173.081924 0.21065 174.091125 0.149875 176.070312 0.242469 184.075806 0.146495 188.070724 0.167976 188.106949 0.28216 198.092133 0.19372 200.06955 0.213434 210.093475 0.349189 210.101852 0.151106 212.106522 0.167834 214.086121 0.190181 215.081207 0.343392 223.099167 0.207296 224.107193 0.246396 225.078323 0.180227 227.081284 0.506693 228.101913 0.150282 229.097549 0.37007 232.094284 0.179056 236.071808 0.217033 236.10759 0.231054 237.078339 0.179235 237.112671 0.149742 238.0867 0.205299 238.125275 0.158783 239.081009 0.150502 250.086029 0.208344 251.081772 0.209456 251.118057 0.19927 252.101456 0.30603 252.105988 0.175417 252.140396 0.19975 253.09671 0.486454 254.080795 0.202719 258.082672 0.147908 261.124512 0.195047 262.088623 0.162219 264.066406 0.176725 264.10144 0.355929 265.071716 0.152253 265.099335 0.28363 265.109222 0.225246 266.081238 0.234771 266.1138 0.151386 266.119568 0.150678 267.111115 0.157016 268.09726 0.397096 269.102966 0.214829 270.112671 0.435816 275.080841 0.160255 277.097412 0.215436 278.116028 0.160859 279.109589 0.247055 279.149139 0.217798 280.095398 0.378361 280.117767 0.191685 281.129791 0.250941 284.091705 0.212705 284.129395 0.260071 284.136749 0.157573 289.096893 0.200753 289.131592 0.184199 291.113037 0.238125 293.128601 0.358317 293.140259 0.155328 296.088318 0.164027 296.128815 0.169201 307.106201 0.214497 307.142853 0.624991 307.14801 0.370084 309.155579 0.167013 309.16214 0.260543 310.107422 0.147039 312.119415 0.223921 317.128296 0.367839 319.143768 0.163201 324.083527 0.228353 325.120117 0.163733 325.155853 0.177567 328.116241 0.185775 328.122406 0.15362 333.126709 0.153112 335.139435 0.909603 335.153931 0.181138 337.11908 0.181544 337.127533 0.192226 337.153656 0.2516 339.168182 0.167231 340.117615 0.215944 341.151703 0.211155 351.134552 0.160428 353.150848 0.223095 363.135254 0.186589 367.165405 1.0 367.173584 0.383043 381.140167 0.189274 385.174469 0.283324 395.160156 0.397799 427.178223 0.151607 455.180634 0.371802 END IONS BEGIN IONS TITLE=CCMSLIB00012474812 PEPMASS=445.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mersilongine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1c2c([C@@]34CCN[C@]1(C(OC)=O)[C@]3([H])CCC(C(OC)=O)=C4)ccc5c2OCO5)=O INCHI=InChI=1S/C22H24N2O8/c1-28-18(25)12-4-7-15-21(10-12)8-9-23-22(15,19(26)29-2)24(20(27)30-3)16-13(21)5-6-14-17(16)32-11-31-14/h5-6,10,15,23H,4,7-9,11H2,1-3H3/t15-,21+,22-/m1/s1 INCHIAUX=GNFYUVRTHDXQNH-KBJGYGKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474812 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474812 SCANS=253 103.054771 0.256384 103.061531 0.055665 104.050514 0.03346 105.070564 0.175678 105.077202 0.039039 106.064537 0.035426 115.055298 0.038602 117.058228 0.063693 117.070969 0.034718 118.065842 0.046649 119.086723 0.172517 121.064995 0.043011 130.065933 1.0 130.073853 0.179658 130.08432 0.05085 130.092911 0.063319 131.04924 0.122919 131.073822 0.351244 131.08226 0.068 132.08194 0.220614 132.08992 0.051261 144.081635 0.036469 146.059677 0.054045 147.06749 0.067162 147.070648 0.056801 150.055191 0.042417 158.060944 0.577069 158.070801 0.121278 158.081314 0.03308 162.056412 0.079123 162.09288 0.237002 162.101364 0.033166 163.07666 0.123222 164.049011 0.032351 165.069855 0.047801 166.065826 0.087715 166.076584 0.037274 167.073715 0.083122 168.080688 0.059464 175.0634 0.113089 176.035294 0.164637 178.066223 0.038899 180.082565 0.065623 182.061935 0.113503 182.095612 0.04654 184.039322 0.039887 184.078018 0.031523 188.07225 0.054971 190.066833 0.061005 190.087357 0.681268 190.097183 0.156518 190.110077 0.038454 190.120087 0.035204 191.073593 0.032992 192.08194 0.07536 193.052917 0.033613 193.06636 0.051181 194.060822 0.073675 194.098145 0.041721 195.0681 0.033868 196.075562 0.124432 197.084915 0.05968 198.05748 0.048466 204.081573 0.03218 206.06102 0.039218 207.05632 0.038749 207.068604 0.03798 207.093491 0.150935 207.103363 0.030881 208.076279 0.09244 208.100418 0.067993 209.086151 0.041092 210.054611 0.077388 210.091461 0.054754 212.073151 0.072163 218.06041 0.049811 218.082443 0.11785 219.093719 0.054973 220.040665 0.035665 220.076828 0.167515 220.085922 0.045325 221.083633 0.049032 222.056702 0.076774 222.094543 0.064231 224.071915 0.24096 224.079819 0.048341 224.10701 0.039765 234.057205 0.042414 235.087616 0.235482 235.093231 0.066509 236.072205 0.112668 236.095505 0.038294 237.068375 0.039086 237.079559 0.043377 237.104309 0.234138 237.11441 0.036893 238.052597 0.040822 238.087677 0.209939 240.067383 0.112682 240.103104 0.043471 241.074463 0.094756 247.087006 0.086684 248.072693 0.113272 249.077927 0.064227 249.104401 0.096744 250.051651 0.093977 250.060837 0.033587 250.076859 0.066191 250.087112 0.115015 250.109848 0.101352 251.060532 0.032646 251.084717 0.049457 252.06749 0.055538 252.103195 0.050738 253.073151 0.034248 254.081635 0.056592 254.085236 0.049408 256.097565 0.034872 263.084015 0.152368 263.094238 0.032002 264.066742 0.043828 265.062805 0.114408 265.07309 0.049581 265.09848 0.31716 266.081665 0.136295 267.115356 0.13118 268.095581 0.037447 275.084686 0.041762 276.067047 0.086986 277.100922 0.037312 278.069733 0.085893 278.081665 0.034194 279.081207 0.043382 282.078857 0.126802 284.093811 0.156403 284.101166 0.03556 291.078461 0.044147 292.061432 0.042783 293.093781 0.952546 293.121155 0.050406 293.130127 0.050637 294.102692 0.037071 295.109894 0.307986 295.12088 0.086598 296.093933 0.087862 298.072479 0.064624 298.109528 0.035691 300.086548 0.048289 300.092468 0.038464 321.087952 0.114996 321.098358 0.041054 325.120819 0.165681 353.117645 0.036879 END IONS BEGIN IONS TITLE=CCMSLIB00012474813 PEPMASS=503.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mersiloscine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@@]34CCN5C[C@H]6OC([C@]([C@H]6O)([C@@]45[H])CC[C@@]3([H])[C@]1(C(OC)=O)O)=O)C=CC7=C2OCO7)=O INCHI=InChI=1S/C24H26N2O10/c1-32-20(29)24(31)14-5-6-23-17(27)13(36-19(23)28)9-25-8-7-22(14,18(23)25)11-3-4-12-16(35-10-34-12)15(11)26(24)21(30)33-2/h3-4,13-14,17-18,27,31H,5-10H2,1-2H3/t13-,14-,17+,18-,22+,23-,24-/m1/s1 INCHIAUX=ZWZHWBIJDFMLEY-JOHSXMEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474813 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474813 SCANS=254 106.065819 0.040588 108.081299 0.051227 118.066109 0.036824 119.073891 0.065864 120.081772 0.162933 120.089088 0.026021 121.089752 0.038348 122.097115 0.065138 130.065689 0.055331 132.081573 0.303346 132.089157 0.045016 134.024536 0.067662 134.061218 0.031876 134.097 0.086531 135.06871 0.053038 136.076553 0.059527 140.071152 0.050611 144.082016 0.02957 146.060898 0.024799 146.097382 0.077714 148.076752 0.117288 148.112961 0.097599 149.084641 0.123487 150.092438 0.217682 150.100632 0.035355 156.081741 0.063005 158.097656 0.268474 158.105927 0.050093 159.105087 0.136547 160.076614 0.027858 162.09256 0.079939 164.035339 0.113405 164.043549 0.024726 168.081787 0.047551 172.039902 0.038956 172.076462 0.026489 174.05603 0.046825 174.092422 0.086955 175.099854 0.043719 176.108124 0.446952 176.117065 0.080333 177.115906 0.105083 184.076447 0.035102 186.092514 0.30518 186.101471 0.046095 190.014557 0.102719 194.08252 0.10252 202.087387 0.039772 204.103333 0.28089 204.113708 0.049849 205.111191 0.095715 208.098022 0.036243 214.087357 0.026306 218.083054 0.034799 218.11908 0.289594 218.128494 0.056138 219.090195 0.049806 220.09819 0.143754 220.107666 0.030149 222.04155 0.035013 222.113861 0.080714 230.082886 0.043513 234.114548 0.038368 236.093399 0.026011 236.129715 0.235419 236.138901 0.049927 241.061813 0.059893 243.077255 0.036117 246.077271 0.029665 246.114258 1.0 246.124008 0.146382 246.149353 0.055057 248.093353 0.159973 249.100891 0.063867 262.109222 0.052042 264.124847 0.740417 264.134705 0.121604 264.163452 0.038339 275.104614 0.042381 280.119873 0.032647 308.115082 0.606352 308.126129 0.101193 308.1492 0.030967 321.125488 0.071255 339.09964 0.029352 339.137207 0.05037 349.120544 0.041587 353.116089 0.043699 365.115387 0.030897 366.122864 0.027437 367.131073 0.062262 381.146851 0.026375 383.126617 0.079972 393.109802 0.038007 399.157623 0.02775 411.122375 0.041608 425.136108 0.029168 443.147675 0.053517 END IONS BEGIN IONS TITLE=CCMSLIB00012474814 PEPMASS=364.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mersingine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC1=CC=CC2=C1N[C@@]3([C@]4(N)[C@@H]5O6)CC[C@@]75C=CCN8[C@H]6[C@H](C4=O)C23[C@]78[H] INCHI=InChI=1S/C21H21N3O3/c1-26-11-5-2-4-10-13(11)23-19-8-7-18-6-3-9-24-15-12(20(10,19)16(18)24)14(25)21(19,22)17(18)27-15/h2-6,12,15-17,23H,7-9,22H2,1H3/t12-,15+,16-,17+,18-,19-,20?,21+/m0/s1 INCHIAUX=GVJFAVWZVDRBLK-KVBQIQLESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474814 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474814 SCANS=255 103.053741 0.083918 104.049065 0.049011 106.064934 0.08473 107.072784 0.07675 108.044327 0.02464 108.080536 0.051783 111.055374 0.043966 112.038994 0.026863 117.057205 0.077825 118.064896 0.133902 120.044159 0.067989 120.080627 0.446508 120.087372 0.07356 121.064606 0.035017 122.05983 0.09674 130.064789 0.076494 131.072662 0.028089 132.080414 0.025693 135.054977 0.123372 136.075668 0.058797 144.080368 0.028441 145.051743 0.130295 145.059311 0.028376 146.059845 0.137644 146.068207 0.025699 147.067978 0.033287 148.039154 0.996716 148.046967 0.154801 148.063873 0.054642 154.065002 0.261177 154.073532 0.031371 155.072601 0.035772 156.080017 0.040443 158.059891 0.038501 159.067657 0.074203 160.075592 0.483756 160.083496 0.083464 160.100784 0.025 166.06514 0.065247 167.0728 0.220108 167.081406 0.039106 168.080612 0.177115 168.089172 0.033441 170.059479 0.026703 171.067551 0.046371 173.07074 0.027358 173.083511 0.030372 174.054794 0.295511 174.063599 0.056886 174.090775 0.100314 174.099991 0.026994 180.080368 0.270773 180.089401 0.04174 182.05983 0.356923 182.083115 0.028568 182.092422 0.027849 183.067764 0.099026 183.091476 0.044829 184.062805 0.869585 184.072952 0.217064 185.107025 0.059888 186.077881 0.043633 186.0905 0.049189 187.085892 0.059799 191.07254 0.090659 191.08139 0.029351 192.08046 0.218589 192.089523 0.041882 193.08815 0.128178 193.097824 0.025197 194.096054 0.290659 194.104385 0.045182 195.06749 0.338601 195.076508 0.072707 195.103439 0.174388 195.11232 0.034096 196.075394 0.149243 197.083206 0.868841 197.092575 0.087009 197.106445 0.030532 198.09082 0.112337 199.061951 0.041999 199.096329 0.09176 201.102264 0.028424 204.080475 0.335811 204.089432 0.071442 205.088303 0.335455 205.097183 0.069212 206.096008 0.399701 206.10582 0.072071 207.067688 0.029048 207.103714 0.219996 207.112411 0.046492 208.075439 0.457781 208.08551 0.06988 208.098984 0.102255 208.108963 0.03986 210.091019 0.625148 210.100189 0.093916 210.124176 0.026765 211.097305 0.031134 212.070312 0.051767 212.106918 0.036174 213.101608 0.050651 217.088242 0.028049 218.09642 0.029288 219.091919 0.040397 220.07518 0.148881 220.083939 0.028882 221.083023 0.464525 221.092682 0.079829 221.106461 0.045537 222.091125 0.429338 222.100876 0.084948 222.115082 0.033376 222.125458 0.025281 223.098999 1.0 223.108459 0.158348 223.132874 0.049403 224.106842 0.045626 226.073547 0.027391 226.085907 0.027456 227.080811 0.028325 230.095718 0.036299 232.075104 0.026673 233.083176 0.072924 233.106674 0.036867 234.078751 0.037425 234.09082 0.065596 235.086197 0.143888 235.09729 0.057111 236.094055 0.260309 236.106018 0.226887 236.11731 0.056271 236.129944 0.026986 237.101776 0.119089 237.112961 0.06357 238.109314 0.107927 238.122131 0.472452 238.131836 0.094743 241.096786 0.076573 243.09111 0.027064 246.091171 0.03968 247.086243 0.065533 247.098083 0.058815 247.123611 0.024968 248.094376 0.061843 248.105865 0.057232 249.101654 0.129918 249.112396 0.035835 250.109848 0.068261 251.117523 0.210099 251.127365 0.044623 253.133606 0.042889 257.107635 0.0266 258.091339 0.047592 259.085968 0.034234 259.097412 0.044434 260.09433 0.034755 260.106079 0.026234 261.101868 0.091751 261.112976 0.030073 262.109802 0.05783 262.120941 0.025149 263.117615 0.095576 263.128387 0.02539 264.112427 0.039818 264.125122 0.038558 265.133575 0.081883 272.09436 0.026151 273.102264 0.054764 274.085876 0.029429 274.110046 0.039067 275.081024 0.044103 275.093658 0.032433 275.117584 0.181075 275.128204 0.032736 277.096954 0.027863 277.133148 0.046055 279.113098 0.034187 285.102295 0.052864 286.109924 0.040803 287.117188 0.038351 289.096588 0.04245 291.111969 0.063169 292.107269 0.052287 292.119324 0.025116 302.128113 0.041004 303.112396 0.069925 304.119171 0.027775 320.102295 0.14898 320.113861 0.03979 320.139008 0.139948 336.169556 0.029553 END IONS BEGIN IONS TITLE=CCMSLIB00012474815 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Methuenine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN(C1)C/C([C@]([C@]1([H])C2)([H])CC(C3=C2C4=CC=CC=C4N3)=O)=C/C INCHI=InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1 INCHIAUX=GCVROCDNUNQXAD-DFZYWPJISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474815 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474815 SCANS=256 101.039001 0.052481 102.045296 0.028088 103.054626 0.176736 104.057343 0.02729 107.074341 0.104203 108.080467 0.049731 115.054474 0.061022 117.061417 0.054892 120.081131 0.07238 121.088509 0.025175 122.096649 0.149158 124.11203 0.051722 127.054253 0.100243 128.054398 0.177284 129.065765 0.07321 130.065536 1.0 131.069061 0.158364 143.073318 0.049649 144.080872 0.176753 145.084351 0.030274 152.061661 0.033532 154.065567 0.130578 155.07196 0.069059 156.079681 0.05174 158.063995 0.02696 165.069778 0.028359 166.067734 0.044962 167.073471 0.229234 168.079865 0.150331 169.084366 0.037881 172.076294 0.417517 173.079437 0.080464 179.076736 0.027645 180.081329 0.196658 181.087143 0.094646 182.095596 0.069919 191.073624 0.048732 192.080475 0.058926 193.088364 0.072898 194.096146 0.098292 195.1026 0.049327 196.092941 0.043662 204.08139 0.063069 205.087738 0.04782 206.096268 0.075104 207.103256 0.070671 208.109558 0.048995 210.126953 0.043061 220.110352 0.027026 222.127884 0.083616 223.128677 0.025912 295.181488 0.072733 END IONS BEGIN IONS TITLE=CCMSLIB00012474816 PEPMASS=415.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Methyle reserpate [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](OC)[C@H](O)C3)([H])[C@@]3([H])C1)C4=C2C5=C(N4)C=C(OC)C=C5 INCHI=InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1 INCHIAUX=MDJQWFFIUHUJSB-UQVJXISSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474816 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474816 SCANS=257 105.06897 0.036075 115.054276 0.058512 117.063705 0.053042 118.065559 0.034831 130.065155 0.169416 131.072739 0.369686 132.077347 0.083297 142.065262 0.034082 143.072876 0.184232 144.078873 0.06444 146.061508 0.037706 147.076279 0.040191 158.061844 0.035785 159.067886 0.324087 160.074478 0.114009 161.082214 0.046174 162.090805 0.039322 173.083328 0.046473 174.0914 1.0 174.208359 0.056259 175.094528 0.175737 178.086456 0.027668 188.106918 0.057839 210.110001 0.039105 222.111664 0.040392 242.139099 0.071138 254.139191 0.254864 255.142731 0.050184 415.223755 0.101859 416.227539 0.037442 END IONS BEGIN IONS TITLE=CCMSLIB00012474817 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Mitrinermine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1NC2=CC=CC=C2[C@]13C(C[C@H](/C(C(OC)=O)=C\OC)[C@@H](CC)C4)N4CC3 INCHI=InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22+/m0/s1 INCHIAUX=DAXYUDFNWXHGBE-PRMJBSFUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474817 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474817 SCANS=258 104.05117 0.063871 105.070488 0.045993 108.081841 0.144837 110.097595 0.278351 111.099686 0.037968 115.055389 0.353791 116.054893 0.11423 117.059052 0.377387 118.065338 0.180678 119.069832 0.02463 124.11274 0.028723 129.056122 0.055441 130.065994 0.12976 131.071396 0.037738 132.045746 0.40163 132.080368 0.542212 133.049011 0.054867 133.083145 0.080892 140.050751 0.068424 142.066345 0.381015 143.07045 0.080158 144.081284 0.118 145.082733 0.025751 154.066223 0.030455 158.063858 0.056989 160.077026 1.0 161.080093 0.176501 171.102524 0.032542 172.079971 0.034605 187.088745 0.062743 213.10405 0.044962 215.118927 0.074677 226.145081 0.039625 241.13504 0.133484 242.137863 0.037187 265.134399 0.042795 267.15036 0.072625 269.166138 0.133147 270.169373 0.043131 353.187561 0.099111 354.19046 0.038843 385.214081 0.130578 386.21701 0.055126 END IONS BEGIN IONS TITLE=CCMSLIB00012474818 PEPMASS=631.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Moandaensine B [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(CCC2=C3NC4=CC=CC=C24)[C@@]3([H])C[C@]/1([H])[C@H](CC5=C[N+]6=C(C7=C5C8=C(N7)C=CC=C8)C[C@@]([H])([C@]([H])(C6)CC)CCO)C(OC)=O INCHI=InChI=1S/C40H46N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h5-13,23-24,26,31-32,36,41,45H,4,14-22H2,1-3H3/p+1/b25-5-/t24-,26-,31-,32-,36-/m0/s1 INCHIAUX=ZDAGWTALNJOPFR-FHUDBLIKSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474818 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474818 SCANS=259 144.080948 0.048723 207.08963 0.050826 208.095078 0.077974 209.100159 0.03061 221.104141 0.025283 248.116867 0.027278 249.133179 0.033923 263.146912 0.041562 293.164093 0.046408 294.170197 0.049676 295.175751 0.107633 308.183228 0.069759 309.190063 0.042908 321.193176 1.0 322.195038 0.281905 349.186737 0.037053 350.18338 0.031055 365.178589 0.083009 379.199677 0.096803 END IONS BEGIN IONS TITLE=CCMSLIB00012474819 PEPMASS=629.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Moandaensine C [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C(C1)\C([C@@H](C(OC)=O)CC2=C[N+]3=C(C[C@@](CCO)([H])/C(C3)=C\C)C4=C2C(C=CC=C5)=C5N4)([H])C[C@@](N1CC6)([H])C7=C6C8=CC=CC=C8N7 INCHI=InChI=1S/C40H44N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h4-13,23,26,31-32,36,41,45H,14-22H2,1-3H3/p+1/b24-4-,25-5-/t26-,31-,32-,36-/m0/s1 INCHIAUX=NUIFSJRLSGDWJN-JQSHQTMKSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474819 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474819 SCANS=260 207.090454 0.053689 208.098038 0.053275 249.137131 0.027024 251.153854 0.029195 266.104065 0.027183 294.171021 0.025686 308.187256 0.078397 319.179199 0.249708 320.182922 0.08268 321.195221 1.0 322.199158 0.222117 323.19696 0.025988 349.189728 0.036244 365.184418 0.049483 377.184265 0.034083 379.200073 0.208226 380.203918 0.049588 381.21524 0.083935 447.262756 0.027965 599.335815 0.044626 END IONS BEGIN IONS TITLE=CCMSLIB00012474820 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N4-methylantirhine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C=C[C@@H](CO)[C@](CC1)([H])C[C@@]([N@+]1(C)CC2)([H])C3=C2C4=C(N3)C=CC=C4 INCHI=InChI=1S/C20H27N2O/c1-3-14(13-23)15-8-10-22(2)11-9-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15/h3-7,14-15,19,21,23H,1,8-13H2,2H3/q+1/t14-,15-,19-,22-/m0/s1 INCHIAUX=MZLZYEQWGKCFKZ-STAGFUQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474820 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474820 SCANS=267 103.054092 0.116057 105.070076 0.096224 106.065834 0.066473 107.075676 0.026539 107.083511 0.032997 108.081024 0.172151 109.089333 0.070154 110.096664 0.069182 111.082138 0.030457 115.054077 0.167435 116.058624 0.055031 117.06163 0.205865 118.065819 0.076364 119.085121 0.048315 120.081108 0.079107 122.095688 0.038856 127.053787 0.139024 128.058594 0.284457 129.068527 0.226318 130.065186 0.742936 130.165405 0.039664 131.072342 0.158935 132.080353 0.135667 134.095718 0.064145 136.111847 0.032566 141.067978 0.029124 142.066147 0.052287 143.073227 0.431396 144.080322 1.0 145.084732 0.121367 146.095871 0.053977 148.111526 0.045192 150.126892 0.039004 152.061966 0.041636 153.069397 0.033678 154.065521 0.167369 154.121475 0.026488 155.072311 0.124992 156.080154 0.379977 157.087219 0.185403 158.096268 0.386593 159.099365 0.060773 165.06958 0.037366 166.068192 0.050604 166.123154 0.045092 167.073181 0.477177 168.079941 0.456076 168.134979 0.056148 169.086533 0.125297 170.095825 0.123629 171.098389 0.031795 179.077728 0.041266 180.081146 0.371719 180.136765 0.051909 181.087708 0.217675 182.095474 0.258473 183.099823 0.091633 184.109177 0.035199 185.108215 0.036984 191.074005 0.031651 192.079102 0.062463 193.088181 0.130872 194.095947 0.306225 195.101654 0.099588 196.110977 0.257139 197.115082 0.127484 198.12323 0.04388 204.082016 0.064344 205.087936 0.051667 206.096176 0.085553 207.101913 0.046663 208.111969 0.143418 209.117416 0.105761 210.125046 0.053962 211.125351 0.032823 218.094666 0.039835 220.110947 0.061932 221.117157 0.031662 222.126968 0.034411 223.129822 0.025319 224.139328 0.04387 225.140381 0.043929 236.142044 0.039238 238.158722 0.038117 239.154373 0.188236 240.158234 0.067172 250.1586 0.033702 254.153336 0.08217 268.16983 0.109475 280.169647 0.101536 281.184204 0.033263 311.211334 0.316102 312.216278 0.078384 END IONS BEGIN IONS TITLE=CCMSLIB00012474821 PEPMASS=355.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N-acetylisostrychnosplendine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@@H]1OC[C@@]2([H])[C@]3([H])N(C4=C([C@@]35CCN6C[C@]1([H])[C@]2([H])C[C@@]56O)C=CC=C4)C(C)=O INCHI=InChI=1S/C21H26N2O3/c1-12-15-10-22-8-7-20-17-5-3-4-6-18(17)23(13(2)24)19(20)16(11-26-12)14(15)9-21(20,22)25/h3-6,12,14-16,19,25H,7-11H2,1-2H3/t12-,14-,15-,16+,19-,20-,21+/m0/s1 INCHIAUX=LUEFSVPYUCJPRC-ZHQMEGQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474821 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474821 SCANS=261 106.065086 0.034429 108.080566 0.041255 109.064537 0.033838 117.06955 0.028576 118.064896 0.051851 120.080673 0.083353 130.065002 0.0862 132.080566 0.048979 143.072998 0.077344 144.080872 1.0 144.088455 0.122912 144.108521 0.052291 146.096359 0.046829 156.08075 0.149309 156.088806 0.026578 157.088486 0.03099 158.096329 0.092607 167.072891 0.063507 168.080566 0.065696 170.096329 0.107567 170.104782 0.031623 171.09201 0.031638 180.080719 0.055918 181.088699 0.119181 182.09639 0.357266 182.105072 0.073516 185.107208 0.040027 186.09137 0.047364 193.088516 0.034791 194.096222 0.287467 194.104782 0.038993 195.09198 0.03056 196.112061 0.046009 197.10762 0.061469 198.114975 0.028005 198.12767 0.051325 199.123016 0.188891 199.13269 0.036341 205.088623 0.072669 206.096573 0.04418 207.103851 0.032414 208.09938 0.051802 208.111954 0.103356 209.107224 0.154175 209.118744 0.046838 210.127258 0.045234 218.096207 0.029872 219.104614 0.03444 220.099106 0.036358 220.11171 0.063104 221.107346 0.094801 221.118271 0.026705 222.114777 0.047394 222.127289 0.090014 223.12262 0.075121 231.104477 0.025256 234.127502 0.103794 235.122925 0.104085 236.143066 0.039472 237.102356 0.103674 237.111649 0.041223 237.13855 0.030678 241.133316 0.09626 249.138367 0.067739 250.146713 0.05511 251.117737 0.027701 251.154282 0.231914 251.16507 0.050488 252.125656 0.042056 252.137985 0.189053 252.148422 0.040716 264.162903 0.048562 265.133636 0.049223 277.169678 0.045562 293.164917 0.378234 293.175873 0.287731 293.197906 0.069365 337.190887 0.270133 337.201904 0.053631 END IONS BEGIN IONS TITLE=CCMSLIB00012474822 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Naucleidinal [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C2=CO[C@H](C)[C@@H](C=O)[C@]2([H])C[C@@](N1CC3)([H])C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15?,18+/m1/s1 INCHIAUX=KCMWOWTUEWHAMM-DEPLHBLFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474822 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474822 SCANS=268 117.066429 0.028144 118.064857 0.068084 127.054115 0.04258 128.05011 0.063095 130.063583 0.032254 143.07251 0.045831 144.080185 0.270869 154.064209 0.168074 156.068695 0.035332 171.091415 1.0 267.112946 0.030014 337.154358 0.029909 END IONS BEGIN IONS TITLE=CCMSLIB00012474823 PEPMASS=312.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Naulafine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C2=C(C3=CN=C2)C(C=C3)=C(N1CC4)C5=C4C6=CC=CC=C6N5 INCHI=InChI=1S/C20H13N3O/c24-20-15-10-21-9-11-5-6-14(17(11)15)19-18-13(7-8-23(19)20)12-3-1-2-4-16(12)22-18/h1-6,9-10,22H,7-8H2 INCHIAUX=OLOYVFQOIBGLFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474823 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474823 SCANS=269 114.033607 0.191799 115.052124 0.147857 116.050232 0.106077 117.056999 0.035804 140.048248 0.05537 141.0448 0.317671 142.054672 0.098903 143.06575 0.02822 167.053238 0.035258 169.042221 0.05269 170.057693 0.034049 214.064606 0.104463 215.068695 0.051093 216.076309 0.026249 228.078201 0.030783 240.072952 0.04751 241.07663 0.12793 242.082855 0.16433 243.088272 0.072733 254.082092 0.04024 255.090424 0.107409 256.095917 0.061708 257.10199 0.026037 266.080414 0.032746 267.081909 0.089333 268.087128 0.226468 269.093109 0.134964 270.093231 0.038056 280.086273 0.049616 281.093414 0.089026 282.10025 0.088927 283.104095 0.04045 284.110565 0.026449 295.090363 0.024941 296.082428 0.147124 297.088745 0.314037 298.091736 0.087596 309.088776 0.041747 310.096924 0.26468 311.101318 0.116284 312.112427 1.0 312.265778 0.045696 313.115967 0.33992 314.1185 0.043448 END IONS BEGIN IONS TITLE=CCMSLIB00012474824 PEPMASS=447.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Nb-methylusambarensine [M]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12C[C@@](CC3=NC=CC4=C3NC5=C4C=CC=C5)([H])/C(C[N+]1(C)CCC6=C2NC7=C6C=CC=C7)=C\C INCHI=InChI=1S/C30H31N4/c1-3-19-18-34(2)15-13-24-22-9-5-7-11-26(22)33-30(24)28(34)17-20(19)16-27-29-23(12-14-31-27)21-8-4-6-10-25(21)32-29/h3-12,14,20,28,32-33H,13,15-18H2,1-2H3/q+1/b19-3-/t20-,28-,34?/m0/s1 INCHIAUX=QCLXHLAQWSKUQF-MPMWDDIASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474824 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474824 SCANS=270 130.065186 0.051955 131.071594 0.024909 144.080276 0.063358 154.065308 0.041014 156.080338 0.027091 167.072723 0.03121 168.078247 0.037881 180.080765 0.037849 181.079315 0.082763 182.086838 0.09944 183.091293 0.049571 185.107422 0.027323 193.087234 0.039653 194.095398 0.034025 204.080811 0.0318 205.085175 0.036977 206.089478 0.108373 207.100464 0.0801 208.109665 0.044616 218.093628 0.028126 219.096954 0.076214 220.102921 0.053776 221.109222 0.034943 222.126984 0.118168 223.130768 0.037889 231.092072 0.113416 232.099762 0.391368 233.10582 0.24689 234.120621 0.109705 235.12767 0.036037 245.107269 0.085075 246.112732 0.046195 247.123352 1.0 248.126877 0.367862 249.137024 0.084104 250.142044 0.025359 259.123199 0.075828 260.128967 0.068388 261.137085 0.04895 265.170288 0.033422 404.211884 0.051224 405.215942 0.036753 416.212799 0.026089 447.2547 0.085715 448.257874 0.070134 END IONS BEGIN IONS TITLE=CCMSLIB00012474825 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N-demethylechitamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(C1([C@H]2C[C@@H](C34NC5=C([C@@]13CCN4C/C2=C\C)C=CC=C5)O)CO)=O INCHI=InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3+/t15-,17-,19?,20-,21?/m0/s1 INCHIAUX=VZZBVNLFHYEUHM-HFRGQEHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474825 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474825 SCANS=262 105.06987 0.055435 106.065292 0.026052 107.085175 0.042195 108.08078 0.073111 109.06459 0.118168 110.09626 0.099602 117.057129 0.042781 117.069458 0.061826 118.065002 0.060961 120.081398 0.030754 122.0961 0.03027 128.062195 0.027424 129.069946 0.097649 130.065048 0.490476 130.072723 0.071198 132.080612 0.102293 134.096146 0.049913 136.112137 0.099471 142.064926 0.041442 143.073441 0.060245 144.080688 0.377286 144.088501 0.098398 148.112106 0.039411 154.065109 0.124275 155.072861 0.050672 156.080673 0.180862 156.089355 0.03746 157.088623 0.040106 158.060059 0.102221 158.096329 0.060677 160.075943 0.025244 166.065323 0.12341 166.075378 0.02781 167.073013 0.527937 167.081528 0.08222 167.103027 0.030736 168.080612 1.0 168.089294 0.309508 168.110947 0.051285 170.059906 0.048412 172.075623 0.051014 179.072189 0.02928 180.080872 0.943419 180.089554 0.146358 180.107925 0.045262 181.088409 0.246302 181.097565 0.056699 182.060379 0.025687 182.096405 0.222781 182.105026 0.034401 183.067764 0.027493 191.0728 0.231757 191.082336 0.04186 192.080353 0.183007 192.08989 0.034714 193.088333 0.23525 193.09845 0.047305 194.059982 0.264123 194.068359 0.052096 194.096237 0.516423 194.106461 0.086006 194.125 0.025322 196.07547 0.045763 196.111786 0.140353 196.120911 0.027204 200.070816 0.035308 204.080826 0.483645 204.089844 0.07538 204.110138 0.024619 205.088608 0.563769 205.098251 0.088484 205.110611 0.031858 205.120667 0.030476 206.096161 0.340356 206.105072 0.060826 207.104446 0.234456 207.113556 0.043627 208.076096 0.041928 208.112045 0.370777 208.121429 0.115553 210.092377 0.034246 212.069687 0.025965 216.081085 0.041233 217.088669 0.818398 217.098206 0.15843 217.117874 0.039873 218.096436 0.401667 218.10527 0.071149 219.104019 0.408703 219.114319 0.073463 220.076218 0.067457 220.111816 0.456311 220.121384 0.105983 221.084183 0.037016 222.091324 0.074169 222.127594 0.254261 222.137939 0.033883 224.070251 0.139447 224.10643 0.046523 230.096466 0.130448 231.10376 0.161613 232.112 0.457117 232.122345 0.067887 233.083099 0.062331 234.091324 0.044038 234.127411 0.239598 234.137482 0.027437 235.098923 0.037304 236.106461 0.088146 236.143204 0.03137 237.07843 0.041721 237.114532 0.027051 238.122635 0.031612 242.09642 0.028978 244.111832 0.054346 245.11937 0.049115 248.107422 0.062723 250.12291 0.071423 252.101837 0.084704 260.10733 0.049447 266.118286 0.027299 END IONS BEGIN IONS TITLE=CCMSLIB00012474826 PEPMASS=369.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=16-epi-N-Me Dregamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]([C@H]([C@H]1C(OC)=O)CC2=O)CN([C@@H]1CC3=C2N(C)C4=CC=CC=C34)C INCHI=InChI=1S/C22H28N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h6-9,13,15,18,20H,5,10-12H2,1-4H3/t13-,15+,18+,20+/m0/s1 INCHIAUX=NGXHJEBLMJISCN-ASCUOWJESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474826 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474826 SCANS=263 107.072891 0.05706 108.044441 0.038051 108.080864 0.079325 110.059959 0.031033 110.096291 0.024658 122.096466 1.0 122.1035 0.125126 122.121574 0.052234 124.112274 0.061793 128.070511 0.028511 130.065048 0.02516 131.072983 0.136436 136.111984 0.09435 138.055038 0.09735 138.091248 0.098495 138.127792 0.254228 138.135284 0.042892 140.070419 0.028404 140.107315 0.050976 144.080811 0.248898 144.088501 0.040337 146.096405 0.099466 150.091431 0.312006 150.098755 0.051144 152.070496 0.09166 152.106918 0.057016 158.096252 0.105107 164.106949 0.226375 164.114639 0.039272 166.08606 0.139726 167.072693 0.054587 168.101883 0.437312 168.109818 0.062074 172.075638 0.196364 172.083847 0.089848 180.102005 0.237056 180.110077 0.053561 181.088699 0.064775 182.117477 0.289996 182.126205 0.068242 194.096344 0.062713 196.111755 0.064419 196.133499 0.024871 198.091415 0.03283 208.111725 0.028128 210.091019 0.061629 295.180634 0.038954 END IONS BEGIN IONS TITLE=CCMSLIB00012474827 PEPMASS=397.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N(a)-methyl-10-methoxyakuammidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(C1([C@@H]2CC3=C(N(C4=CC=C(C=C34)OC)C)[C@]5([H])C[C@H]1/C(CN25)=C/C)CO)=O INCHI=InChI=1S/C23H28N2O4/c1-5-13-11-25-19-10-17(13)23(12-26,22(27)29-4)20(25)9-16-15-8-14(28-3)6-7-18(15)24(2)21(16)19/h5-8,17,19-20,26H,9-12H2,1-4H3/b13-5+/t17-,19-,20-,23?/m0/s1 INCHIAUX=YRBCHUQDMNLZSV-UMLQZVKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474827 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474827 SCANS=271 106.065155 0.102906 107.072594 0.047606 108.080841 0.036455 115.054176 0.039158 117.057343 0.037287 117.069977 0.0298 130.065079 0.031292 131.073196 0.056568 132.080978 0.077697 134.059952 0.072774 136.075455 0.039517 138.054947 0.038528 143.072952 0.024541 144.057129 0.03677 144.081009 0.099451 145.088654 0.066029 146.096451 0.027717 151.062759 0.094998 154.064667 0.03336 156.080566 0.08698 157.088623 0.216669 157.096542 0.041521 158.096283 0.142588 158.104507 0.027414 159.067932 0.025294 159.0802 0.027661 159.104309 0.059477 160.075974 0.107918 161.083572 0.050959 164.070511 0.035496 166.086395 0.755273 166.094727 0.085943 166.11557 0.026295 168.089691 0.048683 169.088562 0.310041 169.096878 0.106423 170.060059 0.035072 172.075699 0.076294 173.083893 0.099207 174.091385 0.174544 174.100616 0.03242 175.099304 0.057856 181.088135 0.034024 182.060471 0.025972 184.075684 0.08633 185.083481 0.372821 185.092621 0.0639 186.091446 0.308411 186.100418 0.055121 187.099106 0.218912 187.107956 0.046307 188.107147 0.202768 188.115616 0.040617 197.083237 0.05088 198.0914 0.049624 199.099182 0.087426 200.107025 1.0 200.11554 0.279557 200.13942 0.078831 208.112061 0.025115 212.106842 0.037041 214.122711 0.056805 222.091156 0.025775 224.107132 0.035803 236.106918 0.096026 250.121719 0.046848 251.130203 0.024675 263.117889 0.05769 277.134216 0.037276 291.149506 0.045523 END IONS BEGIN IONS TITLE=CCMSLIB00012474828 PEPMASS=383.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N-methyl-10-methoxy-16-epi-pericyclivine N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1C([C@@]2(C[C@H]3/C4=C\C)[H])=C(C[C@H]([N@+]2(C4)[O-])[C@@H]3C(OC)=O)C5=CC(OC)=CC=C15 INCHI=InChI=1S/C22H26N2O4/c1-5-12-11-24(26)18-10-16-15-8-13(27-3)6-7-17(15)23(2)21(16)19(24)9-14(12)20(18)22(25)28-4/h5-8,14,18-20H,9-11H2,1-4H3/b12-5-/t14-,18-,19-,20+,24-/m0/s1 INCHIAUX=OQDYIJYNQXLBMK-TVPZLUNFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474828 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474828 SCANS=264 103.053368 0.037675 104.04998 0.03818 105.060226 0.035962 106.064285 0.160826 107.071579 0.026826 108.079681 0.093385 115.053123 0.075446 117.060173 0.059845 118.063782 0.040348 120.078293 0.028597 122.058815 0.054292 128.056015 0.027491 129.065765 0.026738 130.06398 0.116416 131.071747 0.226262 132.078888 0.108221 133.05336 0.056117 134.058838 0.18397 142.064133 0.034823 143.071487 0.071433 144.079086 0.152329 145.086929 0.357986 146.059662 0.044152 146.089279 0.031178 150.05365 0.0711 151.061386 0.035858 154.063126 0.033579 155.062592 0.098971 156.078918 0.099262 157.08696 0.157867 158.094177 0.161461 159.06694 0.12354 159.097641 0.091262 160.074875 0.12628 161.080795 0.053556 164.069092 0.148947 165.076416 0.085785 166.084 0.114082 167.069183 0.028772 168.078217 0.129949 169.078033 0.227512 170.084503 0.230868 172.074722 0.194783 173.08168 0.173204 174.089798 0.542529 175.096741 0.125183 176.100754 0.060364 178.083557 0.040392 181.085693 0.038852 182.079941 0.742671 183.057877 0.054805 184.075195 0.038188 185.081192 0.091579 186.089493 0.129069 187.097137 0.152785 188.10556 1.0 189.110672 0.054046 196.077194 0.030576 197.069931 0.664537 198.079514 0.237553 199.091064 0.034136 200.105194 0.388869 201.112534 0.187369 202.119171 0.394621 203.126999 0.06781 206.090775 0.025553 207.094452 0.024863 208.099304 0.033857 210.086868 0.025362 211.09111 0.040156 212.093475 0.713075 213.102692 0.403528 214.111221 0.035999 220.100418 0.027151 224.103088 0.02807 225.10318 0.029056 226.11235 0.026321 233.102585 0.02722 235.091919 0.027269 236.09935 0.039831 237.103455 0.032 248.109131 0.028583 249.105408 0.03171 250.112686 0.045234 251.117004 0.06883 252.124496 0.041279 261.103882 0.037373 262.116486 0.031152 263.11792 0.039684 264.12561 0.049562 265.130646 0.02712 275.118317 0.033917 276.124756 0.042564 277.130432 0.049392 279.145203 0.076482 290.14151 0.031062 291.145416 0.071793 293.161255 0.078171 305.160339 0.04262 307.176544 0.11257 351.167023 0.117017 365.182434 0.353674 366.188416 0.085405 368.170166 0.038696 383.195587 0.123681 END IONS BEGIN IONS TITLE=CCMSLIB00012474829 PEPMASS=353.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N-methyl-16-epi-pericyclivine-N-oxide [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C(C1)\[C@@H]2C[C@@]([N@@+]1([O-])[C@H]([C@H]2C(OC)=O)C3)([H])C4=C3C5=CC=CC=C5N4C INCHI=InChI=1S/C21H24N2O3/c1-4-12-11-23(25)17-10-15-13-7-5-6-8-16(13)22(2)20(15)18(23)9-14(12)19(17)21(24)26-3/h4-8,14,17-19H,9-11H2,1-3H3/b12-4-/t14-,17-,18-,19-,23-/m0/s1 INCHIAUX=PNRZJIZSDSCWEH-LQMYDERTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474829 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474829 SCANS=265 103.052124 0.039719 104.047974 0.038031 105.057777 0.030365 106.063202 0.157459 108.078362 0.029266 115.051849 0.098695 116.055992 0.027804 117.059326 0.058241 118.062553 0.030449 122.057663 0.054649 127.051826 0.045257 128.055222 0.080651 129.064697 0.050555 130.06308 0.079127 131.070602 0.051962 132.077179 0.025812 133.050079 0.045228 134.057526 0.171444 142.062653 0.050277 143.070465 0.182102 144.07814 0.542616 145.08493 0.094052 146.092239 0.036443 150.052322 0.071251 151.059128 0.026518 154.062546 0.056047 155.070053 0.040042 156.077927 0.092177 157.085693 0.14648 158.093735 0.787266 159.097824 0.042698 164.067749 0.117928 165.074677 0.06751 166.083221 0.069296 167.069656 0.097434 168.071304 0.175835 169.082397 0.034741 170.093491 0.318624 171.100616 0.108704 172.072433 0.034193 172.107635 0.233643 173.114975 0.027961 180.076279 0.039945 181.075439 0.155435 182.080353 1.0 183.090881 0.293984 194.092316 0.041742 195.092697 0.026248 205.080811 0.02727 206.088303 0.032312 208.101257 0.028783 218.089783 0.037822 219.095062 0.02787 220.101349 0.043079 221.105392 0.058613 222.115509 0.025904 231.095123 0.029795 232.102386 0.027319 233.10556 0.03773 234.115707 0.030375 245.107239 0.027912 246.113434 0.035309 247.118622 0.036629 249.134399 0.031836 261.134125 0.04586 263.149902 0.040473 275.148987 0.032564 277.165497 0.048872 321.15506 0.054988 335.170807 0.132952 336.176483 0.030149 353.184784 0.062509 END IONS BEGIN IONS TITLE=CCMSLIB00012474830 PEPMASS=295.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Normacusine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C1C(C2CO)CC(N(C\1)C2C3)C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2- INCHIAUX=VXTDUGOBAOLMED-FUQNDXKWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474830 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474830 SCANS=272 103.054085 0.056812 105.05732 0.028629 105.070396 0.038215 106.065224 0.1687 106.072067 0.025948 107.072906 0.248884 107.079712 0.037568 108.080872 0.308128 108.088303 0.049026 115.05426 0.077485 117.057396 0.125551 117.069962 0.068792 118.065125 0.07751 119.073181 0.075258 120.080994 1.0 120.088196 0.140416 120.105927 0.038994 121.08889 0.285671 121.09642 0.052778 122.096581 0.220475 122.103966 0.038858 123.068016 0.201844 123.075516 0.03098 127.054169 0.082442 128.049698 0.040508 128.062256 0.191425 128.070114 0.03616 129.070023 0.332812 129.077744 0.051487 130.065262 0.274042 130.072891 0.052808 131.073135 0.187861 131.08078 0.031613 132.081406 0.106862 134.096497 0.204671 134.103821 0.030516 136.076019 0.033273 138.091568 0.369393 138.099686 0.05155 143.073318 0.218824 143.081985 0.03906 144.0811 0.412064 144.089005 0.059692 146.096634 0.137684 154.065308 0.067715 155.073456 0.059935 156.080933 0.361129 156.089233 0.060244 157.088989 0.062997 158.096848 0.066349 167.073227 0.109392 168.081116 0.075225 180.08075 0.076104 192.08049 0.031655 193.088593 0.047434 194.096481 0.048391 204.080856 0.088144 205.088867 0.03201 206.096832 0.055 207.105331 0.032982 217.089127 0.059016 218.096451 0.066752 230.097107 0.078702 231.104828 0.025949 232.099655 0.055441 232.111664 0.032014 233.106842 0.041442 244.112289 0.04397 246.114868 0.044162 247.123322 0.092357 261.138184 0.050791 END IONS BEGIN IONS TITLE=CCMSLIB00012474831 PEPMASS=617.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Norpleiomutine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(C[C@@]2([H])C3=CC([C@@]45CCN6CCC[C@@]7([C@@]56[H])CC[C@@]48[C@H](C(OC)=O)C7)=C(N8)C=C3)CCCN9CCC(C%10=CC=CC=C%10N2%11)=C%11[C@@]19[H] INCHI=InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1 INCHIAUX=BIJHVDNGQCIFEQ-DHNVORSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474831 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474831 SCANS=273 112.112114 0.088485 122.095802 0.069685 124.112129 0.16835 136.112396 0.437278 136.120178 0.100155 144.080856 0.292071 144.088623 0.078159 158.096909 0.447276 158.106125 0.0851 222.126724 0.08098 224.130295 0.120877 224.140793 0.079566 236.143616 0.08633 237.138992 0.286825 237.149368 0.083788 238.159241 0.053123 253.169952 0.146673 253.178345 0.061712 263.154022 0.045053 279.185944 0.180388 279.197601 0.045175 291.185364 0.060488 317.164948 0.152734 319.181641 0.314317 319.194275 0.093853 333.194153 0.054681 339.20636 0.090003 349.190552 0.134613 349.199341 0.049587 351.207214 0.51273 365.222565 0.197216 365.233154 0.062148 388.275146 0.080836 399.242249 0.044659 411.24234 0.067798 413.259125 0.092265 426.255341 0.127996 431.270752 0.048143 440.270447 0.054703 442.285553 0.389302 443.268738 0.07779 445.285706 0.121919 454.284576 0.052221 458.279205 0.225429 460.296295 0.052652 473.302795 0.100023 474.312042 0.594582 486.311127 0.136236 531.350281 0.056141 585.357788 0.312646 585.375916 0.078297 588.343567 0.207047 588.359253 0.089483 615.368042 0.093265 617.384338 1.0 617.424316 0.072071 617.438293 0.061696 618.397156 0.049711 END IONS BEGIN IONS TITLE=CCMSLIB00012474832 PEPMASS=425.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Novacine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC(OC)=C(OC)C=C6N51 INCHI=InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 INCHIAUX=POLBLONFVZXVPI-SVFVWZOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474832 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474832 SCANS=274 146.060226 0.032227 170.060242 0.028744 172.074753 0.036942 184.074738 0.025771 190.084763 0.038435 196.075958 0.033621 197.08165 0.033479 200.071167 0.037106 204.099686 0.036486 210.089279 0.032879 212.07457 0.031085 213.077835 0.043816 214.076843 0.032473 216.09874 0.031193 222.089523 0.035999 223.095932 0.026888 224.09082 0.029878 226.085159 0.026593 228.075378 0.039677 229.076355 0.040505 230.08374 0.04947 234.090103 0.038296 235.093872 0.025749 236.093903 0.032991 238.090073 0.028373 240.097748 0.03576 242.088867 0.027749 243.090134 0.038614 244.094727 0.058369 248.099121 0.030485 250.091309 0.043248 251.093948 0.029632 252.089691 0.039806 254.109665 0.029987 256.101379 0.028375 258.098602 0.03175 260.095093 0.034253 262.091705 0.03114 264.1008 0.049222 265.103668 0.032192 266.104614 0.031338 267.103607 0.025797 268.103912 0.029841 272.092743 0.051385 273.098419 0.034729 276.101166 0.024658 278.109344 0.033399 280.103424 0.038413 281.10321 0.025817 282.108612 0.030029 292.107574 0.029739 293.107452 0.025356 294.11496 0.043492 295.118164 0.024719 296.109558 0.040072 297.10675 0.025504 298.116699 0.026172 306.113129 0.037339 307.119202 0.039632 308.125793 0.053731 309.127991 0.026883 322.132629 0.032027 324.123718 0.064373 325.126862 0.027011 338.13797 0.02615 350.138367 0.027158 366.137909 0.024562 368.149078 0.102417 369.152374 0.044763 425.206512 1.0 425.382721 0.058828 426.210083 0.603845 427.213135 0.059057 END IONS BEGIN IONS TITLE=CCMSLIB00012474834 PEPMASS=381.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-methylgeissolaevine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC(CC1=C(C(OC1(C2=NC=CC3=C2NC4=CC=CC=C34)OC)=O)CC)=O INCHI=InChI=1S/C21H20N2O5/c1-4-12-15(11-17(24)26-2)21(27-3,28-20(12)25)19-18-14(9-10-22-19)13-7-5-6-8-16(13)23-18/h5-10,23H,4,11H2,1-3H3 INCHIAUX=SHQQHQZXMPJGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474834 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474834 SCANS=282 167.060684 0.100953 261.102203 0.394508 262.106964 0.100904 264.06604 0.033756 289.097321 0.558428 290.100677 0.114582 292.078705 0.032141 307.107849 0.029653 317.092102 0.147281 318.095367 0.029683 320.055786 0.045569 321.123077 0.517049 322.128998 0.188922 323.13324 0.028701 349.118286 1.0 350.121002 0.23765 351.123657 0.030822 381.144257 0.171099 382.147339 0.049753 END IONS BEGIN IONS TITLE=CCMSLIB00012474835 PEPMASS=577.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-trimethoxy-3,4,5-benzoyl-OH-vincamajine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=C(O)C=C5C4([C@@H]6OC(C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\1 INCHI=InChI=1S/C32H36N2O8/c1-7-16-15-34-22-13-19(16)32(30(37)41-6)25(34)14-31(20-12-18(35)8-9-21(20)33(2)27(22)31)29(32)42-28(36)17-10-23(38-3)26(40-5)24(11-17)39-4/h7-12,19,22,25,27,29,35H,13-15H2,1-6H3/b16-7-/t19-,22-,25-,27+,29-,31?,32?/m0/s1 INCHIAUX=QZYBQHBBKYUFTE-JBLJBMSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474835 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474835 SCANS=283 108.079903 0.047461 109.065544 0.033421 122.03627 0.03187 124.051849 0.046677 139.0755 0.081444 151.042496 0.025405 152.047165 0.125383 160.075882 0.049157 166.086273 0.046861 167.071289 0.086007 174.091309 0.02634 188.10643 0.02585 195.065414 1.0 195.190796 0.058749 196.070404 0.112178 197.082275 0.035215 198.089905 0.04592 224.071884 0.057683 256.09729 0.039558 547.207336 0.024579 577.255005 0.84335 577.459473 0.055145 578.258118 0.268128 END IONS BEGIN IONS TITLE=CCMSLIB00012474836 PEPMASS=561.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-trimethoxy-3,4,5-benzoyl-vincamajine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6OC(C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\1 INCHI=InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7-/t20-,22-,25-,27+,29-,31?,32?/m0/s1 INCHIAUX=IFFBQMRDVLQSPU-OKRUTMBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474836 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474836 SCANS=284 106.040985 0.043195 107.009888 0.035279 107.045937 0.058495 108.055519 0.08599 109.026001 0.091846 109.061584 0.261923 111.077217 0.059706 113.05674 0.048163 121.025589 0.105723 122.033714 0.290333 123.040146 0.047328 124.048897 0.386563 125.053429 0.026869 134.033508 0.065185 137.020844 0.198669 139.072617 0.503479 140.075668 0.034564 151.036316 0.187432 152.044113 0.91324 153.047806 0.06283 167.067764 0.305752 168.072372 0.029135 191.070663 0.026716 192.076767 0.028359 195.062576 1.0 196.06813 0.106361 204.077988 0.040687 208.073166 0.0431 217.08519 0.054444 218.086319 0.052723 219.069443 0.045301 220.072983 0.261814 221.077728 0.056132 222.084991 0.028768 228.077408 0.073665 229.084412 0.066536 230.091171 0.027513 232.074799 0.141578 233.08017 0.230175 234.085648 0.114245 235.081146 0.067891 236.07402 0.036568 241.084824 0.025557 242.092789 0.036425 243.079544 0.046946 244.094009 0.047191 245.081696 0.12151 246.088776 0.279115 247.093964 0.175392 248.099548 0.10376 254.089279 0.063129 255.096695 0.024601 256.079254 0.03789 257.081238 0.540389 258.086609 0.22215 259.088409 0.169126 260.101746 0.223775 261.103577 0.085934 262.113159 0.041586 270.088684 0.233459 271.095673 0.132668 272.103577 0.273439 273.101227 0.24698 274.106812 0.160949 275.111816 0.048695 287.112183 0.057158 288.111877 0.024891 289.130463 0.123774 END IONS BEGIN IONS TITLE=CCMSLIB00012474837 PEPMASS=747.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-Acetylperhentidine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6COC(C)=O)=C(OC)C=C5)C[C@H]2N3C)=O INCHI=InChI=1S/C45H54N4O6/c1-23(50)28(29-16-40-44-31(26-11-9-10-12-37(26)48(44)6)18-39(47(40)5)36(29)22-55-25(3)52)15-33-42(53-8)14-13-27-32-19-38-35-21-54-20-34(24(2)51)30(35)17-41(46(38)4)45(32)49(7)43(27)33/h9-14,20,28-30,35-36,38-41H,15-19,21-22H2,1-8H3/t28-,29+,30+,35-,36?,38-,39-,40-,41-/m1/s1 INCHIAUX=WPUSOJQRJFUNOE-YUGOKTSVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474837 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474837 SCANS=276 144.08197 0.034592 146.096481 0.02961 151.075699 0.045398 158.095886 0.02547 162.091019 0.040233 166.085831 0.10618 174.091461 0.027381 188.106201 0.170386 190.085709 0.07774 192.101318 0.605126 192.11142 0.093749 192.133331 0.026051 242.136505 0.026705 251.154373 0.084558 255.145767 0.029235 294.14859 0.035181 308.162231 0.026553 310.143616 0.025041 336.16037 0.051277 348.157562 0.075769 349.190552 0.027638 363.166473 0.026139 379.201691 1.0 379.215912 0.228426 379.239868 0.039796 687.395386 0.030771 747.411194 0.076254 END IONS BEGIN IONS TITLE=CCMSLIB00012474838 PEPMASS=383.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-Acetylvallesamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@]1([C@@]2([H])CCN(CC3=C1NC4=CC=CC=C34)C/C2=C/C)COC(C)=O)=O INCHI=InChI=1S/C22H26N2O4/c1-4-15-11-24-10-9-18(15)22(21(26)27-3,13-28-14(2)25)20-17(12-24)16-7-5-6-8-19(16)23-20/h4-8,18,23H,9-13H2,1-3H3/b15-4-/t18-,22-/m0/s1 INCHIAUX=FFOLRDAPZBOCPV-MNOLJAKZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474838 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474838 SCANS=277 105.069702 0.037268 106.065071 0.167586 106.072441 0.02913 107.072807 0.05286 108.080795 1.0 108.087891 0.176245 108.104828 0.03878 110.096176 0.160772 110.103279 0.026687 115.054077 0.02925 117.057014 0.034898 118.064865 0.03762 120.081047 0.043221 122.096703 0.028777 127.054138 0.072274 128.049332 0.048413 128.061829 0.044886 129.069885 0.223949 129.07782 0.042864 130.065002 0.078137 132.080353 0.090791 142.065063 0.083831 143.072815 0.041852 144.080826 0.431976 144.088699 0.069342 154.065186 0.532022 154.07312 0.09084 155.072754 0.189508 155.084473 0.033019 156.08075 0.84428 156.08934 0.154068 156.105026 0.034631 158.096924 0.029462 160.075531 0.050165 167.072906 0.235247 167.082535 0.035476 168.08046 0.059346 170.059967 0.100733 170.06781 0.028545 172.075684 0.416689 172.084198 0.072654 180.080872 0.060616 181.089081 0.028214 182.060287 0.079801 182.096558 0.210412 182.105331 0.044518 186.091476 0.032993 192.080978 0.028161 193.08873 0.039684 194.096207 0.074007 204.080048 0.069768 205.088898 0.053399 206.0961 0.100173 208.111679 0.033419 214.086594 0.052302 217.089783 0.032232 218.096451 0.059538 219.10437 0.227696 220.112167 0.155424 220.120773 0.025088 222.091568 0.032006 222.127319 0.026448 230.096573 0.026885 231.104111 0.025034 232.11171 0.033098 233.107056 0.041264 234.12735 0.070073 235.122986 0.060525 247.122589 0.052337 248.130798 0.027546 249.138474 0.037483 END IONS BEGIN IONS TITLE=CCMSLIB00012474839 PEPMASS=439.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ochrolifuanine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@](C[C@@]3([H])NCCC4=C3NC5=C4C=CC=C5)([H])[C@@H](CC)C1)C6=C2C7=C(N6)C=CC=C7 INCHI=InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1 INCHIAUX=BYHWAEAVIGYEBJ-QJTMEEEXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474839 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474839 SCANS=278 108.08004 0.038859 110.095444 0.072055 115.053001 0.045723 117.06601 0.083766 118.0653 0.036613 122.095093 0.03733 124.110596 0.030715 127.052841 0.044957 128.057968 0.058414 129.067719 0.071916 130.064377 0.133308 131.070511 0.030934 132.0784 0.024978 134.094635 0.037731 136.110687 0.027104 143.072235 0.145001 144.07933 1.0 145.082565 0.169528 154.064011 0.045404 155.070923 0.047816 156.078979 0.12466 157.084137 0.03937 158.094574 0.163625 159.096344 0.035724 167.071381 0.058396 168.078598 0.098126 169.080505 0.044697 170.094345 0.117719 171.094131 0.041546 180.079437 0.059138 181.083755 0.038141 182.091492 0.066341 183.092438 0.028979 194.093674 0.046896 195.097427 0.027158 196.106583 0.029406 197.106201 0.026803 199.121216 0.028044 206.09256 0.045905 207.097183 0.057532 208.107147 0.053068 209.109161 0.033119 210.123459 0.031482 220.104706 0.026564 221.107452 0.07481 222.117767 0.035662 223.121353 0.03055 224.14061 0.028579 225.138321 0.030679 235.121841 0.049736 236.140778 0.143134 237.14212 0.052478 238.153915 0.027431 249.136948 0.047716 251.152115 0.042614 253.168259 0.075219 265.167725 0.072685 279.183685 0.071472 280.187012 0.024904 422.257202 0.108386 423.259949 0.058725 439.284058 0.032065 END IONS BEGIN IONS TITLE=CCMSLIB00012474840 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ochropamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1C2CC(C3=C(C[C@]([C@@H]2C(OC)=O)([H])N(C)C\1)C4=CC=CC=C4N3C)=O INCHI=InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15?,18-,20?/m0/s1 INCHIAUX=MGXLBYVOYDYHHV-VUQLXGDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474840 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474840 SCANS=279 103.053665 0.08654 105.069099 0.050088 106.065056 0.024663 107.071518 0.030091 108.07972 0.056718 110.059898 0.057355 110.093895 0.054068 115.053871 0.157403 116.058456 0.029427 117.067169 0.13187 118.065193 0.042667 119.084915 0.02997 120.080521 0.110528 122.095474 0.035764 123.067795 0.038793 127.053436 0.074557 128.054886 0.099703 129.067215 0.04064 130.064804 0.083613 131.072464 0.10207 132.080658 0.049261 136.07515 0.116055 138.090988 0.588656 142.065506 0.032691 143.072723 0.167727 144.080292 1.0 144.186081 0.030304 145.072235 0.075821 148.076492 0.030898 150.090561 0.035984 151.059235 0.039755 152.060684 0.069752 153.063385 0.043451 154.06424 0.062549 155.071686 0.035331 156.080612 0.044768 157.08783 0.060102 158.094925 0.158386 162.090637 0.037551 164.069809 0.031808 165.076157 0.121056 166.085052 0.07367 167.073196 0.194376 168.080307 0.291933 169.08783 0.089833 170.095871 0.124971 176.106384 0.067553 178.083221 0.130027 179.078125 0.05516 180.08078 0.168769 180.091858 0.114944 180.100845 0.198329 181.08876 0.211201 182.095123 0.107123 186.091461 0.053404 191.074783 0.068601 192.082214 0.062328 193.089203 0.058586 194.09639 0.218114 195.103912 0.056543 196.079559 0.052058 196.103821 0.037555 197.085266 0.062146 198.090759 0.077824 203.074127 0.042853 204.080246 0.232754 205.088364 0.168974 206.095245 0.110814 207.103546 0.061158 208.078461 0.099446 208.088715 0.039684 214.084885 0.033055 216.081787 0.03021 217.088501 0.179711 218.095856 0.501215 219.103348 0.296621 220.110855 0.197416 221.116684 0.03525 222.107315 0.079133 230.095551 0.034795 231.103775 0.055667 232.10968 0.185289 233.118942 0.138998 234.125946 0.244438 235.130829 0.056359 240.101334 0.029895 242.096634 0.042286 243.102783 0.039524 244.110962 0.053167 246.094971 0.055967 247.09993 0.108143 248.141251 0.19633 249.138809 0.0277 250.091965 0.05869 258.125946 0.054058 259.132172 0.02685 260.109589 0.044034 261.114044 0.089416 262.121765 0.197593 276.137726 0.241024 286.12323 0.028597 294.148285 0.063385 304.132874 0.069191 307.177887 0.028125 308.164124 0.081551 336.158081 0.044608 END IONS BEGIN IONS TITLE=CCMSLIB00012474841 PEPMASS=359.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Ochropposinine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=COC(C(OC)=C1)=CC2=C1C3=C(N2)[C@@]4(C[C@@H]([C@H](CN4CC3)CC)CCO)[H] INCHI=InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3/t13-,14-,18-/m0/s1 INCHIAUX=CMGYMWAXDJQKLJ-DEYYWGMASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474841 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474841 SCANS=280 103.053146 0.04656 105.067245 0.037441 110.095169 0.034319 115.052879 0.130673 116.055588 0.043986 117.057297 0.079347 118.063316 0.053618 130.063416 0.202657 131.068893 0.072417 132.078506 0.082874 133.061417 0.041829 142.063629 0.085163 143.070892 0.13599 144.076965 0.057256 146.059097 0.186224 147.063385 0.037895 156.136536 0.17217 158.058456 0.299249 159.064865 0.123567 160.073898 0.486046 161.077927 0.094938 168.136551 0.082923 171.065994 0.039498 172.073151 0.059037 173.08168 0.410376 174.054443 0.06859 174.070145 0.032001 174.083206 0.093006 188.069016 0.192966 189.07608 0.203178 190.081665 0.065439 202.083908 0.030282 204.100372 1.0 205.10347 0.211752 217.107941 0.028762 218.114685 0.033811 END IONS BEGIN IONS TITLE=CCMSLIB00012474842 PEPMASS=247.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Olivacine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC1=C(C=CN=C2C)C2=CC3=C1NC4=C3C=CC=C4 INCHI=InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 INCHIAUX=ZIXGXMMUKPLXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474842 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474842 SCANS=281 139.052292 0.025221 151.052414 0.104722 152.05899 0.0704 163.052353 0.081571 164.056335 0.061041 166.063889 0.036853 167.070847 0.065632 176.059845 0.147658 177.06395 0.096246 178.069916 0.085801 179.072769 0.039195 180.078186 0.0382 189.057526 0.030492 190.06337 0.157441 191.070663 0.263961 192.074249 0.064428 202.063141 0.066203 203.07106 0.237008 204.078888 0.984785 205.084198 0.408696 206.089966 0.092011 216.070206 0.062051 217.080185 0.067914 218.088577 0.03011 229.074448 0.086643 230.081268 0.075769 231.089813 0.338692 232.097336 0.616339 233.100647 0.148687 245.105316 0.09678 246.111649 0.079231 247.121445 1.0 248.124466 0.284823 249.12822 0.02906 END IONS BEGIN IONS TITLE=CCMSLIB00012474843 PEPMASS=457.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=O-monoacetylseredine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@H]1[C@H](CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=C4C=C(OC)C(OC)=C5)OC(C)=O)=O INCHI=InChI=1S/C25H32N2O6/c1-13(28)33-20-6-5-14-12-27-8-7-15-17-10-21(30-2)22(31-3)11-18(17)26-24(15)19(27)9-16(14)23(20)25(29)32-4/h10-11,14,16,19-20,23,26H,5-9,12H2,1-4H3/t14-,16+,19+,20+,23+/m1/s1 INCHIAUX=IVYXJTZIJHTTGG-VYMMWHKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474843 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474843 SCANS=275 115.054184 0.03019 117.069786 0.050519 130.065186 0.025036 132.08075 0.038146 134.096542 0.069053 143.073013 0.05627 144.080734 0.032366 146.060013 0.062141 146.096359 0.050285 147.104233 0.046083 158.060028 0.119156 159.067841 0.049667 160.075806 0.325122 162.091461 0.04079 171.067856 0.039525 172.075668 0.042686 173.083817 0.613705 173.114029 0.037077 174.054993 0.09255 174.063843 0.039937 186.091248 0.029724 188.070602 0.153865 189.078537 0.347347 189.110092 0.026252 191.094193 0.033793 192.101883 0.035143 194.11763 0.065063 202.08609 0.040576 204.102371 1.0 204.135162 0.063935 206.117569 0.121512 217.10968 0.031949 240.1017 0.026857 254.117477 0.027239 266.138367 0.03528 END IONS BEGIN IONS TITLE=CCMSLIB00012474844 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pachysiphine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@]12CC(C(OC)=O)=C3NC4=C([C@@]35CCN([C@@]25[H])C[C@H]6O[C@@H]16)C=CC=C4 INCHI=InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19+,20-,21+/m1/s1 INCHIAUX=AUVZFRDLRJQTQF-VYLCYAPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474844 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474844 SCANS=285 103.053925 0.033864 105.069435 0.05435 106.065422 0.086508 107.073387 0.157548 107.080269 0.024582 108.080513 0.621597 108.087349 0.111451 108.095795 0.025031 108.104622 0.02865 109.088432 0.108062 109.095856 0.025301 115.055382 0.03416 116.049164 0.028436 117.056732 0.068147 118.065361 0.039809 119.084488 0.045831 120.080322 0.037993 121.088524 0.036868 122.096344 0.450694 122.103699 0.099294 127.054253 0.096872 128.049942 0.053847 128.063065 0.046075 129.070114 0.129677 129.076294 0.027436 130.02861 0.100452 130.064987 0.663606 130.072433 0.145396 130.081924 0.030309 130.091278 0.03138 131.048782 0.030878 132.044342 0.03906 132.080353 0.076668 132.085876 0.037243 134.096161 0.105816 135.10498 0.038467 136.112534 0.166275 136.119858 0.045189 138.05426 0.02861 140.049393 0.029679 142.065857 0.05347 143.073395 0.058717 144.080978 0.075262 146.06102 0.04843 153.06842 0.026182 154.065323 1.0 154.073059 0.194293 154.08696 0.042426 154.094894 0.043476 156.044327 0.386376 156.080185 0.429821 156.08786 0.068566 158.059814 0.705301 158.080719 0.030112 158.089386 0.031535 160.075745 0.074283 166.065048 0.148429 166.074982 0.026086 167.072647 0.240549 167.081802 0.066836 168.081085 0.17242 168.090576 0.026811 169.087143 0.030891 170.05983 0.067024 170.094452 0.032777 180.080185 0.181938 180.090164 0.031707 182.059967 0.301463 182.095932 0.032839 184.038956 0.090243 184.075363 0.427986 184.084183 0.08059 186.055115 0.174522 186.065643 0.037009 186.091873 0.095464 191.072403 0.031302 192.080811 0.092731 193.088409 0.069857 194.058411 0.038041 194.061234 0.030151 194.096359 0.149009 194.108276 0.031966 196.075851 0.02902 204.081131 0.066287 205.087204 0.037669 206.096359 0.050668 207.10437 0.047839 208.074631 0.078374 208.110733 0.035667 209.107574 0.067655 212.070694 0.046818 214.085815 0.099264 216.063492 0.033759 217.09082 0.06681 219.091629 0.028858 219.103912 0.027694 220.076294 0.028538 221.109467 0.026614 221.118134 0.035412 221.122894 0.029376 222.092133 0.033554 231.102417 0.028193 233.107895 0.025714 234.092468 0.02776 234.127106 0.039135 235.136002 0.02755 236.144119 0.043632 241.095596 0.081331 241.106339 0.029416 250.120529 0.03117 252.102356 0.136256 252.112686 0.047401 293.165833 0.029267 END IONS BEGIN IONS TITLE=CCMSLIB00012474845 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Panarine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]([N+](C/C1=C/C)(C)[C@H]2C3)(C[C@@H]1C2(C([O-])=O)[H])C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C20H22N2O2/c1-3-11-10-22(2)16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?,22?/m0/s1 INCHIAUX=JCECAVUEIWGKAR-IFQRIBKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474845 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474845 SCANS=286 103.054306 0.039501 105.067436 0.033115 106.065773 0.087043 107.073021 0.421698 107.165474 0.02652 108.078896 0.088722 115.05468 0.060334 116.056396 0.02616 117.063583 0.085897 118.065895 0.035973 120.081367 0.215827 121.088005 0.099451 122.096092 0.856203 122.194229 0.058634 123.100266 0.091773 127.054337 0.051735 128.059937 0.103771 129.069427 0.110778 130.066345 0.13936 131.073212 0.071453 132.080994 0.150402 133.08606 0.034249 134.096725 0.098916 135.101868 0.034071 136.112396 0.119239 143.073669 0.087798 144.080811 0.412638 145.08519 0.063197 146.09613 0.047354 148.112076 0.201306 149.115234 0.028536 151.063583 0.236547 152.065018 0.037395 154.066391 0.034704 156.081207 0.109959 158.096237 0.036905 164.070786 0.029744 166.086044 1.0 166.200195 0.064613 167.074905 0.036093 167.088593 0.125406 168.081741 0.048135 174.091614 0.032668 180.08226 0.041197 192.081345 0.024948 193.089264 0.027894 194.096497 0.034077 204.081589 0.053407 205.087433 0.030924 206.0961 0.04564 207.102051 0.02701 217.089005 0.040436 218.095154 0.040761 219.100388 0.024984 231.100281 0.028752 232.107483 0.02573 233.110947 0.025648 277.169525 0.024836 279.186554 0.033061 305.166321 0.116509 306.169189 0.033693 END IONS BEGIN IONS TITLE=CCMSLIB00012474846 PEPMASS=353.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pandine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@@](O)(C1)[C@H]2N3[C@@H]4[C@H]1[C@H]2C(C(OC)=O)=C([C@@]54CC3)NC6=C5C=CC=C6 INCHI=InChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14+,17-,18+,20-,21-/m1/s1 INCHIAUX=SLUFFIKFMLYKDM-IVRGDMEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474846 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474846 SCANS=287 115.04348 0.054546 127.042313 0.026877 128.044357 0.035233 129.056503 0.037066 130.053574 0.055482 142.051727 0.027279 143.059128 0.026271 144.066971 0.057236 154.050812 0.071323 155.05603 0.03068 156.065338 0.052332 157.071228 0.026778 166.050491 0.03808 167.0569 0.080835 168.059875 0.066501 169.061081 0.060214 171.075302 0.032778 178.050323 0.027971 179.056442 0.026466 180.063919 0.128614 181.066132 0.090338 182.069962 0.093359 183.074554 0.218238 184.076675 0.047667 191.055511 0.02991 192.062073 0.044659 193.068939 0.05727 194.077454 0.100878 195.078674 0.037633 204.061737 0.078279 205.065628 0.052179 206.070953 0.079217 207.076172 0.049041 208.082382 0.033023 211.067276 0.061803 217.067856 0.079184 218.072922 0.091535 219.075897 0.070329 220.079269 0.045177 221.086502 0.065699 222.090332 0.025659 231.075806 0.042669 232.084656 0.044186 233.088272 0.025439 245.084793 0.066417 246.093323 0.041117 249.083252 0.026249 259.097412 0.030096 264.112885 0.032527 321.130341 1.0 321.286377 0.058936 322.133392 0.323962 323.136414 0.043681 END IONS BEGIN IONS TITLE=CCMSLIB00012474847 PEPMASS=471.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Paucidactine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34[C@H]5OC([C@@]6(C[C@]7(CC[C@]146)CCCN(C5=O)[C@]37[H])O)=O)C=CC(OC)=C2OC)=O INCHI=InChI=1S/C24H26N2O8/c1-31-13-6-5-12-14(15(13)32-2)26(20(29)33-3)23-9-8-21-7-4-10-25-17(27)16(24(12,23)18(21)25)34-19(28)22(23,30)11-21/h5-6,16,18,30H,4,7-11H2,1-3H3/t16-,18-,21+,22+,23+,24-/m0/s1 INCHIAUX=KVCMSSAYBDEFDL-FGXAQCGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474847 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474847 SCANS=288 105.069794 0.156304 110.059921 0.094215 120.080559 0.328889 120.08815 0.076553 121.052521 0.101777 123.080727 0.134627 146.096329 0.158468 148.076233 0.078307 149.047501 0.109602 160.112534 0.083744 172.075775 0.363644 174.090485 0.095625 186.090805 0.084599 188.069855 0.116028 188.106735 0.183383 190.085373 0.080491 192.065231 1.0 192.07431 0.213943 202.051239 0.11518 211.063141 0.102806 214.086136 0.099701 216.102264 0.101059 218.081161 0.193652 223.062042 0.126914 224.070908 0.100235 225.078339 0.126204 237.101562 0.100486 238.073517 0.200075 238.084381 0.145881 239.056015 0.088015 239.094406 0.083262 240.101288 0.11174 244.061264 0.166215 248.071289 0.078745 249.078156 0.117701 249.102905 0.080083 250.08577 0.215208 251.080368 0.076414 251.094055 0.116287 251.117645 0.140048 252.064926 0.114613 252.090454 0.127004 252.101654 0.155333 252.125397 0.20166 253.096985 0.12467 254.081604 0.110651 254.11673 0.129561 255.088684 0.093364 255.1129 0.175723 256.060547 0.339 256.071289 0.089673 256.096558 0.295299 262.086823 0.122292 262.109039 0.081764 263.081604 0.088673 263.093231 0.111529 263.117889 0.109038 264.102295 0.084742 265.096985 0.154297 266.067902 0.164952 266.080017 0.128159 266.105469 0.115481 266.116547 0.087267 266.141388 0.103594 267.088379 0.092709 267.113464 0.226045 268.096344 0.211991 268.121094 0.096534 268.133423 0.084635 269.104919 0.092037 269.127319 0.085702 270.111847 0.164527 273.086792 0.078787 276.101044 0.108798 277.133667 0.100031 278.080383 0.112571 278.115784 0.106431 278.141785 0.130864 279.113129 0.150279 279.124725 0.075568 280.095886 0.179207 280.13385 0.10154 281.090973 0.136193 281.104584 0.12803 281.128387 0.653375 281.141663 0.092027 282.075867 0.295503 282.098846 0.119903 282.112122 0.250373 283.107269 0.147787 283.143524 0.222211 288.12558 0.082277 289.133575 0.077578 290.103577 0.100152 290.119202 0.082709 291.08786 0.090651 291.113007 0.190919 291.125092 0.102702 292.084473 0.090461 292.096771 0.119335 292.133057 0.075836 293.091614 0.458854 293.103699 0.105173 293.129364 0.351097 293.138397 0.077083 294.112305 0.120342 295.108276 0.087557 295.144043 0.353167 296.091919 0.208878 297.122864 0.162128 297.159424 0.086918 303.09549 0.096302 303.112732 0.125574 304.096771 0.084301 304.1185 0.126583 304.131927 0.089159 305.092804 0.090909 305.104126 0.080339 305.12851 0.2496 306.098969 0.08989 306.11203 0.082546 306.136749 0.123312 307.108307 0.129538 307.144623 0.159967 308.090698 0.090595 308.114868 0.078528 308.126923 0.145168 309.124115 0.352076 309.135559 0.094858 309.159943 0.108316 311.103363 0.235391 311.140198 0.079086 311.174591 0.136917 316.121307 0.088186 317.128571 0.107941 319.107788 0.228846 319.119141 0.09943 319.145325 0.100676 320.126923 0.119331 321.085297 0.0872 321.123047 0.448635 321.160034 0.141356 323.138458 0.509029 323.151947 0.090023 324.085754 0.090358 325.118622 0.164263 325.154205 0.084736 331.107727 0.092493 333.123352 0.255551 334.130493 0.141394 335.102203 0.08015 335.13858 0.148327 337.117493 0.292464 337.153961 0.230187 337.16507 0.079691 339.170288 0.247242 349.118073 0.118832 349.154266 0.150295 350.125702 0.124325 351.134399 0.334967 361.117767 0.098691 365.111145 0.077382 365.149231 0.1712 367.165558 0.151999 379.132416 0.077389 393.144928 0.140647 395.159607 0.119253 END IONS BEGIN IONS TITLE=CCMSLIB00012474848 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Paucidactine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C1O[C@@H]2[C@]34C(C=CC=C5)=C5N[C@@]36CC[C@]7(CCCN(C2=O)[C@]47[H])C[C@@H]16 INCHI=InChI=1S/C20H20N2O3/c23-15-14-20-11-4-1-2-5-13(11)21-19(20)8-7-18(10-12(19)16(24)25-14)6-3-9-22(15)17(18)20/h1-2,4-5,12,14,17,21H,3,6-10H2/t12-,14-,17-,18+,19+,20-/m0/s1 INCHIAUX=RXSVOULOBWUVFQ-ZQWMEVDHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474848 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474848 SCANS=289 106.065475 0.080894 110.096313 0.047057 112.075821 0.068242 117.069572 0.027353 120.080856 0.050661 122.09594 0.056571 124.076401 0.031442 128.05014 0.036668 130.065567 0.20257 130.0737 0.03294 134.096893 0.029298 142.065903 0.025339 143.074203 0.039609 144.081116 0.127611 148.077072 0.028727 148.112213 0.029961 150.091278 0.029729 154.064789 0.041102 156.081055 0.140048 156.089691 0.028958 166.065872 0.049428 167.073303 0.188009 167.080704 0.049567 168.081131 0.248435 169.089325 0.047398 170.096909 0.898062 170.105392 0.190624 170.118073 0.052583 170.126892 0.043286 172.076675 0.02556 179.073318 0.042885 180.081284 0.465477 180.089951 0.09345 181.088715 0.114024 182.096863 0.214013 182.105835 0.048255 184.075775 0.035618 192.080719 0.063343 193.089233 0.132833 193.09761 0.035532 194.084091 0.058493 194.096878 0.342879 194.106857 0.05681 195.091782 0.156112 196.076019 0.027958 196.111801 0.033241 204.080917 0.080837 205.089432 0.042154 206.08371 0.039912 206.096649 0.406215 206.106934 0.068216 207.091415 0.128746 207.104614 0.167072 207.114105 0.033676 208.099335 0.07741 208.112518 1.0 208.121429 0.20357 208.135391 0.059047 208.146118 0.051572 209.107697 0.407191 209.119675 0.25181 209.129623 0.049984 209.140991 0.030848 210.12793 0.069973 211.086334 0.029855 213.078598 0.031833 214.087021 0.045481 217.089478 0.029393 218.09639 0.099438 218.106613 0.025758 219.093704 0.056146 219.104294 0.059783 220.101089 0.026525 220.112228 0.246824 220.121872 0.053288 221.107132 0.111992 221.119354 0.048977 222.114868 0.06217 222.128021 0.065622 223.123505 0.101004 225.077698 0.026781 225.103043 0.040913 226.086441 0.035936 232.112778 0.048552 233.107758 0.05299 233.119583 0.064624 234.091934 0.043996 234.115967 0.030666 234.130371 0.02694 235.086975 0.068461 235.098083 0.024972 235.123505 0.47447 235.133179 0.087745 236.094452 0.045446 236.107391 0.057657 236.143967 0.04614 237.13913 0.428067 245.108475 0.033569 246.127762 0.052191 247.123657 0.113286 247.130707 0.02511 248.130997 0.053208 248.143982 0.064703 249.139526 0.065779 250.086594 0.062073 250.110748 0.02838 251.095932 0.026233 251.15416 0.063629 252.102295 0.808578 252.11235 0.159752 252.128098 0.036579 252.139587 0.039336 253.109879 0.185735 253.120697 0.043053 254.118225 0.473598 254.129974 0.096737 254.143143 0.024988 261.103088 0.047153 263.118469 0.140131 263.128357 0.026985 263.154266 0.052642 265.132202 0.038713 265.170319 0.062206 275.119781 0.025734 275.15274 0.02811 281.128784 0.071854 281.16507 0.070699 291.149933 0.027015 293.165985 0.031343 309.158539 0.042459 END IONS BEGIN IONS TITLE=CCMSLIB00012474849 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Paucidactine E [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C1[C@]2([H])[C@@]34NC5=CC=CC=C5[C@]36[C@]7([H])[C@@](CCCN7C[C@@H]6O1)(C2)CC4 INCHI=InChI=1S/C20H22N2O2/c23-16-13-10-18-6-3-9-22-11-15(24-16)20(17(18)22)12-4-1-2-5-14(12)21-19(13,20)8-7-18/h1-2,4-5,13,15,17,21H,3,6-11H2/t13-,15+,17+,18-,19-,20+/m1/s1 INCHIAUX=ZTEFAHDCOLVJDL-ZNJDGQGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474849 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474849 SCANS=290 105.069344 0.068667 106.064812 0.108047 108.080635 0.133959 109.088371 0.052834 110.096268 0.558368 110.103561 0.088853 115.054123 0.070749 117.057076 0.050705 117.069527 0.049091 118.065239 0.066775 120.080612 0.247165 120.087494 0.034881 121.088875 0.029655 122.059929 0.024645 122.096176 0.401715 122.103844 0.063574 124.075943 0.031933 127.053452 0.037897 128.062073 0.05637 129.069916 0.282326 129.077469 0.045389 130.065094 0.514898 130.072586 0.082337 131.072876 0.034514 132.080688 0.056941 133.088516 0.024906 134.096558 0.130683 136.075302 0.024566 136.112335 0.05792 141.07016 0.035648 142.065338 0.10438 143.072754 0.117493 143.082779 0.029942 144.080811 0.47539 144.088791 0.073839 146.095993 0.043866 148.075516 0.050914 150.091492 0.127505 153.069397 0.027422 154.064774 0.151494 154.073975 0.027755 155.06015 0.033673 155.072708 0.097117 156.080811 0.755436 156.089188 0.118148 156.105896 0.032618 157.088776 0.043014 158.096405 0.173154 158.105042 0.030996 166.06546 0.024879 167.072922 0.328228 167.082245 0.063148 168.080856 0.559887 168.089203 0.096688 168.101303 0.050928 168.110001 0.028011 169.07608 0.030877 169.088867 0.098292 170.060135 0.04582 170.096207 0.310542 170.103943 0.0552 172.075775 0.026235 179.085129 0.025675 180.080872 0.726552 180.089905 0.146736 180.10704 0.033557 181.076218 0.030228 181.088745 0.152893 181.097824 0.032921 182.083862 0.07815 182.096512 0.395349 182.105362 0.080658 183.090271 0.026071 183.104111 0.057322 184.112076 0.088049 186.091034 0.042452 191.072464 0.048898 192.081375 0.077256 193.088669 0.170987 193.100433 0.030545 194.096359 0.28391 194.105881 0.052099 195.092041 0.223776 195.103622 0.092145 196.075882 0.047614 196.099014 0.084116 196.111877 0.201004 196.11972 0.04413 197.107407 1.0 197.116547 0.183533 197.135529 0.04543 204.080612 0.136461 204.090317 0.028548 205.088638 0.151231 205.096375 0.034397 206.096436 0.241297 206.105743 0.055408 207.091949 0.039469 207.104309 0.096845 208.099289 0.057981 208.111786 0.430934 208.121414 0.078004 209.107208 0.212313 209.117645 0.053809 210.114914 0.08716 210.127335 0.089311 217.088654 0.061252 218.096359 0.13348 219.103912 0.168209 219.113663 0.030016 220.112167 0.233025 220.122681 0.047313 221.107254 0.106055 221.118942 0.048233 222.115051 0.09776 222.127319 0.152507 222.137222 0.027447 223.123047 0.585293 223.132111 0.122221 223.157532 0.031156 224.130875 0.311475 224.140762 0.084512 225.138565 0.479551 225.148514 0.100349 232.11203 0.063804 233.107239 0.025283 234.128082 0.220617 234.137802 0.040977 235.123199 0.193302 235.13446 0.037938 236.106689 0.034543 236.130737 0.133053 236.142654 0.061869 237.138489 0.030186 246.128021 0.027538 247.122192 0.043343 248.14415 0.034311 249.138184 0.106156 250.158676 0.026222 251.118011 0.03429 251.154068 0.246787 251.162369 0.059712 263.15387 0.046816 277.169189 0.030363 279.14856 0.044467 279.186981 0.034608 280.13382 0.051485 305.163147 0.044217 323.175201 0.586844 323.187225 0.114643 323.215576 0.032496 END IONS BEGIN IONS TITLE=CCMSLIB00012474850 PEPMASS=441.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Paucidactinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@]1([C@@]2([C@@H]3C4)C(C=CC5=C6OCO5)=C6N(C(OC)=O)[C@@]27CC8)N4CCC[C@@]18C[C@@]7(O)OC3=O INCHI=InChI=1S/C23H24N2O7/c1-29-19(27)25-15-12(3-4-14-16(15)31-11-30-14)23-13-9-24-8-2-5-20(18(23)24)6-7-21(23,25)22(28,10-20)32-17(13)26/h3-4,13,18,28H,2,5-11H2,1H3/t13-,18+,20-,21-,22-,23+/m1/s1 INCHIAUX=ODZZMZFWEHWQBP-CEHOVHHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474850 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474850 SCANS=291 100.074921 0.03596 106.066368 0.03891 108.083176 0.037864 110.095436 0.067453 122.095558 0.048149 123.078751 0.040225 136.07605 0.045474 160.075958 0.035918 165.069016 0.043309 167.072617 0.04066 170.060852 0.030941 179.084732 0.032272 180.079758 0.078058 180.084702 0.038126 184.062851 0.040873 188.070663 0.033165 192.080856 0.25447 192.090591 0.0461 194.096863 0.143685 195.068558 0.03937 196.074707 0.06582 198.055664 0.031379 200.070587 0.065849 202.049835 0.044431 204.080994 0.058809 205.087814 0.036717 206.095917 0.111822 208.075134 0.056337 208.109192 0.06396 208.112732 0.096745 210.091782 0.06253 211.099915 0.03189 214.086609 0.031812 216.064911 0.058174 220.075989 0.659742 220.097473 0.034497 220.110458 0.041815 221.106689 0.033377 222.091782 0.482089 222.101852 0.068985 222.115768 0.056877 223.061539 0.057824 224.070587 0.203781 224.108551 0.048335 232.059296 0.03605 234.114487 0.032334 236.073746 0.031631 236.106583 0.10599 236.113815 0.044769 237.103668 0.109385 237.114151 0.034454 238.085663 0.344648 241.057953 0.037727 241.063797 0.033421 242.081116 0.034032 246.075226 0.03887 248.068451 0.051144 248.072403 0.043263 250.08609 1.0 250.111359 0.057665 250.120804 0.062164 251.095108 0.067112 252.101166 0.080304 253.093185 0.042853 254.080307 0.250724 254.090103 0.04364 258.090912 0.039887 261.100403 0.052473 262.084412 0.05069 263.08139 0.033178 264.067474 0.034822 265.096497 0.103991 267.075531 0.03059 267.113647 0.03716 269.126465 0.03856 270.064484 0.037647 274.085114 0.031612 277.093933 0.031006 277.100525 0.037147 277.136139 0.030298 278.079834 0.035363 279.112671 0.042231 280.095947 0.209272 280.103485 0.067388 280.110596 0.046584 280.131653 0.032225 281.091736 0.163734 281.103333 0.051228 282.076416 0.471038 282.085297 0.09002 282.111176 0.049164 284.091278 0.03212 291.111053 0.038166 292.094849 0.035161 293.095154 0.059638 293.129486 0.043086 293.137146 0.03852 294.101227 0.066847 296.091766 0.030558 305.130096 0.045984 306.11145 0.03452 307.144989 0.030427 309.156769 0.034907 310.106384 0.128432 310.117004 0.031383 311.140289 0.030493 313.083374 0.056349 317.126831 0.068219 318.132721 0.031314 319.144806 0.040434 326.120148 0.035517 326.129395 0.038574 327.13504 0.152376 327.144379 0.036851 335.137268 0.133882 335.142944 0.062683 337.118561 0.074581 337.15387 0.043851 341.10968 0.040758 341.117432 0.033553 363.134277 0.053831 365.149078 0.049022 369.142212 0.042761 395.161713 0.06099 441.165619 0.089337 END IONS BEGIN IONS TITLE=CCMSLIB00012474851 PEPMASS=316.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pauridianthinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(C1)C2=CN=CC=C2C1(O)C3=NC=CC4=C3NC5=C4C=CC=C5 INCHI=InChI=1S/C19H13N3O2/c23-16-9-19(24,14-6-7-20-10-13(14)16)18-17-12(5-8-21-18)11-3-1-2-4-15(11)22-17/h1-8,10,22,24H,9H2 INCHIAUX=DVZQCYRQASRYPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474851 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474851 SCANS=292 102.042244 0.036022 115.063049 0.374501 115.070435 0.045251 140.058563 0.174932 142.074493 0.026033 167.069763 0.254286 167.07869 0.039657 189.079498 0.032263 214.074799 0.066946 215.082504 0.047328 216.090073 0.062018 217.085419 0.02839 218.093201 0.04866 229.0858 0.043483 230.09346 0.033583 241.085495 0.085307 242.093536 0.663382 242.103729 0.076216 242.125671 0.025392 243.101379 0.543047 243.111893 0.068736 253.08551 0.030853 255.088913 0.045786 267.088745 0.050123 268.096405 0.489709 268.10672 0.065912 269.10434 1.0 269.115234 0.108584 269.141907 0.046446 270.112152 0.827037 270.123108 0.095828 270.146179 0.038218 271.096161 0.058127 280.096558 0.085675 281.103821 0.074197 296.090912 0.099459 297.09903 0.069753 298.106995 0.254645 298.118134 0.043048 END IONS BEGIN IONS TITLE=CCMSLIB00012474852 PEPMASS=541.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pauridianthoside [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C=C[C@@H]1[C@H](C(C2=NC=CC3=C2NC4=C3C=CC=C4)=O)C(C(OC)=O)=CO[C@H]1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O INCHI=InChI=1S/C27H28N2O10/c1-3-12-18(22(32)20-19-14(8-9-28-20)13-6-4-5-7-16(13)29-19)15(25(35)36-2)11-37-26(12)39-27-24(34)23(33)21(31)17(10-30)38-27/h3-9,11-12,17-18,21,23-24,26-27,29-31,33-34H,1,10H2,2H3/t12-,17-,18+,21-,23+,24-,26+,27+/m1/s1 INCHIAUX=AJDXZVKKPZRUNN-XWCSSPLHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474852 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474852 SCANS=293 109.028297 0.058713 127.039017 0.03908 140.049515 0.049407 167.060379 1.0 167.068802 0.106437 167.090195 0.03986 168.068115 0.233049 168.076584 0.034857 169.075958 0.082674 193.075882 0.068169 194.083679 0.167161 194.09288 0.028813 195.055023 0.112646 197.070877 0.052199 206.083481 0.035521 219.091629 0.031376 221.070862 0.740063 221.080429 0.072357 221.103729 0.02997 230.083496 0.029114 234.07872 0.032239 235.086472 0.026908 243.091583 0.070346 244.099335 0.057948 245.107071 0.175544 247.08667 0.040638 247.122925 0.03673 248.094513 0.053792 249.065811 0.550782 249.07634 0.074895 249.101532 0.048422 250.073608 0.577207 250.084396 0.071523 255.091309 0.049635 256.099304 0.066866 257.107086 0.057292 258.078522 0.116087 262.110168 0.032243 263.081238 0.071948 263.117615 0.131142 271.086212 0.071578 272.094086 0.109002 273.102264 0.813976 273.113159 0.088307 273.136871 0.038335 275.081268 0.214316 275.117615 0.048813 277.060638 0.394284 277.096832 0.029145 278.068512 0.69634 278.079681 0.093033 278.103455 0.032879 284.094116 0.031098 285.101837 0.038486 286.073639 0.084083 289.097015 0.029209 290.104736 0.040948 291.112793 0.85289 291.123749 0.090533 291.148224 0.03962 292.084229 0.027016 293.091949 0.108368 299.08078 0.054055 300.089294 0.117515 301.097229 0.90942 301.108704 0.112044 301.133026 0.041049 303.076294 0.032671 311.081604 0.033971 317.091522 0.045646 318.099884 0.026586 319.107727 0.522707 319.119415 0.06578 327.076111 0.032214 329.092041 0.601942 329.103546 0.086199 329.129578 0.025995 333.123596 0.039661 347.102203 0.033726 361.117798 0.034126 END IONS BEGIN IONS TITLE=CCMSLIB00012474853 PEPMASS=705.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Perhentidine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6CO)=C(OC)C=C5)C[C@H]2N3C)=O INCHI=InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27+,28+,32?,34-,36-,37-,38-,39-/m1/s1 INCHIAUX=PWHZHCVKDMDPAP-NKPUFFNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474853 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474853 SCANS=294 174.091293 0.048898 188.106705 0.163777 190.086182 0.03745 192.101944 0.574762 192.111526 0.125807 214.123154 0.035213 255.149597 0.076005 280.134766 0.025531 293.162384 0.025216 310.142731 0.04376 336.159332 0.10586 348.159332 0.036452 361.19046 0.025239 379.201416 1.0 379.214935 0.237332 379.233612 0.06597 379.242523 0.046731 379.249298 0.040429 END IONS BEGIN IONS TITLE=CCMSLIB00012474854 PEPMASS=705.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Perhentidine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC(C1=COC[C@]2([H])[C@@]1([H])C[C@@H]3C4=C(C5=C(N4C)C(C[C@@H](C(C)=O)[C@]6([H])C[C@@H]7C8=C(C9=CC=CC=C9N8C)C[C@@H](N7C)C6CO)=C(OC)C=C5)C[C@H]2N3C)=O INCHI=InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27-,28-,32?,34+,36+,37+,38+,39+/m0/s1 INCHIAUX=PWHZHCVKDMDPAP-ADQHWVMMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474854 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474854 SCANS=295 123.043747 0.02476 124.075905 0.076246 164.106583 0.036482 174.091278 0.025902 188.106979 0.202316 190.085831 0.063327 192.101837 0.685615 192.110367 0.146713 192.123032 0.031237 192.133423 0.030283 214.121628 0.04034 224.107483 0.032297 238.123657 0.024941 251.154587 0.027198 255.149078 0.047458 280.132477 0.024657 310.141998 0.050794 336.15921 0.102769 336.171112 0.028304 348.163177 0.035526 361.190063 0.030629 379.201508 1.0 379.214203 0.219119 379.246002 0.050682 END IONS BEGIN IONS TITLE=CCMSLIB00012474855 PEPMASS=705.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Perhentinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC([C@H]([C@]1([H])C[C@@H]2C3=C(C4=CC=CC=C4N3C)C[C@@H](N2C)[C@@H]1CO)CC5=CC(C6=C7[C@H]8C[C@@]9([H])C(C(C)=O)=COC[C@@]9([H])[C@H](N8C)C6)=C(N7C)C=C5OC)=O INCHI=InChI=1S/C43H52N4O5/c1-22(49)26(27-14-39-42-30(16-36(44(39)3)32(27)19-48)25-10-8-9-11-35(25)46(42)5)12-24-13-29-31-17-37-34-21-52-20-33(23(2)50)28(34)15-40(45(37)4)43(31)47(6)38(29)18-41(24)51-7/h8-11,13,18,20,26-28,32,34,36-37,39-40,48H,12,14-17,19,21H2,1-7H3/t26-,27+,28+,32-,34-,36-,37-,39-,40-/m1/s1 INCHIAUX=IVWWZRUIGFCZGZ-BKVHFPRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474855 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474855 SCANS=296 107.070923 440.446411 108.079819 822.814819 122.060249 230.223206 124.075661 2194.00293 124.084091 502.053101 126.090538 344.45459 132.079803 757.056274 144.080505 1096.180054 146.095947 592.43811 146.10231 210.140594 148.075211 519.865112 149.083832 220.889694 150.091354 478.699493 151.076675 346.25 157.086594 330.699402 158.096802 2467.500977 158.105118 482.036011 160.073792 235.769196 162.092957 375.816895 164.10614 713.920471 164.112946 300.857605 165.110596 328.260406 169.090164 217.333298 170.098495 564.76001 172.11113 229.7202 174.089859 221.183807 182.099747 267.796112 183.104965 482.223907 183.111847 209.865906 184.112183 988.785217 184.119614 350.333313 188.106827 370.097809 190.086716 4301.596191 190.097168 796.857117 190.110031 218.032898 192.102341 6056.128906 192.111801 1113.255005 192.123383 329.307709 192.128281 261.166687 192.133072 257.127106 194.116699 359.304413 195.103516 233.4104 196.110825 368.66861 197.106613 640.66217 198.109985 329.587891 198.12886 310.432007 199.098679 221.574997 199.121384 538.643982 200.106415 261.531494 200.112305 305.803711 201.114731 339.909393 208.112762 463.557892 209.117813 255.113602 210.114136 466.531494 210.128128 243.399994 211.122513 229.207794 212.109238 309.349213 213.115311 1360.213989 213.126968 576.156372 213.136978 207.017303 214.15799 272.432098 222.128372 543.568176 223.126556 294.189392 223.134995 211.347198 224.10611 475.25531 224.113251 252.104004 234.126785 208.006607 237.093552 295.761414 237.11676 301.688599 238.122391 1802.600952 238.131805 311.006714 239.124649 221.504196 239.15625 661.011902 240.137161 571.420288 250.123001 622.646729 250.160553 219.194107 251.155182 1478.578979 251.168518 320.175812 252.101868 477.721802 253.109558 261.213715 253.134293 368.765594 255.14476 318.111786 255.150162 276.235291 255.157822 258.760101 264.136871 403.323303 266.117004 201.025604 267.125092 588.115479 267.136597 253.777298 269.16275 327.006012 270.174835 202.570602 276.137238 239.440201 282.148956 970.080078 282.163727 257.06131 308.168427 213.7202 310.144958 5105.912109 310.166656 265.66861 310.171387 231.028595 310.182281 211.612503 320.164154 217.200806 330.150055 223.837799 336.164642 205.963303 339.205292 332.410614 347.19223 225.243896 348.15863 722.792419 348.170776 202.966003 349.188141 414.25 349.194733 591.204529 349.202148 227.263199 364.177521 528.268677 367.196533 243.0 379.179321 206.844299 379.201965 89200.21875 379.2388 4789.259766 380.219391 778.676392 393.217316 477.113586 435.226959 214.75 514.286621 305.939514 514.308472 295.177612 562.303345 207.027802 626.357056 244.050003 656.350525 391.651611 687.388977 840.093323 687.398621 555.782593 705.399658 3548.486084 705.414795 1444.39502 705.43512 260.327911 705.445251 286.381012 705.451599 251.041702 END IONS BEGIN IONS TITLE=CCMSLIB00012474856 PEPMASS=323.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pericyclivine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@]2([H])C[C@@](N1[C@@]([C@@H]2C(OC)=O)([H])C3)([H])C4=C3C5=CC=CC=C5N4 INCHI=InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?/m0/s1 INCHIAUX=VXRAIAAMNNTQES-PEMUAGBOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474856 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474856 SCANS=297 101.038948 0.029076 102.045677 0.026408 103.05423 0.105597 104.054092 0.037662 105.06813 0.058267 106.0653 0.484773 107.072426 0.39693 108.080299 0.328165 109.083351 0.039974 115.054115 0.283196 116.057266 0.101671 117.059425 0.330501 118.06398 0.129651 120.080055 0.089851 121.087517 0.087666 122.095436 0.092389 127.05407 0.251126 128.060211 0.732013 129.069 0.789242 130.066299 0.672267 131.071564 0.213479 132.079712 0.189859 133.082336 0.03375 134.060806 0.058631 136.075562 0.065156 139.053925 0.036988 139.07399 0.045209 140.054611 0.042829 141.065155 0.048835 142.065842 0.09246 143.073135 0.452349 144.080261 0.763565 145.083252 0.122802 146.093887 0.03815 148.075897 0.03203 151.062027 0.346228 152.063324 0.147661 153.066818 0.060526 154.065414 0.305097 155.071625 0.196326 156.080414 0.923305 157.085785 0.286211 158.095413 0.315053 159.097427 0.056964 160.076584 0.076223 164.067429 0.035037 165.069916 0.110647 166.06897 0.098983 166.085983 1.0 167.073776 0.728117 167.085785 0.141825 168.080505 0.857535 169.083054 0.220677 170.095078 0.244948 171.098328 0.054187 177.066788 0.025385 178.07074 0.080075 179.075974 0.087505 180.080704 0.235399 180.097092 0.115703 181.087143 0.127802 182.09053 0.059783 183.092712 0.040034 189.069046 0.029341 190.069275 0.041736 191.073074 0.191235 192.079834 0.220929 192.091843 0.067144 193.087402 0.276938 194.095383 0.361036 195.098007 0.131227 196.101761 0.040151 202.076797 0.035771 203.078415 0.038739 204.080566 0.268811 205.085678 0.190859 206.093964 0.409198 207.100876 0.297933 208.106628 0.112354 209.109634 0.029807 216.080673 0.090769 217.087753 0.303975 218.092407 0.211941 219.093582 0.251361 220.101685 0.163004 221.108002 0.069345 222.124893 0.201185 223.128189 0.060033 229.087952 0.032265 230.095871 0.197767 231.102051 0.236478 232.106598 0.168922 233.107559 0.157681 234.115021 0.121407 235.121841 0.111586 236.127045 0.037879 244.106827 0.032419 245.111313 0.025077 246.126022 0.157387 247.124756 0.158085 248.123657 0.083057 249.136169 0.08886 261.112 0.033194 262.114166 0.051169 263.152405 0.154077 264.156952 0.060786 274.123322 0.038146 276.12204 0.024764 279.112976 0.033573 289.133057 0.030101 291.14801 0.082196 292.151672 0.026405 306.148376 0.032099 323.174927 0.077391 324.178101 0.027634 END IONS BEGIN IONS TITLE=CCMSLIB00012474857 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Perivine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1C2CC(C3=C(C[C@]([C@@H]2C(OC)=O)([H])NC\1)C4=CC=CC=C4N3)=O INCHI=InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13?,16-,18?/m0/s1 INCHIAUX=NKTORRNHKYVXSU-PBMZLJAQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474857 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474857 SCANS=298 103.050667 0.214728 104.046524 0.055277 105.065208 0.076394 106.061951 0.258883 107.050804 0.045017 107.057121 0.047841 108.077484 0.089177 115.050362 0.382451 116.050644 0.052474 117.057442 0.19983 117.064819 0.033212 118.061623 0.090571 119.081558 0.032606 120.076881 0.102339 121.06118 0.201246 122.057457 0.156897 124.071999 0.4315 127.050842 0.120932 128.054031 0.19372 129.065689 0.222649 130.061737 1.0 130.164047 0.040367 131.063141 0.039262 132.07756 0.148034 133.051147 0.028776 134.055817 0.053919 134.091415 0.04212 136.071884 0.040612 139.05162 0.056146 140.045975 0.051885 142.061874 0.15632 143.06987 0.141437 144.077133 0.552463 145.067932 0.034584 148.071884 0.049964 151.058853 0.193096 152.061707 0.054901 154.062103 0.241139 155.06929 0.066054 156.076599 0.265116 157.075851 0.071068 158.081116 0.140473 159.088013 0.119532 162.08783 0.095006 164.066711 0.061433 165.065903 0.039612 166.068192 0.030857 166.082184 0.529939 167.068695 0.187909 168.076096 0.086591 169.074051 0.076739 170.059097 0.030454 176.063187 0.04921 178.071182 0.038765 179.072632 0.034052 180.078476 0.15425 181.081985 0.04861 182.077759 0.040286 183.068375 0.055017 184.071976 0.211352 185.069626 0.037526 186.087234 0.025684 191.071503 0.093172 192.077728 0.069652 193.083893 0.058301 194.091095 0.066998 204.077286 0.30475 205.08493 0.131087 206.090164 0.11259 207.094299 0.036319 208.101303 0.092311 217.085083 0.080804 218.092621 0.129358 219.100327 0.08207 220.106857 0.159426 221.106827 0.036982 230.092377 0.039286 231.094406 0.030884 232.092941 0.028981 233.087738 0.073866 234.124466 0.121546 235.08403 0.058148 236.094345 0.039658 237.134186 0.032698 244.107849 0.029568 247.111755 0.045851 248.103851 0.116535 262.118286 0.063882 263.114349 0.03172 265.128082 0.089146 279.143738 0.036504 END IONS BEGIN IONS TITLE=CCMSLIB00012474858 PEPMASS=411.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Picraline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]([C@@]4(C(COC(C)=O)2C(OC)=O)C[C@H]5N3C\1)(O5)NC6=C4C=CC=C6 INCHI=InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18-,19-,21?,22-,23-/m0/s1 INCHIAUX=DXTJMQCRVFWNBD-ATDXHQETSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474858 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474858 SCANS=299 106.054497 1.0 106.147652 0.026821 107.061653 0.474815 108.06974 0.553099 109.073067 0.053407 115.042412 0.033268 117.048233 0.026714 120.068314 0.02894 127.041191 0.02637 128.045715 0.04483 129.056259 0.093056 130.05278 0.113276 131.057724 0.03236 132.066727 0.033424 142.050934 0.037145 143.057724 0.030226 144.065765 0.070775 154.049469 0.107369 155.055511 0.041355 156.064682 0.155106 157.068878 0.031099 158.045151 0.04066 166.048752 0.038669 167.055801 0.136704 168.063049 0.191254 169.066422 0.039443 180.062393 0.045669 184.056808 0.090443 190.066406 0.032193 191.053848 0.032352 192.060944 0.051892 193.067947 0.041256 194.068268 0.046977 195.050583 0.033638 196.055939 0.048687 204.060318 0.071461 205.065536 0.036699 206.073135 0.033492 214.064301 0.067026 217.066864 0.061921 218.072266 0.062182 219.074722 0.04408 220.065308 0.048637 228.077759 0.031519 230.072266 0.056979 231.075485 0.059073 232.081406 0.05498 233.084366 0.032289 243.072205 0.026663 244.080688 0.053928 245.083725 0.062344 246.090347 0.064003 247.095901 0.037655 250.062302 0.045303 252.076401 0.040087 257.082245 0.027551 258.086395 0.024562 259.092163 0.026619 261.110504 0.040665 273.10672 0.03173 282.083984 0.045819 289.10376 0.053794 291.117859 0.038722 301.102966 0.026455 319.111694 0.033617 321.126526 0.02646 351.135223 0.035171 END IONS BEGIN IONS TITLE=CCMSLIB00012474859 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Picrinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H][C@](N1[C@@H]2C3)(C[C@H]4/C(C1)=C\C)[C@]5(O2)[C@]3(C4(C(OC)=O)[H])C6=CC=CC=C6N5 INCHI=InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12?,15-,16-,17?,19?,20+/m1/s1 INCHIAUX=BDXYPHKGNUGUFG-GYWDWSIUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474859 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474859 SCANS=300 101.037788 0.027548 103.053574 0.042492 106.064522 1.0 106.071175 0.10661 106.078804 0.057906 106.088242 0.054911 108.080132 0.113114 115.053627 0.168755 115.060654 0.028394 116.048782 0.047028 117.056664 0.073205 118.064377 0.05418 120.080032 0.048023 127.053505 0.084981 128.048767 0.191485 128.060745 0.089101 129.069077 0.073305 130.064346 0.181535 130.071808 0.026494 139.053391 0.029613 140.04866 0.041187 142.064377 0.064265 143.072083 0.097417 144.04364 0.037758 144.080063 0.122366 151.053665 0.030204 152.061295 0.055338 154.064331 0.176536 154.072617 0.026785 156.079987 0.082199 164.06134 0.035234 165.069061 0.067844 166.06424 0.066901 167.072113 0.180122 167.081268 0.025253 170.059586 0.025548 178.064224 0.039369 178.076324 0.034221 179.071915 0.041669 180.079941 0.205851 180.088486 0.034722 189.068954 0.032126 190.064346 0.058369 191.072159 0.287175 191.081329 0.049759 192.079773 0.123221 192.087814 0.025944 193.087601 0.06441 202.076569 0.026383 203.071915 0.043971 204.079971 0.378018 204.089264 0.052065 206.095474 0.290148 206.104019 0.049817 216.079956 0.170769 217.087692 0.263813 217.096954 0.04714 218.095245 0.086443 219.090668 0.077336 219.101501 0.038681 220.074615 0.02815 228.079926 0.070538 229.087357 0.030593 230.095398 0.051795 231.090759 0.040091 232.098557 0.032285 233.106415 0.029676 245.106766 0.03253 END IONS BEGIN IONS TITLE=CCMSLIB00012474860 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiocarpamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@]2([H])C[C@@](N1CC3)([H])C4=C3C5=C(N4[C@@H]2C(OC)=O)C=CC=C5 INCHI=InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 INCHIAUX=NTMOAQDHNZYZMZ-QWCNWJGKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474860 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474860 SCANS=301 103.054153 0.070185 105.070068 0.051549 106.065674 0.074629 107.072876 0.076479 108.081589 0.036379 115.054367 0.08408 117.057175 0.10407 117.07003 0.046821 118.064896 0.109388 119.072784 0.059306 120.081024 0.191519 121.089165 0.076646 122.096931 0.119235 127.054764 0.045713 128.050018 0.058272 128.062088 0.115659 129.069458 0.184346 129.076828 0.040293 130.065186 0.351964 130.073166 0.043748 132.08075 0.090702 134.060654 0.058425 142.064972 0.076933 143.072952 0.243727 143.082031 0.031585 144.080826 0.232968 144.089203 0.045596 146.060638 0.041767 148.075195 0.133164 150.091034 0.030301 152.107056 0.100645 154.064697 0.136577 155.072693 0.089985 156.080444 0.1135 156.089752 0.025202 157.089233 0.024992 158.096588 0.06645 165.070023 0.03215 167.073166 0.186127 167.080719 0.030887 168.08075 0.224826 168.090591 0.028962 170.097137 0.049818 178.064545 0.032113 178.077301 0.035139 179.072983 0.101679 179.085251 0.043788 180.080902 0.693207 180.090515 0.09616 180.10144 0.038741 182.097092 0.066037 191.073105 0.159035 192.080658 0.091416 193.08902 0.277099 193.099014 0.054154 194.096725 0.164848 194.107315 0.024694 204.080704 0.567716 204.090042 0.109201 205.088791 0.273316 205.098343 0.042911 206.09639 0.49232 206.105972 0.112056 208.111801 0.179284 208.121109 0.028757 216.080841 0.031691 217.088638 0.587656 217.098419 0.069394 218.096115 1.0 218.106979 0.136151 218.129974 0.03118 219.104233 0.362095 219.11377 0.062641 220.111877 0.760594 220.121002 0.134716 220.135452 0.029272 222.128601 0.026149 230.097229 0.109056 231.104187 0.070111 232.100052 0.045281 232.112305 0.988709 232.122375 0.148414 232.148346 0.035469 233.107529 0.128944 234.09256 0.036059 234.127762 0.918371 234.137604 0.196805 234.151489 0.032444 234.163712 0.033508 238.086945 0.057268 246.091232 0.046607 246.127197 0.026032 247.123703 0.115451 261.103088 0.031166 262.085693 0.044386 263.153778 0.035151 264.102325 0.046607 294.150299 0.025902 END IONS BEGIN IONS TITLE=CCMSLIB00012474861 PEPMASS=397.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiocarpine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@@]34CC[C@]5([C@H](C(OC)=O)C4)N(C(OC)=O)C6=CC=CC=C6C51CCN2CCC3 INCHI=InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16?,19-,21+,22?,23+/m0/s1 INCHIAUX=SQVLFJQJOPEBAA-NTZCFJRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474861 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474861 SCANS=302 108.081558 0.07878 109.089294 0.288554 124.112709 1.0 124.211899 0.029789 198.091949 0.062222 279.14856 0.032461 293.1651 0.03199 321.196655 0.080716 352.176483 0.079343 379.203583 0.047813 380.209839 0.092752 397.212219 0.058203 END IONS BEGIN IONS TITLE=CCMSLIB00012474862 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiocarpinilam [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@]3(CCCN24)CC[C@]5([C@H](C(OC)=O)C3)N(C)C6=CC=CC=C6C51CC4=O INCHI=InChI=1S/C22H26N2O3/c1-23-16-7-4-3-6-14(16)21-13-17(25)24-11-5-8-20(19(21)24)9-10-22(21,23)15(12-20)18(26)27-2/h3-4,6-7,15,19H,5,8-13H2,1-2H3/t15?,19-,20+,21?,22+/m0/s1 INCHIAUX=MZNKKVMOBDPECG-NHJVSKPTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474862 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474862 SCANS=303 110.095268 0.059958 143.072922 0.035454 144.07959 0.046584 158.094849 0.035356 166.064804 0.025756 167.072266 0.033141 168.079773 0.038077 180.079803 0.051269 188.06958 0.035588 193.082764 0.024818 194.093048 0.03623 202.084915 0.081702 206.09407 0.044375 208.109085 0.031776 221.106155 0.070287 253.09729 0.039179 254.104599 0.032168 268.131683 0.032428 279.147034 0.028188 281.127655 0.134238 282.135376 0.15925 311.174469 0.077055 367.200958 1.0 367.363464 0.065647 368.204193 0.043201 END IONS BEGIN IONS TITLE=CCMSLIB00012474863 PEPMASS=353.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiocarpinine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12C34CCC([C@]51CCN2CCC3)([C@H](C(OC)=O)C4)N(C)C6=C5C=CC=C6 INCHI=InChI=1S/C22H28N2O2/c1-23-17-7-4-3-6-15(17)21-11-13-24-12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)26-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,20?,21+,22?/m0/s1 INCHIAUX=RRVQWUQWPISZCH-JEYPKMLYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474863 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474863 SCANS=304 101.039413 0.035605 102.04631 0.032164 103.054115 0.112448 105.068642 0.033049 106.065361 0.062582 107.073067 0.024829 108.080391 0.121771 110.096565 0.056974 115.053795 0.331181 116.057983 0.075093 117.061317 0.151487 118.064186 0.054644 120.080284 0.087425 122.095932 0.046655 127.053932 0.190821 128.059265 0.360343 129.066437 0.184331 130.065216 0.237144 131.072708 0.125599 132.080521 0.031503 139.054367 0.037735 140.05452 0.058976 141.065155 0.081962 142.064941 0.126718 143.073288 0.377843 144.080612 0.887671 145.086914 0.129279 146.095932 0.027006 151.053726 0.051324 152.062012 0.169338 153.061981 0.111925 154.065094 0.253863 155.07196 0.111799 156.080795 0.277756 157.087814 0.21211 158.05867 0.101062 158.095825 0.39103 159.067627 0.059539 159.094635 0.028525 165.069473 0.100623 166.067078 0.162947 167.072952 1.0 168.080399 0.659451 169.085083 0.29662 170.095535 0.146787 171.101059 0.028864 172.076736 0.080201 178.070541 0.091171 179.073792 0.180226 180.080612 0.574381 181.087448 0.435431 182.095642 0.286326 183.09848 0.042536 184.110703 0.331639 185.115112 0.03653 190.069153 0.025695 191.074341 0.12898 192.080841 0.196978 193.087555 0.190193 194.095779 0.478156 195.096786 0.277496 196.105789 0.188069 197.107376 0.032826 203.073456 0.036682 204.080475 0.206248 205.087402 0.154004 206.094894 0.258485 207.099701 0.184158 208.109024 0.150524 209.108093 0.271577 210.121384 0.087419 211.122421 0.242664 217.088379 0.13229 218.095963 0.186083 219.100906 0.08561 220.109283 0.108383 221.108856 0.130821 222.119186 0.085676 223.123383 0.190119 224.126877 0.034414 231.102432 0.036039 232.109879 0.059799 233.112076 0.034421 234.116714 0.046213 235.123077 0.079607 236.131454 0.028087 237.137878 0.102674 239.152679 0.028277 249.137131 0.099625 250.142776 0.025473 END IONS BEGIN IONS TITLE=CCMSLIB00012474864 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiocarpoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@@]34CC[C@]5([C@H](C(OC)=O)C4)N(C(OC)=O)C6=CC=CC=C6C51CC[N+]2([O-])CCC3 INCHI=InChI=1S/C23H28N2O5/c1-29-18(26)16-14-21-8-5-12-25(28)13-11-22(19(21)25)15-6-3-4-7-17(15)24(20(27)30-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16?,19-,21+,22?,23+,25?/m0/s1 INCHIAUX=LUMKFAALHXMJDY-BCNCZDIBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474864 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474864 SCANS=305 108.08149 0.223396 109.089417 0.995749 109.18277 0.032622 110.09565 0.043824 120.081421 0.049985 122.096909 0.108165 124.112923 1.0 130.065948 0.025829 134.09668 0.050366 136.11261 0.068815 143.074692 0.02749 144.081512 0.044622 146.096558 0.036043 154.066299 0.083541 155.073349 0.028156 156.081787 0.025289 158.096298 0.036108 166.066391 0.056231 167.073685 0.048365 168.081741 0.095193 169.084427 0.033242 170.091293 0.03499 180.081711 0.061304 181.084488 0.036825 182.087814 0.031773 188.071671 0.036319 193.085785 0.028774 194.09407 0.079762 201.078888 0.030668 202.08667 0.038514 204.083847 0.055106 205.088623 0.036544 206.096039 0.08268 207.100281 0.051015 208.108566 0.034015 213.078873 0.080033 214.08754 0.068473 217.08876 0.026545 218.096848 0.033552 219.095291 0.045769 220.107925 0.048187 221.108063 0.065246 222.115005 0.025534 223.121841 0.025479 226.084381 0.060101 227.083878 0.066429 232.110489 0.034603 234.104462 0.034162 235.120377 0.042544 238.087631 0.048124 239.093903 0.043188 240.100388 0.033607 241.07724 0.049133 247.118988 0.03522 249.127777 0.045925 252.10202 0.032969 253.101318 0.028531 255.113174 0.02491 263.124786 0.033589 265.109192 0.055107 266.115875 0.036352 267.116608 0.06003 275.120544 0.05067 277.135925 0.067954 279.114044 0.047412 280.12085 0.042179 281.129242 0.167769 282.136627 0.071668 293.130524 0.036914 295.144958 0.230075 303.148315 0.030546 305.164581 0.053449 307.143311 0.053926 308.1539 0.027488 309.160461 0.275231 310.167328 0.076484 323.175995 0.051736 335.174286 0.084195 336.179718 0.045761 337.191742 0.267622 353.161011 0.066878 363.171387 0.706826 364.176453 0.076859 367.165558 0.032188 368.173706 0.133559 381.181946 0.709631 382.18454 0.035996 395.197693 0.975871 395.365631 0.029939 396.204773 0.431752 413.208191 0.763109 413.383423 0.028075 414.210724 0.043557 END IONS BEGIN IONS TITLE=CCMSLIB00012474865 PEPMASS=717.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiokomenine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C(C1)[C@]2(CC3)[C@@]4(C5=CC(CC6=CC=C(N(C)C7(C(C(OC)=O)C8)C9%10[C@@H](N(CCC%11)CC%10)[C@]8%11CC7)C9=C6)=CC=C5N2C)CCN%12CCC[C@@]31[C@H]%124 INCHI=InChI=1S/C45H56N4O4/c1-46-34-9-7-28(24-30(34)42-17-21-48-19-5-11-40(38(42)48)13-15-44(42,46)32(26-40)36(50)52-3)23-29-8-10-35-31(25-29)43-18-22-49-20-6-12-41(39(43)49)14-16-45(43,47(35)2)33(27-41)37(51)53-4/h7-10,24-25,32-33,38-39H,5-6,11-23,26-27H2,1-4H3/t32-,33?,38+,39+,40-,41-,42+,43-,44-,45-/m1/s1 INCHIAUX=RJJDPKDKAKXJTE-USOAUOQFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474865 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474865 SCANS=306 277.170135 0.025711 279.186462 0.036711 331.180969 0.033774 333.197174 0.074551 363.207062 0.031061 365.223114 0.257966 597.358826 0.054038 603.369446 0.029701 629.38501 0.074515 651.369629 0.094462 653.384766 0.030845 683.396057 0.144404 685.410889 0.0347 715.422363 0.1896 717.4375 1.0 717.661072 0.052576 718.441101 0.097375 END IONS BEGIN IONS TITLE=CCMSLIB00012474866 PEPMASS=689.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiokomenine B [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OC(C(C1)[C@]2(CC3)[C@@]4(C5=CC(CC6=CC=C(N(C)C7(C(C(OC)=O)C8)C9%10[C@@H](N(CCC%11)CC%10)[C@]8%11CC7)C9=C6)=CC=C5N2)CCN%12CCC[C@@]31[C@H]%124)=O INCHI=InChI=1S/C43H52N4O4/c1-45-33-8-6-27(23-29(33)41-16-20-47-18-4-10-39(37(41)47)12-14-43(41,45)31(25-39)35(50)51-2)21-26-5-7-32-28(22-26)40-15-19-46-17-3-9-38(36(40)46)11-13-42(40,44-32)30(24-38)34(48)49/h5-8,22-23,30-31,36-37,44H,3-4,9-21,24-25H2,1-2H3,(H,48,49)/t30?,31-,36+,37+,38-,39-,40-,41+,42-,43-/m1/s1 INCHIAUX=STYFAKVWGOAWSV-LFNASCDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474866 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474866 SCANS=307 110.089058 0.051726 122.206871 0.038158 124.272736 0.046991 134.493042 0.029351 136.551346 0.032625 292.943451 0.046024 318.926331 0.033665 320.938873 0.211766 321.94223 0.034473 334.939453 0.0291 338.929169 0.096336 366.905975 0.054623 584.117798 0.036604 586.12207 0.026103 602.038269 0.049358 612.0047 0.045725 621.945374 0.048169 637.861023 0.102456 638.859436 0.046339 639.869141 0.044331 643.877014 0.029185 655.7854 0.079096 656.788208 0.041505 657.788513 0.025748 669.734314 0.045315 671.744751 0.025529 687.66394 0.176846 688.66394 0.095522 689.671631 1.0 690.67041 0.551398 END IONS BEGIN IONS TITLE=CCMSLIB00012474868 PEPMASS=615.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pleiomutinine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@]([H])([C@]2(C(OC)=O)[H])C[C@@]3([H])[C@@]([C@]4(C5)CCN3C\1)(C6=CC=CC7=C6N5[C@@]8([C@]9([H])C)[C@@]7%10[C@]%11([H])[C@@]9(CCCN%11CC%10)CC8)N2C%12=C4C=CC=C%12 INCHI=InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39+,40-/m1/s1 INCHIAUX=NHYWHOQGRJLYBG-XYIXMZRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474868 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474868 SCANS=309 105.068001 0.049177 106.063469 0.037205 108.079605 0.130433 109.082481 0.036661 110.093529 0.095717 115.049896 0.050706 117.053841 0.045156 118.060844 0.028262 120.077515 0.091101 121.086594 0.042107 122.094948 0.574921 123.100868 0.081647 124.110313 0.31017 130.064087 0.028416 132.081879 0.05769 134.094452 0.051987 136.11084 0.396415 138.125778 0.088279 143.073013 0.034065 144.079727 0.119361 145.084381 0.030441 148.110748 0.225224 149.113739 0.025703 150.125244 0.100207 154.061401 0.06608 156.078918 0.082498 158.095322 0.044823 160.10965 0.039901 167.070084 0.032703 168.07991 0.078636 169.074905 1.0 170.088745 0.139934 171.09639 0.028941 180.080078 0.056067 181.083664 0.046544 183.090881 0.052659 184.107468 0.034206 188.140976 0.029936 193.082993 0.053744 194.09053 0.061524 196.111389 0.049451 202.086868 0.106918 204.079468 0.041471 205.080261 0.05046 206.094406 0.07413 207.10379 0.054813 208.108109 0.082672 209.113968 0.075841 210.117935 0.033569 217.080612 0.037973 218.088806 0.038874 219.100143 0.048871 220.107056 0.082953 221.111359 0.062275 221.123199 0.050204 222.121216 0.045161 230.087982 0.035723 231.100418 0.0864 232.103027 0.104199 233.112305 0.041302 235.119247 0.05697 244.105637 0.040456 245.11644 0.038651 246.12355 0.100303 247.121765 0.171651 248.13472 0.090322 249.131134 0.034259 249.153778 0.026417 250.147537 0.031629 258.121826 0.033611 259.120544 0.035417 260.126526 0.055074 261.137665 0.0995 262.154449 0.039704 265.0979 0.026021 268.129883 0.029171 271.121979 0.026703 273.143921 0.027636 275.14975 0.029199 280.103333 0.027777 281.107147 0.038487 285.137543 0.027395 287.145905 0.059102 293.197815 0.054686 297.134033 0.030633 306.105408 0.032775 307.110992 0.034852 308.120789 0.027868 309.135223 0.084738 310.141388 0.039187 311.143738 0.026575 313.169525 0.025581 315.183258 0.032081 317.201904 0.028788 319.121307 0.027058 320.128265 0.029253 323.154999 0.045113 333.139587 0.057342 335.145172 0.029714 335.159668 0.031227 344.126343 0.027036 345.126465 0.061833 347.145844 0.056041 349.167816 0.048382 355.13324 0.028329 358.157959 0.037287 359.152191 0.071697 361.170624 0.037053 363.178864 0.024836 371.247864 0.033208 372.154114 0.036521 373.165161 0.06977 374.168915 0.042435 375.177673 0.066521 385.167664 0.047278 387.181671 0.096578 388.179993 0.025674 389.192627 0.044998 400.173859 0.038794 401.198425 0.055337 402.206818 0.028885 403.209747 0.062386 415.204315 0.025707 432.242645 0.024865 456.232239 0.063096 463.233215 0.076465 482.251465 0.026644 492.259277 0.107209 510.28302 0.055186 512.300415 0.131257 526.30542 0.032643 570.323181 0.037831 572.31897 0.073227 615.361328 0.081113 END IONS BEGIN IONS TITLE=CCMSLIB00012474869 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Polyneuridine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@@H]2CC(N1[C@H](C2(C(OC)=O)CO)C3)C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1 INCHIAUX=RCEFXZXHYFOPIE-GEKSJJQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474869 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474869 SCANS=310 103.046906 0.030989 106.05751 0.096116 108.073357 0.131627 115.046066 0.102602 116.044052 0.02904 117.051514 0.07969 118.052689 0.034122 118.060394 0.040545 120.07016 0.036859 121.049698 0.025863 122.086082 0.029183 127.046227 0.031612 128.048462 0.048607 129.06012 0.042505 130.056305 0.339446 131.059937 0.060773 132.070297 0.042503 134.05098 0.027844 136.065857 0.111495 142.056488 0.03479 143.063324 0.109139 144.071228 0.188445 151.05098 0.065251 152.057449 0.061152 154.054779 0.072033 155.059113 0.042351 156.068253 0.117783 160.062485 0.036551 164.059326 0.120299 165.065399 0.064751 166.072113 0.075577 167.062424 0.147994 168.069305 0.182376 169.070297 0.094233 170.083725 0.167672 171.086304 0.062469 180.068481 0.092321 182.076996 0.058483 183.073196 0.02713 183.082489 0.024775 191.060104 0.038355 193.07222 0.050255 194.080017 0.053677 195.073883 0.025709 204.065308 0.087654 205.070206 0.055786 206.080612 0.056761 207.085709 0.028489 217.073502 0.090463 218.077896 0.073464 219.078293 0.080636 220.078766 0.046029 222.079147 0.025472 230.079773 0.042193 231.084122 0.033279 232.092636 0.042252 233.088776 0.063993 234.104553 0.027853 235.10585 0.065818 238.067917 0.03034 244.093002 0.037238 245.088821 0.02516 247.081192 0.024691 249.116104 0.03013 258.114471 0.024559 261.085968 0.043376 275.134949 0.028431 279.090881 0.034012 293.10553 0.027166 294.11734 0.136283 321.139679 0.113152 353.163239 1.0 354.16687 0.315892 355.169495 0.05142 END IONS BEGIN IONS TITLE=CCMSLIB00012474870 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Polyneuridine Aldehyde [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=CC1([C@@H](N2C/C3=C/C)CC4=C(C2C[C@H]13)NC5=C4C=CC=C5)C(OC)=O INCHI=InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1 INCHIAUX=BRJNQOSDCDNITN-GEKSJJQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474870 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474870 SCANS=311 103.054047 0.040548 104.048645 0.029719 105.069748 0.041915 106.064987 0.256935 106.071884 0.052456 107.049477 0.032278 107.072701 0.106003 107.080261 0.024559 108.081116 0.051292 115.054276 0.081298 117.05687 0.105806 117.069283 0.030344 118.065056 0.049792 120.080879 0.04381 127.054619 0.040785 128.049347 0.026493 128.061996 0.094257 129.06987 0.221061 129.077469 0.041592 130.064835 0.266637 130.072449 0.03968 131.072586 0.047615 132.080429 0.101688 134.059937 0.055946 136.075348 0.066471 137.047028 0.027178 138.054855 0.032861 139.054794 0.025529 142.064621 0.037867 143.072968 0.153028 143.080948 0.030753 144.08075 0.194499 144.087036 0.045375 151.062744 0.542726 151.070862 0.082833 152.071991 0.028782 154.064804 0.06843 155.072861 0.032483 156.080566 0.316338 156.08934 0.047394 157.088806 0.078737 158.096024 0.121386 158.103958 0.02571 160.075516 0.072585 164.07074 0.135535 164.079636 0.024886 165.069336 0.031395 165.077866 0.037241 166.065125 0.069772 166.086151 1.0 166.09436 0.161503 166.111618 0.03885 167.072769 0.212754 168.080322 0.198709 168.088394 0.044342 169.075516 0.060925 170.096298 0.030518 180.081085 0.218726 180.090897 0.030407 181.076508 0.026529 182.09581 0.039275 190.065079 0.038623 191.072388 0.070264 192.080414 0.125814 192.089355 0.024745 193.088348 0.069892 194.05986 0.052449 194.096283 0.092302 204.08107 0.219806 204.090271 0.036346 205.088516 0.185315 205.098358 0.035508 206.096283 0.100074 216.080795 0.04859 217.088318 0.31919 217.099533 0.034562 218.096191 0.110518 219.104095 0.042395 220.075409 0.070998 220.101746 0.027563 220.112305 0.046954 222.054581 0.034602 228.08107 0.053663 229.088242 0.029969 230.096344 0.292766 230.1064 0.056474 231.103851 0.25251 231.113556 0.037016 232.111725 0.102022 233.08226 0.029847 234.127716 0.029908 238.08522 0.054505 241.088257 0.216622 241.097046 0.037193 242.096024 0.059936 243.10347 0.038699 244.11116 0.050372 245.10643 0.044987 247.122589 0.084661 254.096069 0.098061 255.104736 0.045639 256.111359 0.089505 257.106964 0.096362 257.116882 0.025665 258.092041 0.027665 258.115448 0.064988 259.125122 0.029518 273.137665 0.052654 END IONS BEGIN IONS TITLE=CCMSLIB00012474871 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Protostrychnine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@H](O)[C@@]([C@@](/C(C2)=C\CO)([H])C[C@@H]3N2CC4)([H])[C@@]5([H])[C@]34C6=CC=CC=C6N51 INCHI=InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/b12-5-/t13-,16+,17-,19-,20-,21+/m0/s1 INCHIAUX=UBCAPJGELHAUQV-WNUJMAAFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474871 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474871 SCANS=312 103.055321 0.026019 106.066429 0.178537 107.070564 0.028998 115.055191 0.069453 117.066841 0.053383 124.076996 0.40118 125.079491 0.035893 127.054321 0.026609 128.058609 0.045813 129.069443 0.043684 130.066772 0.141765 142.067856 0.025582 143.074585 0.0511 144.082108 0.243287 145.085434 0.029965 154.066559 0.068674 155.072571 0.030207 156.082336 0.053745 166.067413 0.086695 167.073578 0.160251 168.082153 0.179537 169.084305 0.046002 170.065659 0.029337 171.09317 0.040852 180.082214 0.090037 181.089111 0.032533 184.078003 0.057848 191.074539 0.061076 192.081848 0.068209 193.088333 0.046625 194.094238 0.077039 196.080963 0.075615 200.072952 0.02862 204.083221 0.094082 205.089478 0.069882 206.096298 0.058017 207.102798 0.025751 212.074127 0.041116 217.090744 0.082624 218.096649 0.078837 219.102951 0.047263 220.08577 0.16752 221.091309 0.040983 222.09668 0.054767 230.097672 0.034056 232.108383 0.028042 234.106583 0.029333 238.095398 0.031809 244.113388 0.0269 246.101898 0.034025 248.108597 0.039122 262.124176 0.036866 272.109192 0.039016 290.121338 0.039376 353.188599 1.0 354.191254 0.339069 END IONS BEGIN IONS TITLE=CCMSLIB00012474872 PEPMASS=455.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34[C@@H]5CN6[C@@]3([H])[C@](CC[C@]14C(OC)=O)(CC5=O)CCC6=O)C=CC=C2OC)=O INCHI=InChI=1S/C24H26N2O7/c1-31-16-6-4-5-13-18(16)26(21(30)33-3)23(20(29)32-2)10-9-22-8-7-17(28)25-12-14(15(27)11-22)24(13,23)19(22)25/h4-6,14,19H,7-12H2,1-3H3/t14-,19+,22-,23-,24+/m1/s1 INCHIAUX=QWAHFQISKZTEOO-JMSASQQJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474872 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474872 SCANS=313 108.044144 0.087493 110.061333 0.037953 120.04319 0.036886 122.059258 0.035061 130.064926 0.045665 131.072174 0.026845 134.060623 0.082422 136.039185 0.256676 136.046219 0.05457 144.079956 0.061736 146.05983 0.033033 148.038437 0.0463 148.075958 0.036322 149.069992 0.02629 150.054337 0.028313 155.072632 0.038664 156.081924 0.025415 159.068466 0.031346 160.074966 0.054928 161.083878 0.03255 164.070282 0.033222 168.080017 0.083272 169.089142 0.025324 170.096863 0.036978 172.075073 0.048481 174.091003 0.1049 176.034317 0.396704 176.072006 0.026153 180.080704 0.06111 183.069 0.024888 183.091644 0.034787 184.076218 0.12643 184.086441 0.032386 185.08403 0.086924 186.089066 0.057657 188.107285 0.077089 192.080338 0.027343 194.095779 0.051899 196.075638 0.04876 196.11113 0.024649 197.084351 0.052134 198.091003 0.086316 199.098831 0.120539 199.106995 0.035807 200.070892 0.058146 200.106827 0.549319 200.128387 0.028061 200.137695 0.033532 207.103668 0.026035 208.076263 0.068409 209.083374 0.120058 209.092896 0.039358 210.090912 0.10953 211.086929 0.078043 211.097412 0.16426 211.102798 0.032694 212.106522 0.072547 214.086899 0.050591 214.123077 0.04517 215.082428 0.043093 215.118774 0.033038 218.094833 0.026105 219.104218 0.036756 220.074783 0.062019 221.083511 0.049087 221.120743 0.030957 222.090973 0.037467 223.097946 0.085886 224.069016 0.025772 224.106628 0.69965 224.116257 0.118943 224.136642 0.030639 226.085114 0.033149 226.123016 0.310942 232.111603 0.041594 233.083115 0.046295 233.107193 0.028276 233.120636 0.035318 234.091507 0.068425 235.084549 0.043262 235.099579 0.054069 235.12561 0.028495 236.069489 0.029087 236.092712 0.024673 236.106537 0.100717 237.101685 0.038891 237.113617 0.068446 238.122452 0.078049 239.094742 0.032378 239.117859 0.041729 239.1315 0.170081 239.141998 0.029391 240.102188 0.051511 240.138214 0.144588 240.150452 0.031106 246.090637 0.052461 247.098877 0.078069 248.105881 0.170792 248.117218 0.036742 249.114517 0.057695 250.073013 0.031146 250.08667 0.050858 250.097839 0.03221 250.109558 0.069819 250.121262 0.143461 250.133804 0.02821 251.093765 0.077817 251.117737 0.05591 251.130005 0.034245 252.085449 0.026191 252.102707 0.07525 252.125839 0.054988 252.137878 0.054961 253.095261 0.041344 253.109375 0.065322 253.132034 0.044503 254.115463 0.02875 254.141846 0.025199 261.103455 0.043332 261.11554 0.039048 262.073456 0.025615 262.086151 0.046549 262.110138 0.026137 262.123627 0.227889 262.134705 0.028949 263.093201 0.066008 263.129578 0.050481 264.102509 0.107412 264.138153 0.07662 264.150909 0.028619 265.097473 0.095309 265.11087 0.089495 265.133881 0.092511 265.144989 0.096526 266.102539 0.046165 266.117615 0.249486 266.128632 0.046983 266.141296 0.042615 267.125336 0.084902 268.098999 0.030589 268.13266 0.048285 274.085815 0.037138 274.108826 0.027088 274.121765 0.033776 275.092285 0.029909 275.097534 0.026184 275.117737 0.030061 276.089325 0.026228 276.099518 0.046686 276.104156 0.036154 277.096893 0.247577 277.107544 0.036683 278.118286 0.083672 278.153625 0.02468 279.112335 0.120382 279.124207 0.033163 279.148743 0.060877 280.133331 0.097419 280.145447 0.027699 281.127869 0.064117 281.140167 0.037148 282.147186 0.026461 287.08197 0.025667 288.090485 0.043242 288.100281 0.032765 289.132324 0.052906 290.117584 0.089915 290.124664 0.025125 291.113251 0.222613 291.126251 0.041343 291.148987 0.041406 292.1008 0.028425 292.12851 0.041002 292.134003 0.025598 293.128082 0.165769 293.139221 0.054263 294.111633 0.026266 295.142761 0.026632 302.104431 0.027126 303.111664 0.061871 304.122864 0.030746 306.100616 0.038031 306.111664 0.051857 306.130554 0.040661 306.137512 0.078605 306.146118 0.047371 307.143951 0.867729 307.158722 0.145717 307.173676 0.045641 307.183105 0.063431 308.126678 0.031018 309.162201 0.030871 317.128448 0.095328 317.136658 0.034094 319.108612 0.048227 319.14447 0.046691 321.123077 0.056427 322.143463 0.046826 323.138397 0.034514 324.158691 0.028682 335.13916 1.0 335.162872 0.051793 335.17804 0.047548 345.126068 0.026454 347.137085 0.048062 351.169739 0.086807 351.182373 0.034377 363.135101 0.066068 381.144867 0.02463 395.158295 0.026633 END IONS BEGIN IONS TITLE=CCMSLIB00012474873 PEPMASS=469.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC(N1C2=C([C@]34[C@@H]5CN6[C@@]3([H])[C@](CC[C@]14C(OC)=O)(CC5=O)C=CC6)C=CC(OC)=C2OC)=O INCHI=InChI=1S/C25H28N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h5-8,15,20H,9-13H2,1-4H3/t15-,20+,23-,24-,25+/m1/s1 INCHIAUX=JQOHSPBYKPYMTF-COBYOQRRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474873 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474873 SCANS=314 105.069962 0.515181 106.064873 0.176959 118.064835 0.163608 128.062149 0.124568 131.085785 0.166296 133.064468 0.38264 143.08522 0.147595 156.080887 0.632373 163.049988 0.14417 170.096283 0.126711 182.060196 0.153195 184.075867 0.227 192.065582 0.5008 198.091736 0.19018 206.044525 0.364414 207.076431 0.222008 212.058426 0.168445 213.066345 0.213149 214.086075 0.23642 216.101776 0.149181 218.081497 0.163342 226.074066 0.173159 226.085709 0.169548 227.080765 0.180753 229.109253 0.249079 230.117661 0.127412 234.091064 0.178011 235.086502 0.219434 235.098557 0.132815 236.106812 0.258798 241.096832 0.125807 242.104767 0.183553 246.07785 0.149815 248.093292 0.124824 249.114105 0.285251 262.122131 0.124131 263.081299 0.387101 263.093109 0.132719 263.117584 0.125292 264.088959 0.32849 264.101318 0.278086 265.096527 0.154709 266.117035 0.155128 269.092682 0.135326 277.096222 0.173015 278.117371 0.247538 279.112823 0.532743 279.123749 0.147449 280.132385 0.143819 289.109375 0.146179 289.133453 0.160433 290.116486 0.149635 291.113129 0.205173 292.096375 0.132194 292.132477 0.137962 293.092346 0.125228 293.128326 0.142613 303.112549 0.204788 305.128082 0.179236 306.111877 0.194536 307.107605 0.231584 307.144135 0.478132 307.155304 0.130384 317.128784 0.155333 319.107544 0.354009 320.128448 0.202069 321.13382 0.129627 321.159943 0.433768 333.123901 0.238784 334.131134 0.163424 335.13916 0.405112 347.101288 0.131296 347.13855 0.174079 349.154877 1.0 349.167358 0.261666 361.117798 0.219523 377.149139 0.298832 395.160431 0.147304 409.175903 0.196597 END IONS BEGIN IONS TITLE=CCMSLIB00012474874 PEPMASS=381.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=C2N[C@@]3(C(OC)=O)CC[C@](CC4=O)(C56)C=CCN6C[C@@H]4C35C2=CC=C1 INCHI=InChI=1S/C22H24N2O4/c1-27-16-6-3-5-13-17(16)23-21(19(26)28-2)9-8-20-7-4-10-24-12-14(15(25)11-20)22(13,21)18(20)24/h3-7,14,18,23H,8-12H2,1-2H3/t14-,18?,20+,21+,22?/m0/s1 INCHIAUX=XPLYAIRFUUIGPK-JXUXTVJRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474874 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474874 SCANS=315 103.053741 0.041108 104.049614 0.089962 105.033302 0.087509 105.069931 0.108169 106.065208 0.056512 107.049599 0.036887 108.080681 0.041798 115.054253 0.039045 117.056694 0.038191 120.080948 0.07602 124.075569 0.054224 129.069916 0.036618 130.065094 0.038715 131.060211 0.153654 132.068375 0.053127 132.080444 0.050863 133.064713 0.054049 136.075439 0.108743 148.063477 0.043648 148.075073 0.0649 154.065369 0.061609 158.060394 0.042734 159.067642 0.054719 160.075836 0.189347 163.086319 0.048682 169.076141 0.070316 170.059479 0.042088 171.06778 0.045624 172.075043 0.038271 173.071014 0.132287 173.082703 0.074944 174.091049 0.1313 181.076492 0.046354 182.059357 0.077158 182.083405 0.050346 183.067703 0.05883 183.091537 0.039858 184.063248 0.129874 184.075333 0.116704 186.054901 0.041173 186.078781 0.037663 186.091324 0.131314 188.094528 0.079294 192.080917 0.042145 193.088638 0.040791 195.067337 0.03864 196.074631 0.050627 197.070923 0.837576 197.081787 0.255426 197.091904 0.06599 197.103363 0.049649 198.078751 0.481316 198.090118 0.190248 198.100006 0.050252 199.086685 0.229007 199.096512 0.04759 200.058334 0.045919 200.069656 0.050529 200.10672 0.046685 201.102127 0.084136 204.080597 0.122515 205.089035 0.105562 206.096329 0.039664 208.07547 0.037546 210.078278 0.074514 210.090683 0.143755 211.086441 0.078582 211.099136 0.066864 212.094437 1.0 212.104507 0.22908 212.12764 0.055477 213.102341 0.251851 213.111801 0.056808 215.08165 0.038728 218.096695 0.0515 219.092239 0.040087 219.104279 0.038624 220.075516 0.080033 221.083588 0.165434 222.078339 0.036584 222.090851 0.052843 223.086441 0.066639 223.098984 0.072558 224.106354 0.046232 225.102051 0.109761 229.073303 0.036575 234.090897 0.112477 235.086563 0.095423 235.098862 0.140111 236.093781 0.102416 236.10675 0.2371 236.118439 0.045248 237.101639 0.113032 237.114044 0.058082 238.110245 0.042542 238.122513 0.080873 239.118225 0.036371 243.076584 0.073415 246.091309 0.042569 247.098785 0.052078 248.093811 0.04392 248.106339 0.089745 249.102036 0.236214 249.113571 0.1168 250.085953 0.03906 250.109573 0.122406 250.122131 0.131517 251.117661 0.206625 251.129074 0.055972 252.125473 0.074556 252.136917 0.036372 253.133331 0.069875 257.091858 0.118745 260.107452 0.063814 261.102753 0.058221 261.114502 0.065275 262.086426 0.03631 262.109558 0.050035 262.122162 0.051346 263.117981 0.382757 263.129364 0.088259 264.125458 0.055695 264.137939 0.077029 265.097015 0.04038 265.13324 0.065939 273.102386 0.079619 276.101166 0.052178 276.138062 0.041174 277.097046 0.12604 277.108704 0.078089 277.133698 0.231589 277.143921 0.061628 278.11734 0.046945 278.141571 0.113626 279.112061 0.03775 279.149445 0.166701 287.118195 0.064488 288.126068 0.044562 289.134064 0.044709 292.133331 0.065559 293.164856 0.521272 293.176392 0.120517 303.148712 0.037617 307.142975 0.072182 319.144592 0.041506 321.159698 0.318559 321.171936 0.069694 END IONS BEGIN IONS TITLE=CCMSLIB00012474875 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(OC)[C@]12CC[C@](CC3=O)(C45)[C@@H](O)CCN5C[C@@H]3C14C6=CC=CC=C6N2 INCHI=InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16-,17?,19+,20+,21?/m0/s1 INCHIAUX=XKJBZHFBVFIQRP-RWCIGXLVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474875 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474875 SCANS=316 106.065125 0.096885 108.081017 0.038188 110.061462 0.030462 112.075897 0.056216 117.056854 0.036901 118.065353 0.031899 120.080933 0.055425 122.060387 0.098179 124.076416 0.053689 128.049545 0.042071 129.069855 0.088894 130.065521 0.201641 130.074295 0.052213 132.081528 0.060719 134.096069 0.028992 136.075638 0.057012 138.091431 0.049248 142.065384 0.031477 143.073334 0.032864 144.081604 0.155108 144.090668 0.036393 148.075745 0.0484 150.091904 0.102723 152.072037 0.054128 154.065674 0.077702 154.086395 0.02939 156.044556 0.06914 156.081131 0.322916 156.088623 0.046203 156.092117 0.038404 158.096024 0.063159 166.087509 0.030192 167.072922 0.16908 167.080261 0.036215 167.085968 0.031152 168.081024 0.504154 168.088516 0.08729 170.061325 0.051889 170.097015 0.090117 180.080673 0.134182 180.101501 0.031876 181.087265 0.03135 181.091385 0.031674 182.096863 1.0 182.105713 0.203524 182.118469 0.04523 182.128464 0.047347 188.070282 0.035767 191.073547 0.041024 192.079849 0.073026 194.096725 0.19288 194.106201 0.039664 195.09198 0.151242 195.104095 0.051231 196.11264 0.048493 204.080612 0.071693 205.089249 0.039255 206.097885 0.101698 207.091675 0.041259 208.076172 0.038906 208.112732 0.167649 208.12326 0.035094 209.107483 0.042438 210.091782 0.32848 210.099686 0.073937 210.127533 0.038067 217.087646 0.062688 218.097153 0.055764 219.10463 0.029292 220.112183 0.11368 221.107788 0.104197 221.119766 0.047998 222.091675 0.232159 222.102661 0.055683 222.113876 0.03512 223.12355 0.156636 223.13324 0.040225 224.107376 0.073157 232.112778 0.066185 233.083542 0.051523 233.107803 0.041977 233.115356 0.029994 234.091232 0.07956 234.131546 0.038703 235.097473 0.03053 235.122955 0.036788 236.106628 0.100929 237.13913 0.135703 238.123352 0.045012 239.118301 0.044285 244.111908 0.030184 247.100403 0.032538 247.123016 0.090541 248.10788 0.109603 248.116318 0.034805 249.114456 0.033156 249.135483 0.029652 250.122009 0.039407 251.117661 0.067799 260.106445 0.036887 262.123383 0.061338 263.154999 0.128503 265.133087 0.158835 265.142242 0.041892 281.166229 0.074315 291.151001 0.104786 309.160492 0.252088 309.169189 0.072217 309.175476 0.04569 369.18335 0.074359 END IONS BEGIN IONS TITLE=CCMSLIB00012474876 PEPMASS=413.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline E [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(OC)[C@]12CC[C@](CC3=O)([C@@]45[H])[C@@H](O)CCN5C[C@@H]3C14C6=CC=C(OCO7)C7=C6N2 INCHI=InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15-,18-,20+,21+,22?/m0/s1 INCHIAUX=GFMJIBZTXMWGAU-WWJILGLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474876 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474876 SCANS=317 100.075676 0.025559 106.064903 0.034154 108.081139 0.034998 110.06031 0.028507 120.081009 0.051188 122.060059 0.074145 124.075729 0.060806 126.054886 0.048915 132.081024 0.040286 136.075851 0.051135 138.091476 0.034227 142.065125 0.054693 148.075607 0.025383 150.054993 0.02706 150.091537 0.042341 152.071182 0.035557 154.065216 0.046366 168.080917 0.059422 170.060593 0.046671 170.096786 0.025344 172.075974 0.025396 174.055084 0.135599 174.063644 0.02663 182.060303 0.347434 182.069153 0.063458 183.067474 0.025559 184.075638 0.045559 188.070663 0.129899 188.080093 0.027628 196.075943 0.361122 196.084503 0.072994 198.055481 0.030196 198.091492 0.047443 200.034256 0.027026 200.070862 0.286086 200.07962 0.060839 202.087296 0.042586 208.076263 0.032867 210.091827 0.035692 212.070633 0.107623 214.050095 0.035844 214.086136 0.056012 220.076035 0.042908 222.09198 0.085904 224.070892 0.317388 224.080521 0.059295 224.105667 0.036677 226.086594 1.0 226.095779 0.164133 226.115631 0.056563 232.060867 0.037296 232.075394 0.028465 234.091599 0.051852 235.08638 0.02561 238.086685 0.109026 239.082001 0.162125 239.09317 0.059268 240.065765 0.041059 240.101898 0.041348 248.107498 0.034553 250.0867 0.13266 250.097336 0.025628 251.117828 0.045731 252.101639 0.083794 254.081329 0.359715 254.091797 0.073981 254.113342 0.0299 262.086761 0.027222 264.102356 0.069222 265.097198 0.068876 266.081573 0.10416 266.105164 0.031386 267.112823 0.076678 268.096893 0.064898 276.101929 0.029943 277.132904 0.031666 278.081451 0.029776 278.117859 0.025633 279.112915 0.047657 280.097809 0.058744 280.120483 0.031299 281.128479 0.059945 282.112549 0.037676 283.10788 0.030381 291.112549 0.032572 292.097382 0.055817 293.128876 0.049202 295.107574 0.024614 306.112274 0.039687 307.144409 0.076887 309.123566 0.194495 309.134735 0.052271 310.107086 0.026335 325.154724 0.060348 335.139496 0.102942 353.150116 0.350906 353.161865 0.084514 413.171692 0.047508 END IONS BEGIN IONS TITLE=CCMSLIB00012474877 PEPMASS=399.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Prunifoline F [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(OC)[C@]12CC[C@](CC3=O)([C@@]45[H])[C@@H](O)CCN5C[C@@H]3C14C6=CC=CC(OC)=C6N2 INCHI=InChI=1S/C22H26N2O5/c1-28-15-5-3-4-12-17(15)23-21(19(27)29-2)8-7-20-10-14(25)13-11-24(9-6-16(20)26)18(20)22(12,13)21/h3-5,13,16,18,23,26H,6-11H2,1-2H3/t13-,16-,18-,20+,21+,22?/m0/s1 INCHIAUX=PDLXHJKOGWFHQV-MCPZFKFLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474877 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474877 SCANS=318 100.075783 0.025669 106.065109 0.063795 108.080872 0.047582 120.08065 0.056544 122.060127 0.061253 124.075554 0.074925 126.055054 0.049093 132.080994 0.047695 136.075851 0.059125 138.091736 0.04449 148.075668 0.033424 150.0914 0.062199 152.070618 0.030319 154.065521 0.04614 155.072845 0.037092 160.075653 0.158858 160.083817 0.026212 166.065231 0.039445 167.07312 0.040675 171.067917 0.045387 174.091278 0.140579 180.080887 0.03808 182.060135 0.03331 183.067719 0.067469 184.075943 0.025159 186.055237 0.039399 186.091476 0.29133 186.100464 0.046425 188.070862 0.029783 188.106842 0.07769 196.075912 0.048857 197.083649 0.286828 197.09288 0.051931 198.091507 0.308985 198.100113 0.057639 200.070709 0.057597 200.106888 0.085976 209.083466 0.031722 210.091507 0.07787 211.099228 0.037456 212.107162 1.0 212.116211 0.119618 212.140854 0.058905 222.091507 0.057427 223.099548 0.04016 224.107056 0.076404 225.078552 0.033342 225.102325 0.090201 225.114288 0.043479 226.086075 0.028314 226.122986 0.053714 234.091782 0.032275 235.099152 0.044234 236.106934 0.05719 237.078644 0.030795 238.086044 0.036102 238.122818 0.111637 238.132828 0.025792 240.102081 0.364131 240.112366 0.058889 240.13588 0.03671 248.107666 0.035131 249.115051 0.025208 250.122925 0.0677 251.117996 0.05161 252.10231 0.138224 252.112106 0.030476 252.12587 0.034079 253.133942 0.088842 254.117767 0.068578 263.093964 0.04336 263.117645 0.025723 264.101929 0.042657 264.138214 0.032865 265.13324 0.035026 266.117584 0.067784 267.149261 0.0703 268.13327 0.040625 277.133636 0.037415 278.117767 0.048944 278.141663 0.030937 279.149689 0.038391 281.128296 0.028169 292.133881 0.033973 293.165039 0.071998 295.144409 0.149349 295.154999 0.033025 311.175842 0.055445 321.159882 0.056894 325.154877 0.074276 339.170563 0.252122 339.182709 0.048926 399.191711 0.035559 END IONS BEGIN IONS TITLE=CCMSLIB00012474878 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pseudostrychnine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1CC2[C@@]([C@@]3([H])C[C@]4(O)N(CC3=CCO2)CC5)([H])[C@@]6([H])[C@]45C7=CC=CC=C7N61 INCHI=InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16?,18-,19-,20-,21+/m0/s1 INCHIAUX=HCCFPODVEOBUMM-DHHHYNEKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474878 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474878 SCANS=319 115.05439 0.049696 117.067398 0.074371 127.053696 0.044946 128.055695 0.030402 130.065231 0.035396 143.073257 0.05506 144.080078 0.52898 145.083817 0.075958 154.065063 0.034896 156.079498 0.026488 167.07283 0.070343 168.079208 0.078384 169.085754 0.047618 180.079819 0.032276 182.095749 0.096486 183.096771 0.031143 184.109497 0.031938 207.091568 0.035042 210.091461 0.095963 211.094879 0.029452 305.163086 0.033489 333.15976 1.0 334.162933 0.330003 END IONS BEGIN IONS TITLE=CCMSLIB00012474879 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pseudoyohimbine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5 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-AECJZGCLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474879 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474879 SCANS=320 115.054131 0.123503 116.058006 0.032365 117.068275 0.201546 118.069336 0.036674 127.054314 0.082612 128.055634 0.044666 130.065414 0.071637 134.096344 0.028259 143.073181 0.166415 144.080658 1.0 144.187592 0.053293 145.083939 0.151716 158.096283 0.025999 194.117462 0.025764 212.128448 0.065993 355.203033 0.048552 END IONS BEGIN IONS TITLE=CCMSLIB00012474880 PEPMASS=605.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Pyrrovobasine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Mehdi Beniddir SMILES=C/C=C1CN(C2CC3=C(N([H])C4=C3C=CC=C4)C(C(N([H])C5=C6C=CC=C5)=C6CCN7C(C=O)=CC=C7CO)C[C@H]/1[C@@H]2C(OC)=O)C INCHI=InChI=1S/C37H40N4O4/c1-4-22-19-40(2)33-18-29-26-10-6-8-12-32(26)39-36(29)30(17-28(22)34(33)37(44)45-3)35-27(25-9-5-7-11-31(25)38-35)15-16-41-23(20-42)13-14-24(41)21-43/h4-14,20,28,30,33-34,38-39,43H,15-19,21H2,1-3H3/b22-4-/t28-,30-,33?,34+/m1/s1 INCHIAUX=JBZGGSXYBHQJIC-COKSYCFYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474880 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474880 SCANS=321 105.072624 0.044502 106.067574 0.036517 108.042557 0.534524 108.097893 0.046117 115.048874 0.03928 117.064781 0.080007 118.061386 0.036932 119.043777 0.028489 119.075508 0.039008 120.079842 0.046325 121.085648 0.045534 122.09375 0.444471 124.074135 0.044498 124.104919 0.027966 127.049088 0.032156 129.066254 0.192121 130.062439 1.0 130.165588 0.029177 131.074051 0.107146 132.042999 0.073308 132.075409 0.110924 133.067764 0.03851 134.056732 0.230121 136.078445 0.070109 136.105591 0.053973 138.088043 0.045311 144.07785 0.50262 145.081909 0.037642 146.090378 0.04867 148.068588 0.032094 148.109116 0.153535 150.08902 0.183258 151.070816 0.050895 152.060074 0.028263 154.06366 0.137129 155.071426 0.034184 156.077789 0.597663 156.155029 0.027543 157.078522 0.067476 158.077179 0.060689 160.11438 0.042584 164.101227 0.039064 166.063919 0.083627 167.071625 0.110549 168.080109 0.263178 169.084595 0.044855 170.09288 0.157961 172.094238 0.050504 174.094284 0.093994 176.1064 0.05173 178.090546 0.061364 180.098801 0.781635 180.176376 0.047114 181.093842 0.100441 182.057236 0.047863 182.103149 0.199546 183.068039 0.028045 184.105377 0.039354 191.068832 0.067817 192.084808 0.042796 193.088715 0.138515 194.091553 0.359449 195.088058 0.064269 196.076233 0.072527 196.110413 0.131293 198.11525 0.03205 204.079102 0.215417 205.085342 0.132703 206.097885 0.172154 207.10054 0.183493 208.107727 0.144097 209.10437 0.047676 214.085724 0.076203 216.070175 0.040194 217.090622 0.235424 218.095184 0.25593 219.097046 0.132419 220.108139 0.249524 220.308945 0.031254 221.110016 0.364027 222.123062 0.378815 223.120911 0.186895 225.13736 0.042386 226.083221 0.027929 230.093201 0.040622 231.102295 0.447053 232.107071 0.256899 233.098038 0.123684 234.123413 0.149445 235.122528 0.134792 236.138077 0.058548 237.134079 0.101734 238.09314 0.120444 242.092041 0.029598 244.107635 0.082812 245.102509 0.053313 246.124802 0.819465 247.13356 0.210009 248.114456 0.22733 249.099594 0.260917 249.134628 0.163919 250.106857 0.04368 250.132874 0.03046 251.114441 0.122039 252.100204 0.13757 256.115234 0.057579 258.100525 0.071265 259.107391 0.127926 260.106506 0.081595 261.099884 0.049756 262.118439 0.110345 263.109985 0.085823 264.098358 0.058363 264.126099 0.046347 266.107635 0.037211 269.101196 0.038799 270.120178 0.03949 271.116608 0.047035 272.128571 0.055077 273.13501 0.030098 274.121613 0.347604 275.127106 0.058761 276.119263 0.090378 277.115692 0.054048 277.166687 0.113014 278.125885 0.043597 279.146423 0.079984 280.132233 0.099684 283.115845 0.08183 286.133179 0.049345 291.132568 0.049581 291.177765 0.027312 292.130493 0.090798 294.143463 0.080371 296.130859 0.031554 301.147919 0.034422 302.11319 0.047709 304.123291 0.029527 305.165009 0.10374 306.149811 0.113394 307.135376 0.067831 308.162933 0.038668 311.168427 0.037657 315.154083 0.050261 317.155823 0.031451 322.108734 0.028202 327.121887 0.035498 330.130432 0.032522 333.141571 0.02835 335.159943 0.040694 337.184082 0.170647 338.14624 0.027231 341.187073 0.05961 347.151947 0.029105 358.135193 0.036 359.15329 0.029973 365.151947 0.028776 372.167114 0.052237 373.155975 0.033516 380.208679 0.047903 386.136139 0.027874 387.178558 0.043647 389.168457 0.029592 390.161011 0.041739 398.226318 0.050185 400.160858 0.05571 400.220276 0.043474 403.170624 0.032103 412.153809 0.039354 429.19455 0.030984 449.216522 0.03791 496.227234 0.032517 END IONS BEGIN IONS TITLE=CCMSLIB00012474881 PEPMASS=283.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Quebrachamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@]1(CCC2)CN2CCC3=C(CC1)NC4=C3C=CC=C4 INCHI=InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1 INCHIAUX=FDNDLNFGITWTOZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474881 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474881 SCANS=322 103.053955 0.086992 108.08226 0.073765 109.085625 0.037909 110.096764 0.787479 111.101135 0.055657 112.111481 0.056393 115.053932 0.211421 116.059288 0.087969 117.06147 0.192431 118.062584 0.051344 122.096382 0.035957 123.10244 0.034499 124.111946 0.118618 125.116776 0.043809 126.127083 0.136699 127.053429 0.10031 128.051224 0.046087 128.055969 0.058943 129.06337 0.028902 129.069702 0.031912 130.065277 0.293665 131.070557 0.058407 132.080246 0.050878 138.127426 0.384216 139.131699 0.0466 140.142944 0.029059 142.064606 0.075872 143.073196 0.737674 144.080078 1.0 145.083725 0.108711 152.142639 0.128155 154.065628 0.036165 155.070267 0.02966 156.079712 0.093581 157.087784 0.060414 158.096283 0.751675 159.099991 0.149683 167.073013 0.068519 168.079376 0.059428 180.080658 0.039726 181.087814 0.037445 182.096313 0.037218 210.127899 0.026038 238.160294 0.031235 252.174118 0.041106 283.217163 0.359822 284.219421 0.1162 END IONS BEGIN IONS TITLE=CCMSLIB00012474882 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Quebrachidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2CC3[C@]([C@@]4([C@H](O)C52C(OC)=O)C[C@@H]5N3C\1)([H])NC6=C4C=CC=C6 INCHI=InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15?,16-,17-,18-,20+,21?/m0/s1 INCHIAUX=RLUORQGMBKDXPO-UAPZWEKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474882 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474882 SCANS=323 103.054413 0.054894 104.05191 0.030501 105.069061 0.064386 106.065567 0.135533 107.074982 0.066864 107.084183 0.030349 108.081078 0.139218 115.05407 0.157322 116.057335 0.043153 117.063301 0.162193 118.06572 0.080421 120.079559 0.036822 121.054024 0.055485 122.095108 0.027395 127.053795 0.048534 128.057388 0.075673 129.067032 0.063883 130.064987 0.428438 131.069885 0.078045 132.080185 0.085721 134.060089 0.039284 134.093216 0.036861 135.079895 0.092722 136.076035 0.196869 142.065048 0.056228 143.072632 0.159391 144.080124 0.311394 145.079544 0.050838 151.061768 0.089715 152.064667 0.048336 154.065109 0.067235 155.071198 0.035517 156.079865 0.10075 157.08551 0.043155 158.091385 0.061055 159.091171 0.067417 162.089935 0.036087 163.076431 0.044187 164.070557 0.139508 165.07518 0.088453 166.069168 0.03162 166.084579 0.133275 167.074265 0.159954 168.080032 0.151437 169.081329 0.050399 170.095337 0.153612 171.099304 0.059578 179.073563 0.032993 180.080475 0.079693 181.084427 0.037817 182.088943 0.036381 191.07373 0.032541 192.081238 0.039798 193.087891 0.040269 194.09317 0.044707 195.096756 0.031474 204.080078 0.065492 205.084366 0.044389 206.092621 0.074308 207.09671 0.032724 208.103317 0.028298 216.080765 0.027076 217.087662 0.116599 218.092789 0.104241 219.094513 0.082376 220.100784 0.047546 230.094727 0.032358 231.099121 0.03251 232.108414 0.076504 233.110474 0.072181 234.113922 0.044817 235.121445 0.074332 238.085693 0.081764 245.105621 0.026088 247.092789 0.030849 260.113495 0.029093 261.108093 0.03824 279.113831 0.026275 293.161804 0.033664 294.136444 0.148596 295.139648 0.042287 353.185547 1.0 354.188171 0.337553 355.191589 0.059196 END IONS BEGIN IONS TITLE=CCMSLIB00012474883 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Quinidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@H]([C@]1([H])[N@@](CC2)C[C@H](C=C)[C@@H]2C1)C3=CC=NC4=C3C=C(OC)C=C4 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=CCMSLIB00012474883 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474883 SCANS=324 102.042244 0.067355 103.049232 0.052851 105.065598 0.06609 106.06208 0.095687 107.077477 0.025803 108.077141 0.199419 109.083794 0.034655 110.092377 0.130476 115.049492 0.184823 116.048935 0.07626 117.053482 0.762961 118.058334 0.163007 120.076454 0.057539 121.08313 0.025352 122.092018 0.073946 124.107506 0.037705 127.049454 0.031171 128.047165 0.049301 129.053116 0.135004 130.060089 0.138937 131.067474 0.093923 132.073364 0.029872 134.091782 0.113246 135.097626 0.032715 136.107315 0.104123 138.122955 0.058892 140.046463 0.030961 141.052872 0.129533 142.059799 0.14249 143.067871 0.217843 144.074432 0.095989 145.049423 0.226214 146.054977 0.143716 147.059662 0.025246 153.054672 0.032593 154.060516 0.307861 155.066666 0.196173 156.071747 0.083964 157.051712 0.054467 158.055435 0.14635 159.061996 0.107195 160.071091 1.0 161.074326 0.168253 162.084427 0.044544 166.060715 0.070923 166.117767 0.13331 167.067719 0.192344 168.070694 0.11148 169.051178 0.089296 169.060822 0.031203 170.055954 0.119926 171.062134 0.058206 172.070938 0.561982 173.076904 0.234568 174.053528 0.093637 174.08429 0.105664 180.075424 0.067825 181.080597 0.062331 182.062225 0.090353 183.06427 0.133621 184.07077 0.344967 185.074951 0.095908 186.086273 0.24751 187.089676 0.061519 188.066864 0.082815 189.073105 0.121009 190.077133 0.028152 191.067978 0.029864 192.075089 0.040054 193.080322 0.046765 194.084961 0.040364 196.07222 0.071158 197.076996 0.067619 198.085999 0.197954 199.087463 0.078029 200.092331 0.027159 202.081802 0.048909 204.077881 0.039939 205.080872 0.040293 206.085983 0.048874 207.08992 0.039633 208.090424 0.032523 209.086105 0.025332 210.086853 0.09904 211.087158 0.066449 212.097992 0.046217 213.099243 0.031468 214.086166 0.030878 218.089142 0.02766 219.092102 0.028894 220.088608 0.027773 221.101913 0.027453 222.093872 0.030691 223.092972 0.025976 224.101257 0.063387 225.101639 0.039886 226.116196 0.048815 227.115097 0.04697 234.091675 0.028317 235.091629 0.030258 236.100388 0.040801 237.101624 0.042566 238.114029 0.034439 248.102768 0.025365 249.105194 0.02935 250.114731 0.035599 251.113831 0.103511 252.122757 0.069105 253.128708 0.175317 254.135254 0.053572 264.13382 0.068002 265.132812 0.054462 266.14267 0.033242 278.147491 0.03159 279.145599 0.067749 307.175964 0.240328 308.179169 0.089377 325.186768 0.374396 326.189575 0.141954 END IONS BEGIN IONS TITLE=CCMSLIB00012474884 PEPMASS=323.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Quinidinone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC2=C(N=CC=C2C([C@@]3([H])C[C@@H]4CCN3C[C@@H]4C=C)=O)C=C1 INCHI=InChI=1S/C20H22N2O2/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/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1 INCHIAUX=SRFCUPVBYYAMIL-CKFHNAJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474884 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474884 SCANS=325 101.039406 0.053345 103.054649 0.101596 105.070602 0.053483 106.066368 0.050803 107.073692 0.042288 108.081688 0.358728 108.088409 0.05841 110.097023 0.04101 115.055092 0.137605 116.026634 0.040654 117.05806 0.096926 120.081345 0.049216 121.089279 0.058451 122.097298 0.09018 129.05835 0.090652 130.066437 0.063205 134.097595 0.037364 136.113037 0.219569 136.12027 0.048333 140.050537 0.164759 142.066162 0.08051 143.037292 0.106232 143.074417 0.124255 144.082108 0.043837 145.053223 0.072502 145.065384 0.057264 154.066162 0.154893 155.074066 0.060343 156.069321 0.056842 157.053741 0.129607 158.061279 1.0 158.069977 0.172702 158.089767 0.044917 159.069305 0.286037 159.077911 0.052188 160.077057 0.201482 166.065979 0.038372 167.073822 0.048204 168.045929 0.066131 168.069412 0.041137 168.081528 0.03555 169.053741 0.044692 169.076706 0.06657 170.061813 0.083612 170.085648 0.034726 172.076996 0.67409 172.085617 0.120271 172.102448 0.035251 173.084869 0.069593 180.082306 0.05172 181.077728 0.054171 181.089417 0.037281 182.061813 0.05228 182.085388 0.352082 182.094482 0.080353 183.068954 0.070287 184.064926 0.078586 184.076172 0.054157 186.056366 0.05988 186.07959 0.047196 186.092072 0.065977 194.084793 0.043479 196.076828 0.068518 197.072006 0.060668 197.084747 0.144738 198.056458 0.04885 199.087708 0.041571 206.085449 0.068585 207.093842 0.043238 208.100693 0.073335 210.081314 0.045258 210.092575 0.069971 211.08815 0.035669 219.093521 0.049403 220.10144 0.071726 221.109451 0.053126 224.108704 0.061665 225.104019 0.089866 227.083038 0.036845 232.100922 0.035773 233.110535 0.036482 246.117264 0.041164 249.104294 0.058747 262.149292 0.053018 263.119263 0.04963 289.136658 0.043388 END IONS BEGIN IONS TITLE=CCMSLIB00012474885 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Quinine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC2=C([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)C=CN=C2C=C1 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=CCMSLIB00012474885 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474885 SCANS=326 105.070068 0.055538 106.065338 0.072835 108.080772 0.226565 110.096573 0.044972 115.054245 0.139183 117.057251 0.485388 117.06472 0.051231 117.069511 0.038433 120.080757 0.053137 122.096115 0.05975 129.057419 0.078295 130.065491 0.05408 131.072845 0.075077 134.09642 0.06404 136.112091 0.087437 138.127991 0.034632 141.057159 0.067232 142.065277 0.063556 143.073288 0.212016 144.080643 0.071966 145.052292 0.317786 145.063065 0.060404 146.059982 0.079276 154.06543 0.202048 155.073013 0.190397 156.080414 0.035871 157.052353 0.066558 158.06015 0.186909 159.067932 0.142119 160.075775 1.0 160.08461 0.116805 166.064865 0.047743 166.122375 0.056037 167.072708 0.16105 168.0681 0.041723 168.081024 0.04077 169.052567 0.147451 170.06012 0.114715 171.068115 0.066013 172.07576 0.59565 172.084686 0.066026 173.083588 0.107815 174.054764 0.217925 174.091507 0.053669 180.080582 0.055844 181.088516 0.052708 182.060455 0.082971 183.067749 0.159106 184.075714 0.173017 186.09111 0.205051 186.101059 0.030184 188.070648 0.118364 189.078522 0.057968 193.088898 0.033904 196.0755 0.06397 197.083603 0.058947 198.091827 0.116721 200.070618 0.036439 202.086151 0.04404 204.081146 0.031944 210.091293 0.089109 211.086441 0.038147 214.086594 0.03374 220.076584 0.029219 224.106308 0.051521 237.101959 0.039995 248.106964 0.032458 251.117569 0.076075 END IONS BEGIN IONS TITLE=CCMSLIB00012474886 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Raubasine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=CO[C@@H](C)[C@](C2)([H])[C@]1([H])C[C@@](N2CC3)([H])C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-XJTZBENFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474886 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474886 SCANS=327 115.051155 0.125735 116.054741 0.033796 117.064484 0.176408 118.06649 0.028498 127.05101 0.102501 128.054169 0.060149 129.063675 0.027144 130.062561 0.038971 143.069855 0.1797 144.077698 1.0 144.183731 0.063944 145.080643 0.162747 154.062195 0.025495 156.077164 0.030393 167.069702 0.040714 168.076843 0.0308 170.092987 0.029396 178.082687 0.039843 END IONS BEGIN IONS TITLE=CCMSLIB00012474887 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rauniticine oxindole A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(NC1=C2C=CC=C1)[C@@]32[C@]4([H])C[C@@]5([H])[C@@]([C@H](OC=C5C(OC)=O)C)([H])CN4CC3 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18+,21+/m1/s1 INCHIAUX=JMIAZDVHNCCPDM-PGOHFKEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474887 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474887 SCANS=328 105.069801 0.034192 106.065079 0.024856 108.080681 0.16461 115.054138 0.263926 115.060654 0.033864 116.04937 0.038941 117.057167 0.255682 117.064751 0.031815 118.065025 0.16584 118.072052 0.025164 124.039177 0.056166 130.065063 0.084363 132.044357 0.381592 132.051407 0.045752 132.080872 0.619256 132.08844 0.055873 132.09668 0.043056 132.106918 0.044563 140.049377 0.05073 142.065125 0.574851 142.072739 0.051659 142.081299 0.035332 142.092636 0.033431 145.052032 0.029461 158.059891 0.044159 160.075775 1.0 160.093903 0.056445 160.104813 0.063114 178.086044 0.024611 213.101959 0.030723 237.102066 0.045942 265.097015 0.03094 END IONS BEGIN IONS TITLE=CCMSLIB00012474888 PEPMASS=369.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rauniticine oxindole B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O=C(NC1=C2C=CC=C1)[C@]32[C@]4([H])C[C@@]5([H])[C@@]([C@H](OC=C5C(OC)=O)C)([H])CN4CC3 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18+,21-/m1/s1 INCHIAUX=JMIAZDVHNCCPDM-FTHPTINMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474888 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474888 SCANS=329 104.049522 0.026448 105.069519 0.028225 106.065041 0.027811 108.044342 0.028356 108.080719 0.11691 109.052139 0.058825 115.054199 0.229791 115.061333 0.035094 116.049271 0.038291 117.057205 0.175066 117.064255 0.028047 118.065041 0.192911 118.072029 0.027212 122.023422 0.025629 124.039398 0.143938 128.049072 0.044707 130.065125 0.22141 130.072754 0.034529 132.044388 0.497606 132.051697 0.073696 132.080856 0.670284 132.087387 0.095924 132.106659 0.045944 139.03894 0.074371 140.049408 0.042756 142.06514 0.605106 142.072266 0.078184 142.092422 0.031802 144.044388 0.033043 144.080872 0.067629 145.052017 0.025105 146.060089 0.033661 154.064911 0.032643 158.059967 0.125056 159.067841 0.051662 159.091431 0.037336 160.075714 1.0 160.083344 0.11109 160.104675 0.056084 169.075912 0.027273 172.075668 0.038293 173.07103 0.028322 185.070847 0.024545 187.086472 0.203581 187.095566 0.033195 237.101395 0.035756 265.097015 0.028565 279.076233 0.024975 END IONS BEGIN IONS TITLE=CCMSLIB00012474890 PEPMASS=503.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rauvomitine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@]([C@@]4([C@H](OC(C5=CC(OC)=C(OC)C(OC)=C5)=O)[C@H]62)C[C@@H]6N3C\1)([H])N(C)C7=C4C=CC=C7 INCHI=InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6-/t18-,21-,22-,25-,27-,28+,30+/m0/s1 INCHIAUX=JHWXXJLDNKFDNH-OGWDYSPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474890 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474890 SCANS=331 108.083763 0.072106 109.06958 0.053639 120.084557 0.026552 122.040161 0.054613 124.055954 0.078894 130.069565 0.038967 131.07814 0.024546 132.084717 0.02825 134.100235 0.027209 135.047928 0.032053 137.028076 0.037597 139.079453 0.114037 144.084915 0.115207 145.0905 0.029973 146.100174 0.044777 151.043335 0.045592 152.050949 0.181289 158.100418 0.051884 167.075699 0.167614 168.082428 0.054275 170.100388 0.06016 181.092484 0.033432 182.100525 0.129295 183.104568 0.038708 184.115479 0.048203 194.100784 0.044237 195.069916 1.0 196.074142 0.142742 218.100616 0.025289 220.115479 0.040475 232.114822 0.027202 233.119461 0.032291 234.129837 0.028907 246.130371 0.025473 247.130005 0.03131 248.144165 0.034198 263.158875 0.053931 291.189972 0.056907 503.258362 0.637278 504.26181 0.308374 505.264404 0.064666 END IONS BEGIN IONS TITLE=CCMSLIB00012474891 PEPMASS=443.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=N4-methylrauvoxinine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C([C@@]1(C2=C3)[C@](C4)([H])[N+](CC1)(C)C[C@]5([H])[C@@]4([H])C(C(OC)=O)=CO[C@H]5C)NC2=CC(OC)=C3OC INCHI=InChI=1S/C24H30N2O6/c1-13-15-11-26(2)7-6-24(21(26)8-14(15)16(12-32-13)22(27)31-5)17-9-19(29-3)20(30-4)10-18(17)25-23(24)28/h9-10,12-15,21H,6-8,11H2,1-5H3/p+1/t13-,14-,15-,21+,24-,26?/m0/s1 INCHIAUX=INMVRXWOMHALSO-PHFIUGQGSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474891 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474891 SCANS=332 106.065353 0.028404 107.049019 0.03334 108.080528 0.058789 109.028259 0.037659 109.064598 0.033219 112.111824 0.06475 120.080887 0.050837 122.059875 0.22869 122.067184 0.035463 122.096382 0.24175 122.103645 0.045139 123.067734 0.418213 123.075241 0.072935 124.075684 0.144082 124.112091 0.029866 134.096283 0.036878 136.039001 0.040208 136.075439 0.033628 136.112411 0.029437 138.05484 0.123317 139.038986 0.249337 139.046768 0.04464 146.059967 0.106604 147.06781 0.053392 148.075577 0.071387 150.05481 0.092036 150.09111 0.041225 151.063004 0.066899 152.070557 0.132637 152.078369 0.031698 154.085846 0.053816 157.052185 0.033344 158.06012 0.063615 160.039398 0.038137 160.075272 0.062443 161.08371 0.039122 162.055084 0.032883 162.091141 0.033104 164.070496 0.041325 164.107056 0.053963 165.078537 0.048709 166.08606 0.178663 166.094467 0.035406 168.101807 0.05014 170.05986 0.028675 174.055023 0.12411 175.062744 0.103798 176.070541 0.104445 178.04982 0.02823 178.086273 0.082067 180.10199 0.080058 182.08136 0.037181 184.075638 0.036137 186.054657 0.044602 187.062698 0.057285 188.070129 0.07748 189.078598 0.08018 190.049927 0.074672 190.08606 0.393194 190.094681 0.063302 192.065506 0.18323 192.101456 0.197017 192.110809 0.039023 193.084549 0.027586 194.11731 0.037781 196.13298 0.02693 199.063049 0.030245 200.070892 0.039475 201.078201 0.028605 202.049515 0.040645 202.086121 0.067583 203.05777 0.117901 203.081207 0.061728 203.092422 0.041 204.065369 0.391731 204.074539 0.069702 204.101669 0.079541 205.072937 0.144001 205.081787 0.031829 206.081146 0.066706 208.096558 0.035774 210.11235 0.075177 212.069641 0.026889 213.078003 0.049428 214.085922 0.080334 215.081604 0.042533 215.093094 0.062193 216.065414 0.070229 216.088608 0.064344 216.10083 0.043152 217.072891 0.040886 217.097092 0.065234 218.080933 0.858484 218.090485 0.143936 218.116165 0.065768 219.088638 0.273068 219.098068 0.062452 220.09642 0.143739 220.105194 0.029243 222.112076 0.03788 224.128036 0.20755 224.137299 0.043691 226.086014 0.046168 228.065613 0.059059 228.08963 0.036925 228.101242 0.060149 229.072815 0.027607 229.097092 0.064526 230.081375 0.106241 230.104889 0.492483 230.115692 0.124805 230.127975 0.03291 231.076157 0.074479 231.088379 0.05881 232.096741 0.480339 232.120728 0.032673 232.131912 0.038418 233.092255 0.051667 233.128525 0.047863 238.143326 0.040574 240.065735 0.034921 241.073166 0.042996 241.096283 0.027563 242.080917 0.066196 243.076447 0.043657 243.087814 0.031769 244.096451 0.125402 244.107086 0.027782 245.091965 0.140043 245.1035 0.08349 246.099228 0.068625 246.111954 0.340171 246.122375 0.065527 247.10733 0.085471 254.080795 0.044777 255.11235 0.026918 256.060303 0.075287 256.096466 0.065336 257.068176 0.027128 258.112396 0.048331 259.107635 0.171264 259.118561 0.030712 261.122986 0.30617 261.132294 0.071138 269.068054 0.042237 270.075745 0.050285 270.112335 0.048296 271.108704 0.029245 272.091522 0.070619 273.123077 0.039035 282.075989 0.033915 282.135651 0.030683 283.107178 0.060754 284.05484 0.044925 285.062622 0.032308 285.122986 0.03707 287.139038 0.033166 289.154541 0.068246 295.107574 0.028587 297.123169 0.033328 298.07077 0.103798 298.107239 0.044283 299.138336 0.069735 300.086853 0.108879 311.138641 0.046409 313.154175 0.047828 315.170776 0.030185 325.155151 0.036603 326.102234 0.114067 326.11322 0.031406 327.133698 0.037888 337.154297 0.027098 341.11264 0.031835 355.128906 0.075774 355.165375 0.037415 383.196106 0.04216 385.175476 0.542711 385.187469 0.107154 385.212921 0.02963 399.191559 0.220124 399.203461 0.053092 411.191437 0.040836 413.170105 0.266806 413.182495 0.070476 415.222046 0.032799 427.186249 1.0 427.224457 0.058458 443.217438 0.611439 443.257111 0.035068 END IONS BEGIN IONS TITLE=CCMSLIB00012474892 PEPMASS=635.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rescinnamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC1=CC(N2)=C(C(CCN3C4)=C2[C@@]3([H])C[C@@]5([H])[C@]4([H])C[C@@H](OC(/C([H])=C([H])/C6=CC(OC)=C(OC)C(OC)=C6)=O)[C@H](OC)[C@H]5C(OC)=O)C=C1 INCHI=InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 INCHIAUX=SZLZWPPUNLXJEA-QEGASFHISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474892 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474892 SCANS=333 147.044266 0.034326 159.06813 0.030918 160.075729 0.029117 162.067856 0.07112 163.039368 0.032663 174.091705 0.51578 174.100677 0.068784 178.062683 0.060525 189.054871 0.028587 190.062714 0.365341 190.071457 0.047485 191.034073 0.065699 192.102264 0.044645 193.086182 0.256861 193.095078 0.037376 200.107376 0.028344 206.057602 0.121114 221.081192 1.0 221.090897 0.102527 221.115707 0.045319 236.128372 0.050785 365.186157 0.070139 397.21225 0.06198 END IONS BEGIN IONS TITLE=CCMSLIB00012474893 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Reserpiline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O=C(OC)C1=CO[C@@H](C)[C@@](C2)([H])[C@]1([H])C[C@](N2CC3)([H])C4=C3C5=C(N4)C=C(OC)C(OC)=C5 INCHI=InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1 INCHIAUX=FGWJRZQNNZVCHR-BCRCDCHUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474893 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474893 SCANS=334 115.04599 0.068899 117.051697 0.041634 118.056763 0.027516 130.056656 0.111381 131.062271 0.036299 132.071732 0.056775 142.05629 0.050023 143.063995 0.104477 144.071259 0.109558 146.051971 0.123561 147.056366 0.025193 158.051422 0.233584 159.057419 0.080872 160.066757 0.379792 161.07045 0.062886 162.081253 0.035386 171.058411 0.036537 172.065857 0.063973 173.074493 0.38593 174.046463 0.035584 174.064056 0.059158 174.074463 0.043546 188.061478 0.169744 189.068771 0.197286 190.075455 0.080301 204.092651 1.0 204.22023 0.028727 205.095917 0.175304 222.103058 0.116671 230.107101 0.025515 END IONS BEGIN IONS TITLE=CCMSLIB00012474894 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Reserpine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@](N1CC2)(C[C@@]([C@H](C(OC)=O)[C@@H](OC)[C@H](OC(C3=CC(OC)=C(OC)C(OC)=C3)=O)C4)([H])[C@@]4([H])C1)C5=C2C6=C(N5)C=C(OC)C=C6 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=CCMSLIB00012474894 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474894 SCANS=335 109.026695 0.029541 109.063118 0.065411 111.042511 0.025791 115.052887 0.072208 117.061813 0.047254 118.062767 0.032742 120.079491 0.025127 121.026993 0.030778 121.061493 0.028095 122.035332 0.060572 124.051102 0.078659 130.063889 0.161728 131.071533 0.315779 132.076614 0.053669 137.021942 0.046176 139.073868 0.116674 142.063293 0.043394 143.071289 0.200029 144.078644 0.078786 146.059235 0.033708 147.07605 0.048161 148.07457 0.039404 151.038605 0.049393 152.045502 0.191231 158.060959 0.03776 159.066772 0.358559 160.074097 0.107352 161.081665 0.03579 167.06955 0.109007 172.074844 0.036275 173.082489 0.052044 174.090042 1.0 175.092316 0.040993 184.075119 0.027154 186.089157 0.040249 188.104904 0.038734 192.100266 0.058851 195.064011 0.926125 196.069519 0.046954 198.0896 0.028286 199.091248 0.031382 200.104355 0.040485 204.098999 0.027261 210.090073 0.026288 236.125412 0.054583 237.109406 0.02466 251.116348 0.045004 262.120544 0.025921 365.182739 0.04051 397.20871 0.044442 END IONS BEGIN IONS TITLE=CCMSLIB00012474895 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Retuline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]1([C@@H](CO)[C@H](/C(C2)=C\C)C[C@@H]3N2CC4)[C@]34C5=CC=CC=C5N1C(C)=O INCHI=InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16-,19-,20-,21+/m0/s1 INCHIAUX=IJTKEUDLEABZCZ-SEACFGBCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474895 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474895 SCANS=336 103.054573 0.047359 105.070129 0.051305 106.065689 0.166285 107.076042 0.02977 108.081238 0.322648 109.09639 0.024824 115.054405 0.107556 116.058479 0.036111 117.066841 0.160737 118.066193 0.104713 119.084946 0.07742 120.082283 0.051039 127.054253 0.077065 128.057831 0.067448 129.068054 0.051081 130.065552 0.315719 131.073944 0.066458 132.080978 0.080225 134.096863 0.026116 136.112137 0.045999 142.06842 0.036494 143.073669 0.16632 144.081345 1.0 144.186798 0.035504 145.085236 0.145086 148.111649 0.059162 154.065948 0.057836 155.072418 0.026238 156.080627 0.082715 157.088074 0.042797 158.094513 0.060316 159.093735 0.04829 167.073532 0.136325 168.080551 0.185376 169.082275 0.071647 170.0952 0.041882 171.094696 0.050971 180.080933 0.175106 181.087372 0.091693 182.095581 0.08818 183.098587 0.029777 186.094299 0.050713 191.075592 0.026629 192.081406 0.035303 193.088684 0.062231 194.096649 0.134475 195.101089 0.065077 196.110641 0.047726 198.126373 0.027399 204.081573 0.083144 205.088303 0.065397 206.095795 0.092708 207.10199 0.061946 208.110992 0.077014 209.115662 0.036126 210.125656 0.047368 217.089081 0.055905 218.096283 0.084436 219.103119 0.060617 220.11142 0.093697 221.117401 0.061167 222.124451 0.039522 232.111786 0.06096 233.117065 0.042513 234.127686 0.08631 235.131165 0.037871 236.143021 0.099463 237.146393 0.024677 246.126877 0.032341 247.133148 0.040267 250.157776 0.053297 262.158875 0.068328 263.159668 0.025651 279.18512 0.037071 321.196167 0.076306 322.198975 0.025387 339.207214 0.527001 340.210052 0.174094 END IONS BEGIN IONS TITLE=CCMSLIB00012474896 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rhazimal [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C/1\CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@]4(C=O)C(=O)OC INCHI=InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3+/t15-,17-,20+,21+/m0/s1 INCHIAUX=NOKTUSVPNZHPFL-ICUSHYPNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474896 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474896 SCANS=337 103.053894 0.105217 105.069801 0.075544 106.065048 0.182265 107.04908 0.066617 107.073128 0.062556 108.080948 0.173661 115.054375 0.108872 117.057266 0.085999 117.070518 0.063721 120.080826 0.137559 122.096817 0.095842 127.054344 0.092827 128.049759 0.070012 128.061386 0.304033 128.06958 0.056493 129.070053 0.862001 129.077332 0.177532 130.065216 0.256134 130.072693 0.053288 132.080673 0.061701 139.053818 0.09054 142.065231 0.105432 143.073181 0.142146 144.080734 0.334967 144.088226 0.062007 148.075363 0.069543 154.065323 0.508713 154.073273 0.110961 155.073227 0.245546 155.081482 0.056923 156.080719 1.0 158.097351 0.071268 160.074219 0.05811 166.065536 0.383495 166.074173 0.077503 166.087296 0.055068 167.072937 0.481018 167.081985 0.103063 168.080841 0.382279 168.08934 0.084731 169.076157 0.173049 169.086304 0.061418 170.060562 0.073401 170.096191 0.069268 179.072662 0.066403 180.080795 0.435688 180.089523 0.104168 180.102722 0.053778 181.075775 0.084703 181.088104 0.136769 182.083908 0.120089 182.095352 0.092786 183.067505 0.137748 183.091553 0.141052 184.075562 0.343644 184.086166 0.059144 184.099609 0.050223 191.072861 0.261048 191.083267 0.064369 192.080582 0.178191 193.052658 0.050788 193.088303 0.182711 193.097031 0.05013 194.060715 0.130975 194.095947 0.177704 202.086136 0.049663 204.080811 0.679553 205.088638 0.45245 205.098206 0.102236 206.083298 0.079248 206.096497 0.505144 206.105667 0.111824 207.091568 0.086977 207.104095 0.11546 208.100082 0.075441 208.111694 0.130705 216.080551 0.097795 217.088562 0.701504 217.0979 0.161442 218.096497 0.743952 218.105469 0.13419 219.091537 0.199499 219.104263 0.319407 219.113678 0.083905 220.076569 0.085871 220.099472 0.078912 220.112076 0.289515 220.122971 0.056328 221.107285 0.115267 221.118698 0.06708 229.088058 0.058966 230.095947 0.285937 230.106186 0.07603 231.104141 0.202096 232.099655 0.078683 232.112366 0.572511 232.120575 0.136661 233.083557 0.074019 233.106918 0.252757 233.118027 0.094438 234.091919 0.100223 234.115021 0.204117 234.127625 0.387961 234.138809 0.081914 235.12326 0.070325 244.11116 0.114374 245.107925 0.068375 246.091797 0.0962 246.115219 0.05054 246.127518 0.094398 247.099533 0.059224 247.123047 0.293402 247.133118 0.073596 248.130478 0.049517 249.138519 0.149086 250.122513 0.052409 257.10791 0.074128 258.115509 0.049298 261.138458 0.056863 262.122162 0.057273 263.154083 0.07374 264.099823 0.051174 273.138672 0.062463 END IONS BEGIN IONS TITLE=CCMSLIB00012474897 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rhazimol [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1[C@H]2C(C(OC)=O)(CO)[C@@]34C([C@@](C2)([H])N(CC4)C\1)=NC5=CC=CC=C35 INCHI=InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21?/m0/s1 INCHIAUX=XLHUHYFKFFGUFE-AMDCCRFKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474897 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474897 SCANS=338 103.054428 0.065845 105.07016 0.126225 105.076569 0.030022 106.065285 0.091496 107.072487 0.075111 108.080727 0.086345 115.054008 0.146336 115.062172 0.030234 117.057518 0.145724 117.070381 0.11733 117.077835 0.034645 118.065804 0.068827 120.081116 0.128021 122.096848 0.121751 122.104538 0.035547 127.054222 0.110649 128.049393 0.056762 128.061432 0.111029 128.069 0.031963 129.07019 0.333513 129.077423 0.071662 130.065567 0.512203 132.081253 0.078179 139.054092 0.048558 141.070343 0.036299 142.065384 0.09887 143.073273 0.35484 143.081818 0.088376 144.081009 0.435651 144.089279 0.084198 148.075989 0.042772 152.062286 0.037737 153.058258 0.037226 154.065201 0.453788 154.073517 0.112781 154.08548 0.03459 155.073181 0.105571 156.081146 0.47065 156.090195 0.090617 157.089142 0.08428 158.060104 0.077254 158.065948 0.030147 158.096634 0.432499 158.105743 0.092034 160.075378 0.231626 160.084824 0.053901 165.068634 0.046581 166.065262 0.356774 166.074844 0.094255 166.08699 0.032207 167.073364 1.0 167.093689 0.03702 167.102325 0.037707 168.080933 0.884924 168.089966 0.188516 168.101227 0.054257 168.110718 0.044404 169.088074 0.127647 169.098877 0.031665 170.061005 0.088553 170.097 0.069955 171.091583 0.069219 172.113556 0.03571 178.077667 0.043183 179.073074 0.083792 179.08519 0.047932 180.081116 0.807824 180.101852 0.035244 180.111969 0.033393 181.088409 0.244989 181.096558 0.073522 182.095856 0.154358 182.106415 0.037082 183.091797 0.109582 183.101303 0.032442 184.076447 0.158476 184.099503 0.098677 184.107147 0.032874 184.111511 0.036033 186.091324 0.065768 190.066528 0.036009 191.073227 0.209205 191.082596 0.049679 192.080826 0.296279 193.076111 0.033609 193.088928 0.319884 193.098038 0.076019 194.060074 0.266182 194.069138 0.062543 194.096893 0.44946 194.10556 0.079693 195.091217 0.088697 196.076248 0.066515 196.111832 0.038799 197.106842 0.06021 198.089691 0.031215 200.107666 0.121532 200.118301 0.032289 201.113815 0.041085 201.118134 0.033435 203.084274 0.037838 204.080902 0.59955 205.089172 0.415937 206.084229 0.112917 206.096786 0.705816 206.105682 0.146645 206.119293 0.037788 207.104477 0.246721 208.076126 0.098597 208.100006 0.144542 208.111954 0.276702 208.123108 0.053738 210.091583 0.041736 211.086182 0.030717 216.080536 0.058959 217.089127 0.669281 217.099319 0.123182 218.096848 0.454875 218.107101 0.104999 219.103546 0.273825 219.115189 0.060205 220.07605 0.130701 220.088043 0.030036 220.100281 0.105222 220.112534 0.435271 220.124054 0.095137 221.082626 0.059469 221.107742 0.306177 221.118637 0.130798 221.129715 0.038944 222.09111 0.055223 222.127945 0.115349 222.137161 0.032575 230.09697 0.329702 230.107864 0.063229 231.104187 0.544171 232.076035 0.046807 232.11235 0.303028 232.1259 0.042156 233.084351 0.069673 233.118866 0.106838 234.07962 0.029545 234.091705 0.128836 234.115448 0.177606 234.127777 0.419198 234.138733 0.093424 234.152893 0.028971 235.086182 0.064399 235.094391 0.041645 235.12323 0.243512 236.071228 0.029016 236.107605 0.065657 236.143692 0.037905 238.087646 0.088912 242.097076 0.051734 243.103088 0.040467 243.109253 0.030978 244.111588 0.101503 245.106995 0.119712 245.118591 0.064442 246.09166 0.085587 246.115814 0.056523 246.128204 0.217923 246.136337 0.038885 247.099686 0.049726 247.123001 0.162258 247.134384 0.05335 248.107727 0.101162 248.131409 0.056409 248.142746 0.036319 249.102829 0.062283 249.115097 0.047005 249.138626 0.217969 249.145157 0.077213 249.15094 0.050948 250.087799 0.042042 250.122498 0.080789 251.094604 0.054002 258.092377 0.072616 258.118042 0.032452 259.095612 0.037518 259.122803 0.106152 259.131714 0.032105 260.107483 0.038814 260.129669 0.062234 261.1026 0.04693 261.139221 0.088002 262.120911 0.04668 263.117676 0.032332 263.155334 0.067706 264.102142 0.088339 264.137726 0.055728 266.117828 0.080431 266.127258 0.033702 273.103363 0.037887 275.119019 0.02897 275.156921 0.040041 277.133392 0.038665 291.150299 0.094033 END IONS BEGIN IONS TITLE=CCMSLIB00012474898 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Rhazinilam [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1(CCC2=O)CCCN3C=CC(C4=CC=CC=C4N2)=C13 INCHI=InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1 INCHIAUX=VLQAFTDOIRUYSZ-LJQANCHMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474898 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474898 SCANS=339 103.05407 0.062427 105.069221 0.043576 106.064766 0.09354 107.085045 0.024901 108.080383 0.038321 109.064674 0.040503 109.100853 0.060438 115.053886 0.359235 115.060738 0.030748 117.069099 0.091004 117.076225 0.028903 118.064796 0.135691 119.085266 0.03905 120.080505 0.068341 127.053841 0.196544 127.061234 0.04663 128.049515 0.051087 128.061462 0.029076 129.056885 0.040043 129.069534 0.056084 130.064804 1.0 130.072266 0.202009 130.086609 0.047705 132.080322 0.162217 132.088425 0.033206 137.095703 0.093909 140.048538 0.032948 142.064651 0.111116 143.072464 0.164754 143.080368 0.035695 144.080292 0.381569 144.088379 0.136858 154.064682 0.469153 154.072601 0.172862 156.080215 0.088197 157.075867 0.069159 158.083725 0.107117 158.093201 0.02975 159.091187 0.024751 166.064423 0.03514 167.072678 0.464455 167.081207 0.042194 168.080246 0.138636 168.088531 0.035683 169.084747 0.053357 170.095749 0.044729 171.091217 0.255216 171.099503 0.057884 180.080322 0.146901 180.088409 0.035549 181.075592 0.066204 181.087799 0.053876 182.083572 0.165226 182.095123 0.073238 183.091141 0.13472 183.100479 0.034316 184.098755 0.032834 191.072342 0.027908 192.079865 0.054076 193.087891 0.056723 194.083542 0.027747 194.095932 0.100714 194.105545 0.024911 195.091324 0.372289 195.10025 0.079605 196.10968 0.026558 197.106827 0.061945 204.079941 0.057268 205.075073 0.026111 205.087799 0.027688 206.083008 0.083431 206.095444 0.091975 207.091537 0.108902 207.102631 0.051389 208.099014 0.067045 208.110657 0.053697 209.106918 0.46243 209.115707 0.208528 218.09552 0.029136 219.09108 0.246205 219.10112 0.071521 220.098587 0.113943 220.110306 0.068431 221.106613 0.119729 221.116135 0.038201 222.114807 0.084734 222.12558 0.039769 223.122406 0.425419 223.13089 0.095192 225.138321 0.06835 230.095596 0.042597 232.098999 0.053985 232.10965 0.032794 233.106674 0.12047 233.116989 0.025373 235.122421 0.026771 237.102173 0.107798 237.138077 0.222008 237.147995 0.047384 246.115158 0.029392 247.122589 0.391598 261.138275 0.061622 265.132996 0.14618 265.142883 0.041301 END IONS BEGIN IONS TITLE=CCMSLIB00012474899 PEPMASS=327.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Sandwicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@@H]1[C@H](N2C3CC1C4C2CC5([C@H]4O)C3N(C6=CC=CC=C56)C)O 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-FDTOKCGCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474899 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474899 SCANS=340 105.069557 0.049156 106.065155 0.08931 107.072807 0.025154 108.080711 0.066115 109.064697 0.028214 110.096146 0.07123 115.054199 0.033711 117.057526 0.047132 117.069321 0.030278 118.06498 0.084505 119.07296 0.032628 120.080765 0.053984 130.064819 0.152867 131.072906 0.106738 132.080444 0.100365 134.096466 0.043373 138.091568 0.027041 142.065521 0.024704 143.072861 0.139983 144.080643 1.0 144.088379 0.140629 144.108383 0.115721 154.065109 0.025968 156.08075 0.059027 157.088547 0.159974 157.097198 0.031264 158.096329 0.701496 158.104218 0.101455 158.125366 0.031649 167.072769 0.24237 167.081955 0.042269 168.080704 0.286245 168.089203 0.051706 169.088531 0.605611 169.097061 0.091961 169.11824 0.026231 170.096191 0.153255 170.104706 0.028547 171.103775 0.033301 172.075546 0.038317 172.111984 0.051338 180.080612 0.097963 181.088242 0.206175 181.097488 0.03512 182.096313 0.383401 182.105011 0.24402 182.127609 0.052107 185.107269 0.058647 193.08815 0.066491 194.096252 0.364905 194.105621 0.064057 195.103912 0.11529 196.111847 0.108037 196.121109 0.037364 197.107193 0.037114 204.080734 0.066818 205.088669 0.119857 206.096069 0.046074 207.104141 0.104155 208.112091 0.182906 208.121063 0.027024 210.091476 0.025995 210.127777 0.171605 210.13707 0.04194 212.106979 0.024764 218.096161 0.083028 219.104462 0.038239 220.111755 0.288283 220.121307 0.126171 221.106689 0.071689 223.122345 0.065304 223.134766 0.062947 231.104294 0.050373 232.11116 0.031827 233.119736 0.033882 234.12764 0.044766 235.122787 0.047257 236.107101 0.027958 236.143234 0.108248 236.154007 0.048576 237.138351 0.062106 238.122833 0.029809 239.154327 0.070396 261.138245 0.050258 327.206421 0.02983 END IONS BEGIN IONS TITLE=CCMSLIB00012474900 PEPMASS=273.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Sempervirine-chlorhydrate [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1 INCHI=InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2 INCHIAUX=UQVUEULZDJRMJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474900 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474900 SCANS=341 115.054146 0.044873 140.04953 0.03022 154.065216 0.043094 167.060333 0.027313 181.075745 0.03079 182.083755 0.034144 204.080612 0.028721 205.076157 0.048345 206.083893 0.189304 206.093307 0.030643 217.075958 0.076104 217.08815 0.051701 218.08403 0.034966 218.096252 0.025374 219.09198 0.04608 229.076126 0.083859 230.084091 0.783988 230.093811 0.072343 230.119049 0.064474 231.101334 0.026796 232.099701 0.121007 242.083633 0.031441 243.091812 0.579189 243.101181 0.054183 243.127518 0.087811 245.107544 1.0 245.117691 0.061286 245.143433 0.06191 246.125305 0.032047 255.091553 0.037105 256.09964 0.374364 256.1091 0.05439 257.107544 0.706881 257.118103 0.062405 257.129822 0.054196 257.144318 0.044969 269.107513 0.19724 269.117523 0.033924 271.12323 0.798313 271.133667 0.05929 271.145203 0.064335 271.160706 0.082076 273.138824 0.520884 273.148834 0.059894 273.176544 0.033072 END IONS BEGIN IONS TITLE=CCMSLIB00012474901 PEPMASS=339.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Seredamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=O[C@H]1[C@@]23[C@@]([C@@](C[C@H]([C@@H]41)/C(C5)=C/C)([H])N5[C@H]4C3)([H])N(C)C6=C(OC)C=CC=C62 INCHI=InChI=1S/C21H26N2O2/c1-4-11-10-23-14-8-12(11)17-15(23)9-21(20(17)24)13-6-5-7-16(25-3)18(13)22(2)19(14)21/h4-7,12,14-15,17,19-20,24H,8-10H2,1-3H3/b11-4+/t12-,14-,15-,17-,19-,20+,21+/m0/s1 INCHIAUX=VJDUELIERLHSMS-VENIFQACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474901 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474901 SCANS=342 103.054024 0.029749 105.069748 0.115376 106.065285 0.092072 107.073112 0.039934 107.085602 0.078433 108.080833 0.503551 108.087418 0.05575 109.064896 0.222861 109.071556 0.028839 110.096527 0.331457 110.103584 0.043294 115.054382 0.051223 117.057472 0.145751 117.069748 0.075573 118.065308 0.085524 119.072914 0.04464 119.085457 0.034622 120.08091 0.049582 121.052193 0.059634 122.060043 0.04754 122.096619 0.051304 123.067978 0.059035 128.062286 0.030228 129.070038 0.056427 130.065323 0.133519 131.073257 0.251734 131.082504 0.032733 132.081085 0.078644 133.052048 0.024896 134.060303 0.080472 134.096573 0.121902 135.067963 0.065548 135.079834 0.026769 136.075836 0.260674 136.083618 0.030329 138.091583 0.125166 143.073196 0.03767 144.080811 0.130091 145.052261 0.106163 145.088776 0.099269 146.060104 0.072647 146.096619 0.248128 146.104568 0.066918 147.067978 0.054841 148.075745 0.046587 150.091431 0.03413 154.065002 0.04372 155.072891 0.025142 156.080505 0.076036 157.088867 0.155537 158.059875 0.1003 158.09668 0.065891 159.06813 0.758587 160.075928 0.268082 160.083694 0.037029 160.111237 0.025442 161.083771 0.084667 162.0914 0.059063 167.073151 0.031199 168.080994 0.082873 169.088654 0.075914 170.059784 0.028892 170.096481 0.060235 171.068115 0.028679 172.075836 0.184264 173.083725 0.556725 173.091827 0.066008 173.113983 0.029037 174.091507 1.0 174.099976 0.149999 174.122162 0.050185 180.080811 0.04108 181.088943 0.073268 182.060272 0.046271 182.096512 0.049122 183.068161 0.074746 183.104233 0.028252 184.075851 0.159495 184.084869 0.025678 184.111053 0.025139 185.070892 0.063785 185.083572 0.144172 186.091415 0.140794 186.099854 0.027142 187.099091 0.118008 188.107178 0.650728 188.115479 0.075477 188.138977 0.035155 194.096451 0.059134 195.067932 0.025816 196.075836 0.171627 197.083572 0.117421 198.091431 0.148012 198.100266 0.026378 199.086777 0.125049 199.098892 0.111817 200.094452 0.049377 200.107178 0.14242 200.116013 0.024691 201.102615 0.040956 201.114594 0.079733 202.122742 0.078474 208.075653 0.026921 209.083496 0.072612 210.091446 0.097361 211.086578 0.032272 211.099136 0.078115 212.107025 0.15663 213.102386 0.075528 214.122574 0.057795 215.118454 0.035185 220.11261 0.036686 222.091446 0.060947 223.099289 0.034092 224.107178 0.132695 225.114655 0.037665 226.086334 0.041491 226.12265 0.036494 227.117889 0.026463 232.112045 0.028485 233.083328 0.030597 233.120285 0.038461 234.091171 0.073681 235.099152 0.039762 236.107269 0.080178 237.114532 0.035775 238.122635 0.084586 246.127716 0.040006 247.099121 0.053893 248.106903 0.084284 249.114563 0.093442 250.122772 0.096099 252.138748 0.050763 260.107086 0.057309 261.114777 0.029509 262.122986 0.060058 263.11795 0.036709 263.13028 0.096086 264.138458 0.07996 274.122314 0.042066 276.138458 0.03075 277.134033 0.037497 278.15387 0.036881 279.149353 0.060564 289.14563 0.060058 293.164886 0.044988 305.164795 0.043247 321.159912 0.043093 323.176086 0.083283 337.190613 0.02609 339.206543 0.052149 END IONS BEGIN IONS TITLE=CCMSLIB00012474902 PEPMASS=415.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Seredine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@@H]1[C@H](CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=CC(OC)=C(C=C45)OC)O)=O INCHI=InChI=1S/C23H30N2O5/c1-28-19-9-15-13-6-7-25-11-12-4-5-18(26)21(23(27)30-3)14(12)8-17(25)22(13)24-16(15)10-20(19)29-2/h9-10,12,14,17-18,21,24,26H,4-8,11H2,1-3H3/t12-,14+,17+,18+,21+/m1/s1 INCHIAUX=UYNXYVGVBSLXHE-MLZPANQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474902 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474902 SCANS=343 105.069946 0.038842 106.065544 0.028537 107.085846 0.031749 108.08075 0.118466 108.087288 0.026229 115.054207 0.060274 117.069756 0.070358 130.064362 0.054006 132.080795 0.045639 134.096451 0.079418 142.065033 0.030202 143.072861 0.11846 146.060089 0.104628 146.096817 0.045898 148.075104 0.054724 158.059769 0.250999 158.067825 0.045873 159.067993 0.078134 160.075729 0.590475 160.084183 0.127037 160.101273 0.025018 171.067444 0.052595 172.075226 0.051979 173.083511 0.790123 173.091492 0.136726 173.113937 0.037503 174.054932 0.176217 174.063354 0.024601 176.070404 0.082506 178.086609 0.025403 180.1026 0.028949 188.070648 0.276804 188.079727 0.050219 189.07872 0.493445 189.087372 0.071579 189.101166 0.033129 191.093948 0.057397 192.100998 0.101944 194.11702 0.052616 202.086243 0.048332 203.093536 0.028808 204.101929 1.0 204.110641 0.160325 204.134308 0.048867 214.086853 0.029691 217.109924 0.03413 224.12825 0.045783 237.115585 0.02895 240.102402 0.035245 242.116959 0.025645 248.107727 0.029448 252.100876 0.024852 254.117508 0.052904 266.117157 0.040375 268.133179 0.046423 292.133484 0.026914 398.178192 0.073904 414.210907 0.036172 END IONS BEGIN IONS TITLE=CCMSLIB00012474903 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Seredone [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=[H]C1C(CC[C@]2([H])CN3CCC4=C([C@]3([H])C[C@]12[H])NC5=CC(OC)=C(C=C45)OC)=O INCHI=InChI=1S/C21H26N2O3/c1-25-19-9-16-15-5-6-23-11-12-3-4-14(24)7-13(12)8-18(23)21(15)22-17(16)10-20(19)26-2/h9-10,12-13,18,22H,3-8,11H2,1-2H3/t12-,13+,18+/m1/s1 INCHIAUX=WVSQMICCJQLSLU-VBHSOAQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474903 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474903 SCANS=344 115.054199 0.07359 118.065178 0.026195 120.081001 0.033112 122.09642 0.041234 130.06514 0.107683 131.073044 0.032544 132.080933 0.060941 142.065308 0.051434 143.073074 0.201208 143.080948 0.034893 144.080704 0.090255 146.060013 0.255938 152.107269 0.025573 158.060196 0.529194 158.067963 0.054199 160.075928 1.0 160.084366 0.086652 160.092896 0.057599 160.105164 0.054602 164.106903 0.04749 170.060089 0.028466 171.068024 0.096606 172.075775 0.085224 173.083694 0.832123 173.092133 0.088786 173.114136 0.041331 174.054977 0.28219 174.063721 0.081534 184.075516 0.027323 188.070694 0.465485 188.079285 0.057634 188.102478 0.025886 189.078659 0.420164 189.086975 0.078882 200.07048 0.026124 202.08638 0.051737 204.102036 0.523696 204.111252 0.064902 204.134659 0.028082 210.091232 0.026615 222.091553 0.038608 224.10675 0.035328 268.13327 0.024824 END IONS BEGIN IONS TITLE=CCMSLIB00012474904 PEPMASS=349.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Serpentine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[C@@H]1OC=C(C(OC)=O)[C@@]([C@]1([H])C2)([H])CC3=[N+]2C=CC4=C3[N-]C5=C4C=CC=C5 INCHI=InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 INCHIAUX=WYTGDNHDOZPMIW-VBNZEHGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474904 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474904 SCANS=345 235.086609 0.045266 261.066345 0.032374 263.08136 0.213185 264.085052 0.034634 317.128571 0.361238 318.132202 0.082646 349.155731 1.0 349.316833 0.064752 350.15799 0.294618 351.161621 0.036494 END IONS BEGIN IONS TITLE=CCMSLIB00012474905 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Silicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@H]1CN(C[C@@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C INCHI=InChI=1S/C19H24N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h4-7,12-13,15,20H,3,8-11H2,1-2H3/t12-,13+,15-/m0/s1 INCHIAUX=DPBYCORQBMMFJZ-GUTXKFCHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474905 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474905 SCANS=346 103.054077 0.114065 108.08078 0.039678 110.06028 0.029283 115.054123 0.042361 117.057259 0.096664 118.064941 0.033099 122.096519 0.043711 124.112221 0.062887 127.054077 0.037243 128.049683 0.062161 128.061768 0.077282 129.069855 0.110691 130.065247 1.0 130.072418 0.1462 130.091507 0.058345 143.073227 0.079773 144.080688 0.152969 144.088379 0.025504 154.065063 0.119172 154.073486 0.025813 155.07283 0.107073 156.080872 0.094474 158.060211 0.025934 165.070221 0.030152 166.064972 0.03492 167.072937 0.363923 167.08226 0.072792 168.080658 0.347739 168.089172 0.086182 180.080673 0.198295 180.089401 0.042922 181.088501 0.142442 181.097061 0.029855 182.096466 0.104018 182.105637 0.041747 192.080688 0.038477 193.088364 0.056125 194.096283 0.155128 194.105774 0.033915 206.096725 0.033729 208.112122 0.032743 210.091003 0.031132 END IONS BEGIN IONS TITLE=CCMSLIB00012474906 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Splendoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C[C@H]1OC[C@@]2([H])[C@]3([H])N(C(CO)=O)C4=CC=CC=C4[C@]35[C@]6(O)C[C@@]2([H])[C@@]1([H])CN6CC5 INCHI=InChI=1S/C21H26N2O4/c1-12-14-9-22-7-6-20-16-4-2-3-5-17(16)23(18(25)10-24)19(20)15(11-27-12)13(14)8-21(20,22)26/h2-5,12-15,19,24,26H,6-11H2,1H3/t12-,13+,14+,15-,19+,20+,21-/m1/s1 INCHIAUX=PUJOYKKZYBTUSK-LQOCACJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474906 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474906 SCANS=347 106.064247 0.027473 108.079582 0.025749 115.052727 0.041486 117.065094 0.068351 118.064545 0.045751 120.079056 0.032261 127.052513 0.031436 129.066788 0.025181 130.063889 0.091741 132.078445 0.028941 143.071411 0.082179 144.079102 0.597003 145.082504 0.087173 156.078766 0.066845 157.08432 0.028444 158.09343 0.038703 167.071594 0.120162 168.07753 0.072029 169.079102 0.034496 170.092209 0.037162 171.092285 0.025984 180.079056 0.069524 181.084244 0.065718 182.094345 0.284135 183.094742 0.089951 184.099915 0.026536 193.085724 0.044497 194.094086 0.121963 195.096085 0.057647 196.106918 0.041948 197.106995 0.030664 202.084137 0.039821 204.079636 0.03078 205.084274 0.027685 206.091522 0.053607 207.093552 0.077928 208.104523 0.089488 209.106873 0.065489 210.114319 0.033155 211.12059 0.036757 218.093414 0.033245 219.096146 0.049424 220.105484 0.059645 221.107132 0.070575 222.117905 0.052642 223.12175 0.039781 233.10881 0.026983 234.123322 0.058917 235.122971 0.055148 236.1306 0.02806 237.103851 0.060098 249.136139 0.033123 251.151855 0.073531 252.147659 0.029726 269.126831 0.028685 295.178925 0.19362 296.181732 0.057763 309.158173 0.121802 310.160736 0.036755 335.173676 0.030182 353.184204 1.0 353.34729 0.06269 354.187592 0.356755 355.190155 0.054923 371.195343 0.163226 372.198334 0.060313 END IONS BEGIN IONS TITLE=CCMSLIB00012474907 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Stemmadenine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC([C@]1([C@@]2([H])CC[N@](CCc(c1[nH]3)c4c3cccc4)C/C2=C\C)CO)=O INCHI=InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3+ INCHIAUX=MBXJCHZRHROMQA-LZWSPWQCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474907 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474907 SCANS=348 108.081177 0.053794 115.054054 0.027918 122.096497 0.16661 124.112289 0.052774 128.062332 0.027988 129.069931 0.320717 129.077698 0.039896 130.065414 0.069147 141.070114 0.046381 142.065338 0.046461 143.073395 0.067225 144.081207 0.086841 154.065445 0.108519 155.07341 0.05019 156.081024 0.925105 156.08905 0.262547 158.060455 0.035177 160.076019 0.061117 166.065018 0.075756 167.072952 0.240347 167.081802 0.029042 168.080978 1.0 168.089752 0.124816 169.087845 0.032715 170.059921 0.059393 170.09697 0.060921 182.09697 0.025026 183.067825 0.03485 184.075821 0.899241 184.085007 0.169647 184.103928 0.031357 194.096527 0.029193 196.076065 0.13357 196.084152 0.027235 197.10704 0.028344 208.112427 0.031409 214.086258 0.043515 216.101364 0.025879 228.101837 0.033405 END IONS BEGIN IONS TITLE=CCMSLIB00012474908 PEPMASS=323.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strictamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC([C@H]1[C@H]2C[C@]3([H])N(C/C2=C\C)CC[C@@]14C3=Nc5c4cccc5)=O INCHI=InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3+/t13-,16-,17+,20-/m0/s1 INCHIAUX=LITYYRLWHAQJQS-QIQRYQKQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474908 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474908 SCANS=349 108.080704 0.033751 109.064667 0.029984 120.080887 0.026684 122.096436 0.138469 122.103981 0.027243 123.080246 0.028227 129.069641 0.024593 130.065048 0.044255 144.08078 0.057886 154.065079 0.035997 156.080643 0.310491 156.088791 0.046038 158.096466 0.03272 166.065063 0.033452 167.072784 0.253052 168.080826 0.096897 169.085388 0.026411 170.095657 0.041098 171.091507 0.030347 180.080673 0.09511 180.101822 0.025638 181.075729 0.05027 181.088135 0.104808 182.083694 0.119295 182.095825 0.160853 182.105072 0.035237 183.091492 0.114199 184.075409 0.036496 186.091003 0.026873 188.070541 0.03234 192.080322 0.027881 193.088348 0.033043 194.059814 0.199324 194.068512 0.035434 194.095901 0.120557 202.086121 0.062686 204.080597 0.033201 205.088425 0.099826 206.096329 0.073791 207.104233 0.032118 208.075592 0.02991 208.099411 0.024608 208.111771 0.046886 216.1017 0.146715 217.088211 0.039557 219.104065 0.055586 220.075912 0.032029 220.112015 0.415961 220.121643 0.057487 221.107376 0.046866 222.127335 0.071564 226.086456 0.025684 231.103821 0.061804 232.111801 0.158133 233.119247 0.042771 234.127502 0.419447 234.137131 0.054184 235.087067 0.027708 235.122742 0.053803 236.094238 0.047957 236.143387 0.042719 237.101761 0.062323 240.101608 0.049063 246.127518 0.117265 246.137344 0.027409 247.122635 0.057038 248.106888 0.116673 248.130615 0.043759 248.142929 0.050536 249.138351 0.082501 252.102112 0.028626 262.122498 0.087001 263.117493 0.03222 263.154053 0.286221 263.164307 0.053502 273.138031 0.031605 274.12262 0.05615 280.13269 0.033193 291.149261 0.278535 291.160034 0.049083 294.148895 0.241942 294.159821 0.046997 323.175415 1.0 323.185455 0.136081 323.199982 0.073169 323.216217 0.072904 323.266205 0.027387 END IONS BEGIN IONS TITLE=CCMSLIB00012474909 PEPMASS=499.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strictosamide [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H]([C@@]2(C[C@]34[H])[H])C=C)OC=C2C(N3CCC5=C4NC6=CC=CC=C65)=O)CO)O)O INCHI=InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 INCHIAUX=LBRPLJCNRZUXLS-IUNANRIWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474909 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474909 SCANS=350 103.047325 1825.095947 107.042091 581.242615 115.047211 880.906616 117.061394 2365.816895 118.058098 6242.954102 119.061378 728.580505 121.057243 2675.771973 122.059319 382.63269 124.032555 338.766693 125.051392 408.545197 127.046173 1691.915039 128.046371 1985.753052 129.058426 654.280029 130.057587 2837.581055 131.06311 293.487 142.059128 377.380707 143.067047 3515.012939 144.073105 49133.929688 144.180573 1334.583008 145.076523 7025.51123 146.081528 467.579498 148.069534 263.373291 149.052246 1402.432983 150.054871 268.153412 153.046402 470.257507 153.05603 274.406799 154.05748 15418.009766 154.16861 500.510193 155.062302 3975.445068 156.064087 2999.031006 157.071915 619.296082 158.086411 483.912811 167.065048 550.227783 168.072723 1581.718018 169.070984 2027.38501 170.088074 8683.383789 171.084198 261361.796875 172.087204 43714.988281 172.203949 844.106812 173.090408 2808.27002 176.062057 632.89801 180.07312 489.800293 181.077927 399.048889 182.085373 593.37677 183.086609 405.815002 185.100021 1826.560059 186.10376 508.865387 194.086929 370.062592 195.090515 268.213593 197.099228 917.406006 206.082764 286.543304 210.081512 273.288513 213.09436 554.206787 219.08577 265.271606 221.096085 287.508698 235.08107 313.043091 237.094025 1727.866943 238.096542 485.183289 239.107681 494.092987 253.087555 277.141113 263.074432 962.702881 265.088593 3346.908936 266.093597 1025.978027 267.105164 46495.589844 268.108337 12291.410156 268.25116 333.878815 269.11261 1421.258057 275.108124 299.337799 291.142029 380.23291 301.125916 511.468506 302.127167 268.690002 309.150238 517.634888 319.135254 1519.555054 320.137421 575.084717 337.147247 17946.980469 338.15036 5708.544922 339.153351 818.632629 END IONS BEGIN IONS TITLE=CCMSLIB00012474910 PEPMASS=531.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strictosidine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]1(NCCC2=C1NC3=CC=CC=C23)C[C@]4([C@H]([C@@H](OC=C4C(OC)=O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C=C)[H] INCHI=InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 INCHIAUX=XBAMJZTXGWPTRM-NTXHKPOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474910 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474910 SCANS=351 103.053787 0.115715 105.033417 0.044792 105.067963 0.027355 107.04995 0.03942 109.028229 0.076772 115.052795 0.101088 116.053757 0.034279 117.064461 0.106603 123.043274 0.05197 127.039696 0.036191 127.053017 0.071489 128.058899 0.112469 129.069168 0.190813 130.064468 0.288676 131.052155 0.062188 132.07872 0.024797 133.028534 0.057321 137.058685 0.025713 143.07373 0.231675 144.079956 1.0 145.079803 0.04393 151.038849 0.028457 152.060852 0.085085 153.06662 0.026715 154.065033 0.127627 155.071991 0.161434 156.080139 0.428384 157.087097 0.082725 158.058838 0.028235 158.094879 0.103758 159.04361 0.047365 165.054565 0.230663 165.065765 0.043425 166.065903 0.069038 167.073837 0.527589 168.079941 0.46161 169.087265 0.150809 170.095139 0.158294 177.067886 0.038775 178.068192 0.047224 179.073837 0.098512 180.079803 0.767362 181.087311 0.262454 182.094727 0.197604 191.071182 0.119355 192.079361 0.155062 193.087372 0.216172 194.09523 0.847986 195.098267 0.122856 196.073914 0.029048 196.10791 0.026694 203.072632 0.046168 204.080017 0.383606 205.086258 0.155288 206.09491 0.184544 207.07666 0.044479 208.078278 0.147891 210.09111 0.037011 217.087341 0.154996 218.09404 0.08842 219.101135 0.035949 220.077515 0.039871 220.103439 0.051636 221.083069 0.032221 221.088272 0.028259 222.090683 0.515563 223.097504 0.200568 224.097778 0.025208 230.095306 0.099989 231.103104 0.124588 232.105667 0.095385 233.084198 0.035893 234.092102 0.033415 238.088303 0.049796 241.086823 0.033276 244.109543 0.051135 246.123749 0.080682 250.085556 0.183421 251.092407 0.165893 252.102646 0.025176 254.112564 0.053287 256.109589 0.037984 258.090973 0.03706 259.099121 0.034813 274.119812 0.095851 282.110443 0.066275 283.1203 0.041413 302.115845 0.052095 320.126282 0.036699 334.140167 0.054453 352.152863 0.064245 514.202209 0.035358 END IONS BEGIN IONS TITLE=CCMSLIB00012474911 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]1([C@@]23[C@@H](N4CC3)C[C@](C(C4)=CCO5)([H])[C@@]1([H])[C@]5([H])CC6=O)N6C7=C2C=CC=C7 INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474911 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474911 SCANS=352 106.065186 0.102482 108.080521 0.092199 121.064789 0.054376 122.05999 0.071659 129.069885 0.294497 130.065048 0.114799 144.080704 0.284929 154.065277 0.068971 156.080643 0.951991 156.089371 0.114423 166.065018 0.090418 167.072906 0.085639 168.080688 0.142598 170.096115 0.087323 180.08049 0.086931 182.096222 0.090357 183.068115 0.057856 184.075714 1.0 184.084763 0.145016 184.107437 0.054141 194.096375 0.205745 196.075409 0.090376 198.09137 0.083232 204.080933 0.090165 205.088608 0.053651 206.096298 0.109274 217.088715 0.081048 218.096405 0.089076 220.0755 0.163184 220.112381 0.098801 222.091217 0.191469 232.112 0.053952 234.091446 0.125531 246.091232 0.071301 248.106796 0.061284 262.122192 0.074258 264.102081 0.112231 335.175354 0.348662 335.185974 0.066846 END IONS BEGIN IONS TITLE=CCMSLIB00012474912 PEPMASS=483.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnofoline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C([C@]12[C@@](C[C@H](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)[C@@H](C=C)C6)([H])N6CC2)NC7=C1C=CC(O)=C7 INCHI=InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30-/m0/s1 INCHIAUX=YAXAQXBFDAJGGS-OOPXJOFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474912 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474912 SCANS=353 103.054031 0.1067 105.068642 0.026699 106.065521 0.034059 108.080391 0.491894 108.173866 0.027788 109.0839 0.038996 110.09594 0.037755 115.053894 0.026988 117.065063 0.027961 118.065414 0.025628 120.08033 0.071294 122.096031 0.103367 129.068985 0.024638 130.064774 0.24031 131.061508 0.058547 132.078171 0.034702 133.053284 0.099553 134.058914 0.058243 134.09436 0.091173 143.073456 0.043433 144.080276 0.406917 145.083893 0.047516 146.06041 0.093245 148.038132 0.185852 148.073456 0.290082 149.077423 0.03408 156.0802 0.059734 158.060516 0.275811 158.092422 0.103259 159.064392 0.039664 161.047653 0.0415 168.079987 0.031845 170.094406 0.034699 174.055145 0.095796 175.062256 0.026586 176.070145 1.0 176.187271 0.068636 177.074127 0.133617 180.080414 0.027042 203.081039 0.029816 217.096191 0.035187 222.126556 0.033028 229.096725 0.029653 253.098465 0.036894 265.169708 0.098595 281.128448 0.059983 283.14389 0.344176 284.147736 0.071663 295.144073 0.056191 297.158325 0.034766 309.159424 0.030078 440.233612 0.446913 440.411377 0.0275 441.236847 0.156656 442.240662 0.028586 452.233521 0.153263 453.237366 0.053925 483.276123 0.045333 END IONS BEGIN IONS TITLE=CCMSLIB00012474913 PEPMASS=651.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnogucine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1[C@]([C@@]2([H])C[C@]34C5=CC=CC=C5N6[C@@]3([H])C([C@H]7C[C@@H]4N2C/C7=C/C)=CCC6=O)([H])[C@@]8([H])[C@@]([C@H](C(C9)=CCO8)C[C@@H]%10N9CC%11)([H])[C@@]%12([H])[C@]%10%11C%13=CC=CC=C%13N%121 INCHI=InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 INCHIAUX=PXWJNFJRUYWQOX-DSNAYJLUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474913 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474913 SCANS=354 217.090317 0.055631 218.097122 0.034203 219.104538 0.032679 220.082047 0.070238 222.093369 0.040854 231.105972 0.04172 232.112244 0.151356 233.111237 0.033855 234.094284 0.109563 246.125259 0.089871 248.110367 0.035356 258.098236 0.042942 259.101044 0.076179 260.108643 0.028109 264.105377 0.030804 271.10257 0.045295 272.110596 0.080866 273.112793 0.025602 274.125916 1.0 275.129059 0.218371 276.133636 0.030682 285.118286 0.032229 288.13266 0.029418 300.141479 0.08957 317.168335 0.783927 318.171906 0.186851 333.163544 0.092751 335.178925 0.166337 336.181976 0.039183 651.342407 0.808025 652.344788 0.379583 653.347168 0.094897 667.336304 0.092578 668.340881 0.042387 669.346619 0.027319 END IONS BEGIN IONS TITLE=CCMSLIB00012474914 PEPMASS=651.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnogucine C [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1[C@]([C@@]2([H])C[C@]34C5=CC=CC=C5N(C(C=C6)=O)[C@@]3([H])C6[C@H]7C[C@@H]4N2C/C7=C/C)([H])[C@@]8([H])[C@@]([C@H](C(C9)=CCO8)C[C@@H]%10N9CC%11)([H])[C@@]%12([H])[C@]%10%11C%13=CC=CC=C%13N%121 INCHI=InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24?,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 INCHIAUX=LYRBFJCNZKRZPT-SGGJILAYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474914 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474914 SCANS=355 120.081001 0.052428 134.097458 0.442359 135.104584 0.173243 220.078796 0.036896 272.110199 0.038377 274.125 0.071167 317.167999 1.0 318.170959 0.233702 319.174164 0.032549 333.162445 0.042844 335.177887 0.121075 336.181335 0.02555 651.340637 0.26164 652.343872 0.123765 653.346985 0.03099 667.335083 0.032496 END IONS BEGIN IONS TITLE=CCMSLIB00012474915 PEPMASS=869.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnohexamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C([C@@]2([H])C[C@]34C5=CC=CC=C5N6[C@@]3([H])/C([C@H]7C[C@@H]4N2C/C7=C/C)=C\N8[C@]([H])([C@]9%10C%11=C8C=CC=C%11)/C([C@H](/C(C%12)=C\C)C[C@@H]9N%12CC%10)=C\6)=C[C@]([C@H](/C(C%13)=C\C)C[C@@H]%14N%13CC%15)([H])[C@@]%16([H])[C@]%14%15C%17=CC=CC=C%17N%161 INCHI=InChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1 INCHIAUX=DXTTUINJHHYHFN-QCOWUWOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474915 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474915 SCANS=356 108.079826 0.070592 122.095284 0.098887 134.094955 0.054961 144.079254 0.07418 158.094666 0.03091 232.109238 0.037558 234.124573 0.028132 246.123688 0.026241 247.123917 0.025218 249.137466 0.041469 251.152496 0.033542 260.137695 0.025352 273.137512 0.025071 275.152008 0.10776 276.156219 0.034836 277.166779 0.049982 301.167023 0.030431 303.181793 0.036296 319.178558 0.107169 320.18042 0.026201 343.17923 0.029066 444.23996 0.040158 508.271454 0.033699 551.314331 0.407123 552.317688 0.175162 553.318909 0.040008 867.468811 0.055078 868.473511 0.041702 869.487183 1.0 870.490295 0.651367 871.492432 0.222008 872.495056 0.048944 883.468567 0.232763 884.471191 0.154304 885.477173 0.150463 886.482727 0.071553 887.492493 0.068991 888.497498 0.034942 END IONS BEGIN IONS TITLE=CCMSLIB00012474916 PEPMASS=550.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnopentamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@](C[C@@]3([H])C4=C(C(C=CC=C5)=C5N4)CCN3C)([H])[C@](C=C)([H])C1)C6=C2C7=CC=C(O)C([C@]8([H])N(C)CCC8)=C7N6 INCHI=InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1 INCHIAUX=PHLJPJICTIGOKC-XKYMZAEISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474916 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474916 SCANS=357 108.080292 0.039548 120.080345 0.086046 122.095901 0.081124 130.065018 0.060401 132.079742 0.029999 134.095871 0.039855 144.080276 0.229807 145.08342 0.032694 156.080185 0.075293 158.095047 0.063093 168.079987 0.045198 170.09111 0.046628 172.07663 0.064134 174.090561 0.031475 180.080368 0.030764 182.094696 0.03031 184.074921 0.027249 184.104782 0.036915 185.10463 0.071835 186.09166 0.175134 187.095123 0.025608 194.095627 0.037906 196.077835 0.097171 196.108917 0.038541 197.083511 0.48636 198.088303 0.106615 200.105743 0.136312 208.109528 0.049233 212.106918 0.539871 213.109665 0.088218 214.121994 0.220315 215.123917 0.039659 217.133331 0.295907 218.136078 0.044438 220.109589 0.028968 241.132431 0.050764 243.149063 1.0 244.151932 0.170129 245.164505 0.327264 246.166824 0.05354 265.167847 0.044947 277.167603 0.066238 289.135895 0.031261 291.146179 0.035469 298.190643 0.042141 303.147827 0.03485 315.147583 0.032441 317.160706 0.034798 319.178802 0.049754 320.211243 0.0392 346.190216 0.040234 348.205994 0.059847 350.222839 0.484029 351.2258 0.120775 352.236328 0.068364 364.209015 0.026737 481.259735 0.030619 507.311218 0.072473 508.315491 0.034694 519.310059 0.034329 521.29303 0.062154 546.321838 0.037271 550.354309 0.098544 551.356934 0.039459 564.33252 0.032997 END IONS BEGIN IONS TITLE=CCMSLIB00012474917 PEPMASS=566.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Strychnophylline [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=OC1=CC=C2C3([C@]4([H])C[C@@](C[C@@]5([H])C6=C(C(C=CC=C7)=C7N6)CCN5C)([H])[C@@H](C=C)CN4CC3)C(NC2=C1[C@]8([H])N(C)CCC8)=O INCHI=InChI=1S/C35H43N5O2/c1-4-21-20-40-17-14-35(25-11-12-29(41)31(33(25)37-34(35)42)27-10-7-15-38(27)2)30(40)19-22(21)18-28-32-24(13-16-39(28)3)23-8-5-6-9-26(23)36-32/h4-6,8-9,11-12,21-22,27-28,30,36,41H,1,7,10,13-20H2,2-3H3,(H,37,42)/t21-,22-,27+,28-,30-,35?/m0/s1 INCHIAUX=AMTATQQZOONDAP-LUGSFZSZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474917 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474917 SCANS=358 108.08036 0.141878 120.08017 0.039932 122.095886 0.098463 129.068985 0.025986 130.065033 0.04932 131.073853 0.026291 132.07988 0.034067 134.095596 0.056528 143.073853 0.035217 144.080307 0.436006 145.083908 0.05485 146.092834 0.026126 156.080307 0.085119 157.086029 0.028388 158.094986 0.138198 168.079849 0.031489 170.060181 0.042173 170.092529 0.050244 172.074799 0.065786 172.106598 0.071369 182.09465 0.03677 183.074097 0.032506 184.07579 0.075621 185.083359 0.10842 186.089874 0.051817 188.07251 0.037377 196.109451 0.047289 198.0905 0.053583 200.106369 1.0 201.109177 0.148204 211.068481 0.028523 212.074127 0.034485 213.078949 0.048027 214.086884 0.049241 216.101166 0.03124 224.141403 0.048837 226.086029 0.080094 228.101578 0.624689 229.104752 0.097346 231.112778 0.034814 236.140594 0.026237 257.127747 0.105455 259.14386 0.5864 260.146454 0.100662 277.168854 0.027521 281.12796 0.033231 305.131195 0.033827 307.145599 0.045261 319.147308 0.031979 321.159454 0.036022 333.15921 0.066914 335.174194 0.046266 347.174652 0.047992 364.201202 0.043568 366.217438 0.312742 367.220184 0.07534 378.21698 0.032023 492.264252 0.098973 493.267731 0.035274 504.263763 0.041904 523.307739 0.778105 524.310669 0.299299 525.312744 0.055373 535.307434 0.343747 536.310181 0.12808 537.312927 0.026679 566.350159 0.328142 567.352905 0.130687 568.354126 0.027381 END IONS BEGIN IONS TITLE=CCMSLIB00012474918 PEPMASS=635.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Sungucine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@H](C[C@@H]2N1CC3)C4[C@@]5([H])[C@]23C6=CC=CC=C6N5C(C([C@@]7([H])C[C@]89C%10=CC=CC=C%10N(C(C=C%11)=O)[C@@]8([H])[C@]%11([H])[C@H]%12C[C@@H]9N7C/C%12=C/C)=C4)=O INCHI=InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-28,34-36,38-39H,15-16,18-22H2,1-2H3/b23-3-,24-4-/t25-,26-,27-,28?,34+,35-,36-,38-,39-,41+,42+/m0/s1 INCHIAUX=VCDMHIARBYKHSB-GGFWQZPHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474918 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474918 SCANS=359 106.065285 0.025539 108.080513 0.185658 109.086441 0.026087 122.096245 0.065223 134.096176 0.065816 135.103104 0.027917 144.080627 0.042082 182.062225 0.040879 196.077454 0.044316 220.077545 0.064861 222.095093 0.050991 236.109283 0.033116 274.125031 0.031767 317.165588 0.111514 318.169159 0.027216 345.195953 0.025443 514.249878 0.173715 515.253662 0.066961 635.340271 1.0 635.549866 0.076972 636.342773 0.503759 636.553894 0.036039 637.346069 0.128966 END IONS BEGIN IONS TITLE=CCMSLIB00012474919 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tabernaemontanine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1C(C2([H])C(OC)=O)CC3=C(C(CC2[C@H](CC)C1)=O)NC4=C3C=CC=C4 INCHI=InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1 INCHIAUX=FFVRRQMGGGTQRH-DTPILHQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474919 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474919 SCANS=360 103.053398 0.117047 105.068886 0.051045 107.073082 0.058583 108.079269 0.034221 109.064072 0.038423 110.060585 0.036035 112.110687 0.060385 115.052933 0.070592 116.051651 0.049786 117.058418 0.083492 118.063896 0.045212 119.083839 0.065826 122.095085 0.216306 123.099693 0.045565 124.109634 0.027511 127.052773 0.043389 128.053665 0.096522 129.066269 0.066338 130.063919 1.0 131.067337 0.157641 138.054321 0.026014 138.090057 0.213331 139.053101 0.080973 139.092712 0.032847 140.053528 0.037765 140.105255 0.062684 141.066437 0.033506 142.06488 0.028943 143.071625 0.044812 144.042862 0.074636 144.07785 0.098733 150.089844 0.134295 152.062622 0.100709 153.066574 0.055477 154.064163 0.155683 155.070374 0.056885 156.078735 0.07255 157.084808 0.028074 158.059723 0.032969 164.10553 0.072435 165.068176 0.080819 166.065353 0.210843 167.071533 0.529262 168.078644 0.292098 168.089691 0.075848 169.083008 0.050564 172.07486 0.075351 172.104111 0.031746 178.069046 0.053705 179.074738 0.070548 180.079575 0.59845 181.083969 0.181752 182.09433 0.073795 182.112518 0.120563 183.069321 0.081272 184.074448 0.112151 191.071381 0.134733 192.07869 0.207484 193.086273 0.233317 194.058777 0.075925 194.091812 0.241394 195.096024 0.058391 196.074799 0.249622 197.078918 0.050668 204.079239 0.132062 205.085617 0.089105 206.094666 0.16493 207.099548 0.111179 208.073807 0.044914 208.093277 0.057256 208.105881 0.047792 210.092712 0.068385 216.079025 0.052603 217.086777 0.147623 218.092987 0.099436 219.09938 0.038674 220.077927 0.171966 221.084549 0.136138 221.112259 0.037447 222.122131 0.140086 223.123779 0.043565 226.084915 0.033522 230.095016 0.042923 231.100967 0.06542 232.106461 0.071092 233.107712 0.033969 234.091354 0.080395 235.097733 0.120475 236.137344 0.096998 237.140213 0.029934 238.118057 0.075847 246.125183 0.038599 247.12532 0.026476 249.113419 0.048699 250.120956 0.262873 251.123184 0.086333 252.112106 0.036153 264.136597 0.133066 265.140137 0.041951 275.11731 0.054389 281.162567 0.087305 282.16507 0.032017 292.131134 0.039196 305.162994 0.031248 END IONS BEGIN IONS TITLE=CCMSLIB00012474920 PEPMASS=617.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tabernamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Sarah Szwarc SMILES=O=C(OC)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C43)[C@](c5cc6[nH]c([C@H]7[C@H]([C@H](C[C@H](C7)C8)CC)[N@]8CC9)c9c6cc5)([H])C[C@H]1/C(CN2C)=C\C INCHI=InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6- INCHIAUX=MTARGWPMLJBYNG-UMDHDWCXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474920 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474920 SCANS=361 106.072464 0.035784 107.081787 0.031092 108.085274 0.031745 110.099548 0.033469 112.111069 0.028485 118.072823 0.034717 119.090958 0.034837 120.081741 0.028849 121.09008 0.04208 122.100845 0.468778 123.106201 0.089654 124.115982 0.047129 128.075638 0.032676 129.069305 0.027397 130.069534 0.285799 131.073318 0.077168 135.109467 0.079591 136.115875 0.514514 137.119659 0.135588 138.130508 0.045233 142.08252 0.027959 143.075317 0.027932 144.086105 0.114462 148.116852 0.040365 150.097305 0.063542 150.131424 0.129402 151.136276 0.02868 154.071411 0.034355 156.086334 0.060906 157.089035 0.061138 158.104568 0.034585 165.084824 0.024984 167.073349 0.046854 168.09053 0.053913 169.092163 0.034868 170.100204 0.051819 172.104401 0.024686 178.088303 0.034451 180.105576 0.542124 181.105576 0.196793 182.106537 0.121999 182.119034 0.193841 183.113983 0.065557 184.110443 0.025139 185.10907 0.035496 191.07608 0.03201 192.082581 0.045976 194.05928 0.079751 194.070862 0.05494 194.09697 0.045483 194.128998 0.026895 195.068451 0.079464 195.097733 0.034278 195.110535 0.036954 196.106781 0.071138 197.116592 0.045943 204.085358 0.051943 205.092331 0.158864 206.098862 0.13708 206.113724 0.03064 207.098404 0.045914 208.107224 0.072512 211.097427 0.031666 217.091599 0.045062 218.097763 0.053718 220.116653 0.222052 221.122131 0.145441 222.097229 0.034339 222.1297 0.162109 225.14093 0.086304 226.091904 0.062427 226.138397 0.029357 227.08783 0.053554 228.10437 0.039384 229.103302 0.026509 231.102036 0.055952 232.105026 0.027055 233.122131 0.032055 235.126617 0.032952 236.139572 0.053192 237.145218 0.035288 238.096512 0.037066 246.134125 0.044979 247.140137 0.045263 248.120651 0.130327 249.114014 0.067982 250.118408 0.024622 250.153427 0.044786 251.159012 0.038506 252.096588 0.030729 260.152618 0.024557 265.138306 0.025009 279.154999 0.048302 280.139191 0.184002 281.140137 0.136101 281.205872 0.076754 282.131989 0.02907 290.143799 0.02555 293.208282 0.215432 294.211517 0.164591 295.147095 0.027515 295.211182 0.026731 305.166504 0.040954 305.206146 0.025348 307.149811 0.025901 307.221313 0.076432 308.221466 0.085772 311.179047 0.210899 312.182648 0.184133 313.186676 0.039122 334.242767 0.024948 337.19989 0.030781 337.224487 0.040853 338.199646 0.028886 371.254272 0.025285 372.252533 0.051052 456.272583 0.034719 527.322693 0.035989 555.319885 0.049708 586.343567 0.045483 587.348267 0.194393 588.344055 0.053883 617.383484 0.193719 618.388245 1.0 618.61261 0.030931 619.399475 0.379862 619.542664 0.029039 620.376587 0.16127 621.342712 0.055764 622.368896 0.027054 END IONS BEGIN IONS TITLE=CCMSLIB00012474921 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tabernanthine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@@H](C[C@H]1C2)C([N@](C1)CC3)[C@@H]2C4=C3C5=C(N4)C=C(OC)C=C5 INCHI=InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20?/m0/s1 INCHIAUX=UCIDWKVIQZIKEK-CICBKQEESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474921 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474921 SCANS=362 103.053055 0.041383 105.067551 0.050131 106.064598 0.082274 107.072289 0.169683 108.078682 0.059111 110.095085 0.027462 115.052727 0.066827 116.056885 0.032854 117.058243 0.086708 118.063309 0.052654 119.082283 0.027439 120.079903 0.026811 121.087692 0.119349 121.097473 0.042995 122.095016 0.819322 123.098366 0.105971 124.110329 0.105183 127.052299 0.024822 128.056396 0.028413 129.065445 0.025449 130.063751 0.21913 131.071045 0.259908 132.07251 0.050802 136.109711 0.047925 142.063568 0.057709 143.071121 0.124469 144.076767 0.096788 145.07547 0.040082 146.05957 0.075444 147.066818 0.051716 150.125916 0.079214 154.063644 0.097217 155.070404 0.073079 156.077423 0.062059 157.085358 0.04092 158.06102 0.088278 159.066757 0.151816 160.073517 0.127413 161.080612 0.06045 162.08989 0.068476 167.071304 0.091241 168.078201 0.079276 169.083694 0.048825 170.062866 0.069056 171.069336 0.032672 172.074066 0.07786 173.081345 0.155302 174.089523 0.427254 175.092926 0.087226 180.078903 0.057684 181.085785 0.055509 182.080688 0.038985 183.069077 0.053191 184.073822 0.067823 185.080276 0.043684 186.089066 0.085425 187.095642 0.050463 188.105133 0.125087 189.107864 0.030461 190.119125 0.028499 194.09346 0.029547 195.092621 0.026332 196.077621 0.043956 197.082184 0.051294 198.088882 0.103277 199.089767 0.077316 200.102768 0.05711 202.119583 0.02746 208.07933 0.024974 209.083893 0.029409 210.089417 0.087242 211.095459 0.049348 212.104477 0.070563 213.108368 0.035765 223.096909 0.03337 224.104691 0.098048 225.110229 0.052429 226.118622 0.036477 236.106369 0.025051 238.120499 0.073209 239.125122 0.044279 240.134399 0.039616 241.134155 0.02724 250.121384 0.026663 252.136108 0.025177 253.142685 0.024573 268.167633 0.066946 282.183075 0.082925 283.185944 0.02878 294.183075 0.05385 296.186523 0.043141 311.20993 1.0 311.365601 0.027184 312.213562 0.364895 313.216156 0.046938 END IONS BEGIN IONS TITLE=CCMSLIB00012474922 PEPMASS=337.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tabersonine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)C1=C([C@@]23[C@]4([H])[C@](C=CCN4CC3)(CC)C1)NC5=C2C=CC=C5 INCHI=InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 INCHIAUX=FNGGIPWAZSFKCN-ACRUOGEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474922 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474922 SCANS=363 105.069489 0.025486 106.065414 0.237503 107.07338 0.079032 107.080696 0.027281 108.081001 0.160622 110.096672 0.028199 115.054245 0.21099 116.055542 0.050172 117.060883 0.07884 118.06514 0.06618 120.080856 0.05803 121.087852 0.030495 122.096382 0.108631 127.054123 0.080612 128.059235 0.208841 129.068771 0.158428 130.066147 0.169962 131.070541 0.030534 132.080322 0.03061 134.096466 0.100268 136.112061 0.298263 137.115311 0.037134 140.054977 0.033954 141.069489 0.113634 142.067581 0.092362 143.077042 0.090635 144.080872 0.141276 153.061691 0.038012 154.065247 0.252145 155.071991 0.149235 156.080368 0.230571 157.084915 0.047839 166.065491 0.062444 167.072845 0.648771 168.080307 1.0 168.19696 0.047223 169.083801 0.211872 170.095367 0.23633 171.096893 0.05862 180.080688 0.032275 184.084045 0.02875 196.076218 0.175121 197.080536 0.033864 204.081085 0.040998 205.085648 0.027717 206.092346 0.035906 207.097397 0.024677 216.10199 0.030544 217.088272 0.028621 218.093643 0.045495 219.095016 0.074993 220.102783 0.038553 221.110977 0.027997 228.102112 0.168327 229.105515 0.034631 231.099045 0.034604 232.103531 0.046075 233.108612 0.074143 234.116287 0.040335 235.123047 0.030612 247.123016 0.062806 248.133179 0.037981 249.139374 0.122506 250.144104 0.033295 275.127472 0.026241 277.168182 0.064795 278.168823 0.026371 303.149811 0.024753 305.165405 0.207692 306.169006 0.063967 337.192047 0.063245 END IONS BEGIN IONS TITLE=CCMSLIB00012474923 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tabertinggine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC(C1=C[C@@]23C[C@](C1)([H])CN2CCC4=C3NC5=C4C=CC=C5)=O INCHI=InChI=1S/C19H20N2O/c1-12(22)14-8-13-9-19(10-14)18-16(6-7-21(19)11-13)15-4-2-3-5-17(15)20-18/h2-5,10,13,20H,6-9,11H2,1H3/t13-,19-/m1/s1 INCHIAUX=RIZDDRXJJMJQIS-BFUOFWGJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474923 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474923 SCANS=364 103.054176 0.142273 105.069153 0.078856 106.065445 0.084966 108.078758 0.068659 115.055412 0.240196 117.056015 0.092684 117.060593 0.100172 117.069809 0.107625 128.050018 0.187907 128.061951 0.17653 129.070023 0.257663 130.065414 0.867775 130.073212 0.199754 136.075928 0.137603 143.074219 0.128013 144.044037 0.099234 144.081223 0.118775 154.063507 0.090507 156.08078 0.104287 165.070496 0.163553 167.072708 0.283891 167.079498 0.062244 167.083664 0.093542 168.078796 0.063644 168.08342 0.083695 178.07724 0.141501 179.083023 0.143673 179.086975 0.115306 180.081924 0.353157 180.091553 0.076093 191.072495 0.224612 192.081497 0.380359 192.089584 0.101088 193.088226 0.693832 193.099365 0.209854 194.095596 0.184457 202.076202 0.07885 202.080399 0.067165 203.08902 0.068191 204.080383 0.901264 204.091019 0.212515 205.088654 0.431657 205.095383 0.131822 206.096283 0.966474 206.106491 0.214656 207.104019 0.302159 208.112457 0.117573 216.079742 0.145185 217.08783 1.0 217.09671 0.261649 217.100632 0.160492 217.112808 0.068785 218.096756 0.86449 219.104721 0.189231 220.072968 0.085125 220.078018 0.095191 220.11171 0.418298 220.122116 0.107316 230.096786 0.435705 230.105209 0.118922 231.103104 0.183716 232.112061 0.218829 242.098236 0.088806 243.113647 0.069056 244.098907 0.101025 244.112778 0.11998 245.106247 0.062216 250.124374 0.06539 258.110413 0.094206 259.120026 0.08466 END IONS BEGIN IONS TITLE=CCMSLIB00012474924 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tenuisine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(N1C2=C([C@]34CCN5CC=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)C=C(OC)C=C2)=O INCHI=InChI=1S/C22H24N2O5/c1-27-14-4-5-17-15(12-14)22-9-11-23-10-3-6-20(23)7-8-21(22,24(17)19(26)28-2)16(13-20)18(25)29-22/h3-6,12,16H,7-11,13H2,1-2H3/t16-,20-,21-,22-/m1/s1 INCHIAUX=WIRDHJSGFBXCLT-XUFNMVPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474924 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474924 SCANS=365 103.054283 0.133564 105.069916 0.134869 106.065132 0.06782 108.081047 0.093399 115.054268 0.305867 115.061234 0.05273 117.057503 0.074346 117.070038 0.335193 117.077339 0.057318 118.065102 0.061343 120.044807 0.104743 120.080986 0.14455 122.06015 0.04523 127.054077 0.058303 128.062195 0.228936 128.069824 0.039843 129.069611 0.053301 130.065552 0.108348 131.073044 0.117819 132.044647 0.042419 132.081146 0.042521 133.052338 0.205551 134.060303 0.087593 141.07016 0.395829 141.077881 0.059521 143.036819 0.04643 143.049271 0.096033 143.073044 0.046436 143.085754 0.142438 144.08107 0.057046 145.051895 0.035692 145.065018 0.076933 145.088928 0.267046 145.096405 0.052436 146.060226 0.237246 146.068253 0.043709 147.068039 0.052266 148.075989 0.153668 149.083832 0.051629 155.073578 0.043143 156.080902 0.040456 157.088669 0.049026 158.060318 1.0 158.068527 0.173245 159.068146 0.165604 160.075821 0.086764 161.047363 0.227222 161.055283 0.047971 161.083435 0.0432 162.055344 0.085859 168.081024 0.044667 169.06517 0.065592 170.060242 0.037979 171.068542 0.046538 172.075882 0.148255 173.083755 0.372626 173.092178 0.067615 174.055054 0.065228 174.091507 0.232316 174.099609 0.042793 176.03447 0.151938 176.07074 0.411646 176.079025 0.077155 181.088852 0.036006 182.060013 0.047267 183.068497 0.041612 184.076004 0.082159 185.083481 0.067371 186.091324 0.084356 187.098923 0.03877 188.107056 0.095472 189.078659 0.069542 196.075821 0.16794 196.084213 0.041579 197.083252 0.074292 198.091354 0.071751 199.063034 0.134266 200.070908 0.084578 202.086655 0.039615 203.085495 0.045609 204.081284 0.053294 204.101288 0.035908 205.088501 0.095964 206.0961 0.055909 207.10434 0.039329 209.083633 0.056971 210.091263 0.065721 212.071243 0.049148 214.086304 0.076915 216.0811 0.040814 217.088974 0.049811 218.081497 0.081182 218.096054 0.086335 219.080002 0.044419 219.10466 0.08718 220.075867 0.06139 220.112625 0.059779 221.083389 0.058909 221.120087 0.088056 222.091583 0.10824 223.099854 0.064207 224.107346 0.062733 225.079056 0.044062 226.086548 0.062917 228.081238 0.057537 229.089035 0.222982 230.096481 0.090599 231.104614 0.168633 231.114853 0.040096 232.076004 0.070765 232.097168 0.514113 232.109009 0.116969 233.083328 0.12023 233.095032 0.048403 233.119858 0.051716 234.056152 0.037553 234.091476 0.164347 234.102509 0.045969 235.099014 0.072834 236.070679 0.053304 236.106995 0.09998 240.102142 0.081265 241.08873 0.044522 242.095474 0.038913 243.10466 0.043548 244.076263 0.055902 245.083679 0.039597 246.091492 0.095654 247.099609 0.229722 247.110458 0.05741 248.070572 0.045682 248.107239 0.270333 248.117813 0.058108 249.078247 0.055734 249.11496 0.100327 250.086563 0.065699 250.12323 0.09107 251.094818 0.039606 256.076294 0.036392 257.08371 0.220131 257.094421 0.051489 257.104126 0.042818 258.07663 0.097834 258.090637 0.131762 259.099518 0.068753 260.070923 0.063611 260.107025 0.065658 261.078644 0.05862 262.086456 0.075269 262.123077 0.206445 262.133423 0.04557 263.130707 0.04607 264.102325 0.050341 264.13858 0.086142 266.118042 0.055113 272.107391 0.188066 272.117065 0.043933 274.086212 0.087011 274.122925 0.062193 275.094543 0.170541 275.105499 0.041346 276.102264 0.167693 276.112335 0.043136 285.078491 0.057765 286.086853 0.03864 288.065796 0.240467 288.076935 0.050444 288.102234 0.044013 290.118042 0.184274 300.102448 0.085503 302.081726 0.084463 303.089355 0.140848 318.113831 0.052118 END IONS BEGIN IONS TITLE=CCMSLIB00012474925 PEPMASS=427.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tenuisine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(N1C2=C([C@]34CCN5CC=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)C=C(OC)C(OC)=C2)=O INCHI=InChI=1S/C23H26N2O6/c1-28-17-11-14-16(12-18(17)29-2)25(20(27)30-3)22-7-6-21-5-4-9-24(21)10-8-23(14,22)31-19(26)15(22)13-21/h4-5,11-12,15H,6-10,13H2,1-3H3/t15-,21-,22-,23-/m1/s1 INCHIAUX=XHJSBLSGHVGXNI-FNOORWRPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474925 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474925 SCANS=366 103.054306 0.076948 105.069748 0.109538 106.06411 0.053973 108.080658 0.205104 115.054161 0.106781 117.069748 0.174683 120.081223 0.115311 128.061981 0.179108 129.070358 0.084611 130.065887 0.052904 141.069763 0.138369 143.08577 0.120107 143.094437 0.041595 144.081329 0.073342 145.064575 0.076594 146.060287 0.073303 146.09549 0.063859 147.067978 0.085266 150.054291 0.062597 152.070251 0.061763 153.070343 0.044676 155.085175 0.083879 159.067596 0.047052 160.075546 0.130597 162.054794 0.044251 169.065292 0.07998 172.075424 0.09623 173.083389 0.061481 174.091003 0.242351 174.098846 0.08496 175.062759 0.137392 176.070511 0.079483 184.075638 0.115669 186.054428 0.050452 186.090881 0.112366 186.097763 0.051451 187.061508 0.047725 187.075333 0.084701 188.069885 0.173249 188.078781 0.041683 189.078827 0.066345 190.085556 0.078462 191.057053 0.0702 192.064957 0.065442 196.075577 0.060276 198.092255 0.071596 199.099655 0.054682 200.071198 0.184699 202.085678 0.289869 202.094757 0.046201 203.093689 0.222028 204.065506 0.056885 204.101791 0.104114 206.045105 0.080692 206.080276 0.132996 214.04985 0.050692 214.086014 0.167954 214.092972 0.044409 215.092819 0.062609 216.063141 0.052575 216.100601 0.062641 218.080811 0.202515 218.088257 0.054962 218.094635 0.055662 218.117645 0.04967 219.08963 0.089451 222.093872 0.044343 226.085709 0.108868 228.065552 0.052199 228.100967 0.05873 229.072693 0.132057 230.08107 0.132173 230.092117 0.048912 232.096771 0.057916 234.074875 0.055168 234.090546 0.111661 235.099213 0.085716 236.107391 0.055958 238.0858 0.041834 240.101913 0.055552 242.082809 0.043364 243.088959 0.08571 244.096802 0.04513 246.075577 0.051381 246.088898 0.048368 247.084183 0.052054 247.097549 0.061689 248.091553 0.109714 248.105804 0.120795 248.115387 0.042436 249.115616 0.046742 250.085358 0.082051 250.123856 0.058374 252.101074 0.063579 255.088089 0.048305 258.090607 0.055725 260.091064 0.092227 260.10498 0.064283 261.099365 0.092171 262.086578 0.081722 262.107269 1.0 262.118011 0.231929 262.131775 0.066062 262.142822 0.055885 263.094635 0.042866 263.107697 0.047465 264.102417 0.095705 265.114166 0.043531 266.117157 0.060635 268.096985 0.051946 270.07373 0.054411 272.071716 0.048239 272.086517 0.046984 272.09259 0.058464 274.08606 0.056327 274.107941 0.148084 276.101624 0.089395 277.110962 0.057799 278.080383 0.043308 278.117401 0.163926 278.128876 0.045724 280.098206 0.062303 280.132751 0.084101 286.0849 0.053792 287.09198 0.045256 288.086212 0.237108 288.099884 0.132666 289.110352 0.041728 290.080231 0.096293 290.116699 0.048598 292.095062 0.043494 292.134277 0.075009 294.11145 0.054574 294.145386 0.048515 294.15036 0.041268 296.126953 0.07449 304.096313 0.098827 306.112457 0.113693 318.110992 0.065622 321.13382 0.055743 332.09021 0.04257 END IONS BEGIN IONS TITLE=CCMSLIB00012474926 PEPMASS=411.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tenuisine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC(N1C2=C([C@]34CCN5C(C=C[C@]56CC[C@]13[C@@H](C(O4)=O)C6)=O)C=C(OC)C=C2)=O INCHI=InChI=1S/C22H22N2O6/c1-28-13-3-4-16-14(11-13)22-9-10-23-17(25)5-6-20(23)7-8-21(22,24(16)19(27)29-2)15(12-20)18(26)30-22/h3-6,11,15H,7-10,12H2,1-2H3/t15-,20-,21-,22-/m1/s1 INCHIAUX=LWYNGDLSBSXGBG-FPHUIIFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474926 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474926 SCANS=367 103.053757 0.045849 106.064919 0.319705 106.071533 0.064129 107.048782 0.06315 108.044403 0.436719 108.050934 0.063664 110.059837 0.152456 115.053864 0.153752 117.05629 0.084263 118.064896 0.131392 119.035957 0.095991 120.045296 0.060673 122.060219 0.299043 122.066917 0.055037 127.054504 0.078637 128.049271 0.136634 128.058548 0.052623 128.061844 0.057087 129.070358 0.067984 130.065628 0.05264 131.07283 0.1885 132.044449 0.495221 132.052185 0.095163 132.080231 0.057889 134.060287 0.475526 134.067413 0.113826 136.075256 0.049862 142.065094 0.094326 143.07312 0.064496 144.056503 0.098177 144.08078 0.091348 145.052124 0.069345 145.064377 0.064474 145.088226 0.077433 146.059753 0.269997 146.06485 0.089559 147.067688 0.139902 154.065338 0.183421 155.072433 0.163728 156.044342 0.09348 156.080307 0.230711 156.090118 0.047242 157.088684 0.566093 157.095612 0.11343 158.060333 0.089385 158.071793 0.04706 159.068176 0.146278 159.081329 0.066208 160.075897 0.388406 160.083679 0.089898 162.055084 0.297328 162.060165 0.076554 167.072754 0.067177 168.080627 0.65684 168.087738 0.142492 169.052216 0.123183 169.088669 0.332998 169.098236 0.069664 170.059875 0.409054 170.06842 0.066431 170.095703 0.148678 171.068207 0.070639 171.104187 0.068453 172.075272 0.158416 172.085831 0.053435 173.08316 0.094175 174.091599 0.104292 182.096344 0.047574 183.067368 0.189613 184.075546 1.0 184.084351 0.193749 184.09874 0.052842 184.108963 0.047333 185.083237 0.736324 185.09166 0.164669 185.11792 0.065351 186.055252 0.154131 186.091202 0.168587 187.100418 0.049801 188.070679 0.25698 188.080139 0.055317 188.106323 0.058577 191.071213 0.05745 195.067673 0.102409 196.075607 0.135846 196.083466 0.058012 197.083176 0.174671 198.090912 0.323005 198.099625 0.098943 199.063568 0.044542 199.099319 0.094349 200.1073 0.248748 200.115692 0.054194 205.088226 0.062094 207.067719 0.04999 208.075882 0.116849 209.083847 0.080763 210.091202 0.175444 211.098206 0.056447 212.07077 0.139205 212.106644 0.28586 212.117523 0.044466 213.078705 0.097423 213.114456 0.083914 214.049301 0.121073 214.086517 0.080663 218.081116 0.083877 218.095062 0.048914 219.067902 0.168544 220.074005 0.078284 221.082443 0.087808 222.0914 0.147683 224.106873 0.058695 225.077469 0.073272 226.086197 0.144304 229.073334 0.078034 231.089355 0.048772 232.075043 0.083531 233.082458 0.065317 234.090881 0.167397 235.098206 0.072677 236.105881 0.092956 238.086838 0.078797 239.116974 0.053313 240.10141 0.095521 242.082611 0.056056 243.089737 0.047337 244.096695 0.265214 244.106476 0.067252 246.090576 0.066237 247.099335 0.067709 248.10611 0.05225 249.079727 0.073439 250.086197 0.077939 251.082703 0.044483 252.100342 0.065144 256.099457 0.044626 262.085663 0.119883 263.118469 0.046164 264.100342 0.117383 264.125824 0.060279 265.097839 0.109102 265.10788 0.048953 274.107971 0.05331 276.103271 0.04708 277.0979 0.05037 279.076935 0.052572 279.113068 0.081835 292.119812 0.05324 307.144592 0.052658 335.137665 0.058273 END IONS BEGIN IONS TITLE=CCMSLIB00012474927 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tetrahydro-alstonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474927 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474927 SCANS=368 115.054314 0.071133 117.05732 0.028346 117.069908 0.189058 127.054283 0.099382 130.065033 0.032239 143.073059 0.181191 144.080917 1.0 144.088776 0.063663 144.098221 0.026583 144.108887 0.047577 158.096268 0.025381 167.072891 0.029007 168.080658 0.032104 170.096451 0.03163 180.080872 0.025313 END IONS BEGIN IONS TITLE=CCMSLIB00012474928 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tetraphyllicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1C2=CC=CC=C2[C@]34C[C@@H](C5C4O)N6[C@](C[C@H]5/C(C6)=C\C)([H])[C@@]31[H] INCHI=InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,18-,19?,20+/m0/s1 INCHIAUX=VBEQZFNVRMPLSM-ZAEVVOHASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474928 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474928 SCANS=369 103.053986 0.045588 105.069801 0.075542 106.065269 0.103164 107.073044 0.033014 107.085854 0.029917 108.080696 0.251943 108.086906 0.04648 109.064789 0.062299 110.096565 0.139356 110.103249 0.025588 115.054398 0.078692 117.057442 0.127254 117.069847 0.066163 118.065056 0.070109 119.073158 0.032122 120.08075 0.105938 121.052055 0.026316 123.067932 0.027106 127.054337 0.024619 128.0495 0.040315 128.062119 0.042532 129.070129 0.045295 130.065033 0.141514 131.072968 0.12677 131.081451 0.024879 132.08078 0.066683 134.096298 0.032572 136.075745 0.070655 138.091721 0.05217 142.065353 0.03295 143.072922 0.248405 143.080887 0.05173 144.080887 1.0 144.088211 0.154119 144.104507 0.050482 146.096542 0.084998 154.065308 0.039621 155.072693 0.03054 156.080688 0.064776 157.088669 0.112152 158.096558 0.62714 158.104416 0.107803 158.1203 0.032584 167.072952 0.144519 167.08168 0.024919 168.080582 0.152936 169.088562 0.062493 170.096436 0.137245 171.104492 0.03499 172.111816 0.040582 180.080566 0.07138 181.088608 0.14368 181.098251 0.024824 182.096283 0.13634 182.104675 0.085271 193.088425 0.027177 194.09642 0.123398 195.104294 0.035082 196.111908 0.028049 197.107208 0.025251 206.096268 0.029399 207.104401 0.032888 208.112152 0.060167 218.096436 0.0745 219.103333 0.03733 220.111679 0.066689 222.127304 0.032427 231.104904 0.027694 232.112656 0.042843 233.118973 0.047546 234.12767 0.043195 244.11171 0.025419 END IONS BEGIN IONS TITLE=CCMSLIB00012474929 PEPMASS=707.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Theionbrunonine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CN1C(C2C(OC)=O)CC3=C([C@@H](S[C@H](CC/4C5C(OC)=O)C6=C(CC5N(C)CC4=C\C)C7=C(N6)C=CC=C7)C[C@H]2/C(C1)=C\C)NC8=C3C=CC=C8 INCHI=InChI=1S/C42H50N4O4S/c1-7-23-21-45(3)33-17-29-25-13-9-11-15-31(25)43-39(29)35(19-27(23)37(33)41(47)49-5)51-36-20-28-24(8-2)22-46(4)34(38(28)42(48)50-6)18-30-26-14-10-12-16-32(26)44-40(30)36/h7-16,27-28,33-38,43-44H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28+,33-,34-,35-,36+,37?,38?/m0/s1 INCHIAUX=ZJZXSDNOOJCMRD-COXLKUQUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474929 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474929 SCANS=370 122.096161 0.077762 130.065948 0.037703 131.073166 0.032114 144.080704 0.074365 146.096176 0.028509 150.091232 0.036812 156.080368 0.160209 157.083725 0.024622 168.083282 0.02851 170.0961 0.028859 174.091309 0.031473 180.101074 0.215666 181.102386 0.032191 182.115158 0.044143 194.097534 0.057183 194.111588 0.032089 206.115219 0.067115 207.106964 0.0463 222.126709 0.191118 223.13176 0.044162 246.127701 0.074947 247.132004 0.027801 254.117355 0.031209 274.122894 0.040422 277.168915 0.027843 305.165192 0.050444 306.153107 0.064182 307.150635 0.027654 337.192474 1.0 337.347321 0.080443 338.194489 0.271049 339.19696 0.037617 371.17923 0.10885 372.182312 0.025483 707.364624 0.062526 708.368408 0.030667 END IONS BEGIN IONS TITLE=CCMSLIB00012474930 PEPMASS=693.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Theionbrunonine B [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1CNC2CC3=C([C@@H](S[C@H](CC/4C5C(OC)=O)C6=C(CC5N(C)CC4=C\C)C7=C(N6)C=CC=C7)C[C@@H]/1C2C(OC)=O)NC8=C3C=CC=C8 INCHI=InChI=1S/C41H48N4O4S/c1-6-22-20-42-32-16-28-24-12-8-10-14-30(24)43-38(28)34(18-26(22)36(32)40(46)48-4)50-35-19-27-23(7-2)21-45(3)33(37(27)41(47)49-5)17-29-25-13-9-11-15-31(25)44-39(29)35/h6-15,26-27,32-37,42-44H,16-21H2,1-5H3/b22-6-,23-7-/t26-,27+,32-,33-,34-,35+,36?,37?/m0/s1 INCHIAUX=YNDTUIHCNXQXOI-RVEZZWHLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474930 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474930 SCANS=371 108.080582 0.025284 122.096405 0.041095 129.070129 0.024705 130.065948 0.046509 132.080704 0.035266 144.081055 0.214309 145.084915 0.026356 156.081253 0.182811 157.086243 0.043463 158.096466 0.113454 166.086746 0.341795 167.08786 0.040324 168.083755 0.077628 170.096588 0.080434 180.101471 0.120675 192.101303 0.027921 194.098419 0.051223 207.104996 0.037673 208.109863 0.024777 217.089127 0.025994 218.096725 0.026878 220.106354 0.028465 222.127426 0.147627 223.13092 0.030743 231.104996 0.028206 232.111298 0.024927 234.122009 0.02487 246.12822 0.10007 247.131943 0.036938 248.123505 0.027301 249.138107 0.027639 263.154053 0.065098 274.123901 0.044799 291.150085 0.079869 306.150879 0.087574 323.176941 1.0 323.332825 0.052824 324.180298 0.22084 325.183075 0.027847 337.192902 0.229992 338.195648 0.053173 371.180328 0.059551 693.350952 0.037098 END IONS BEGIN IONS TITLE=CCMSLIB00012474932 PEPMASS=587.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Trimethoxy-3,4,5-cinnamate-vincamajine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6OC(/C=C/C7=CC(OC)=C(OC)C(OC)=C7)=O)C[C@@H](C26C(OC)=O)N3C\1 INCHI=InChI=1S/C34H38N2O7/c1-7-20-18-36-24-16-22(20)34(32(38)42-6)27(36)17-33(21-10-8-9-11-23(21)35(2)30(24)33)31(34)43-28(37)13-12-19-14-25(39-3)29(41-5)26(15-19)40-4/h7-15,22,24,27,30-31H,16-18H2,1-6H3/b13-12+,20-7-/t22-,24-,27-,30+,31-,33?,34?/m0/s1 INCHIAUX=MMWULTFKKMQANL-HERIOXFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474932 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474932 SCANS=373 108.082375 0.074235 110.097511 0.039092 132.058746 0.026777 135.045898 0.028411 144.080994 0.071263 147.04509 0.054718 157.087692 0.033342 158.098419 0.04369 161.058624 0.030371 162.069412 0.074443 163.040802 0.09695 163.074829 0.031977 166.086014 0.056939 170.098129 0.03865 172.112076 0.025135 175.039627 0.077447 177.053909 0.045561 178.064651 0.074946 181.088394 0.039359 182.096436 0.106145 183.095978 0.041815 190.064819 0.23279 191.034637 0.091217 191.063141 0.058184 193.088058 0.144767 205.053497 0.025927 206.058624 0.078217 208.078445 0.086877 221.082397 0.614872 222.086517 0.067598 240.105042 0.058223 242.116562 0.053687 246.12619 0.027853 333.157501 0.041001 365.185791 0.061238 367.202759 0.073153 526.24585 0.035252 527.250366 0.024977 529.232971 0.070092 553.233582 0.032296 557.226746 0.045988 571.243286 0.059077 572.244629 0.034197 587.27478 1.0 587.4823 0.024576 587.778687 0.066804 588.277222 0.324313 589.278137 0.028414 END IONS BEGIN IONS TITLE=CCMSLIB00012474933 PEPMASS=325.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Tubotaiwine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@H]1[C@@H]2CCN3[C@H]1[C@@]4(C5=CC=CC=C5NC4=C2C(OC)=O)CC3 INCHI=InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1 INCHIAUX=RLAKWLFUMAABBE-STJTYLQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474933 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474933 SCANS=374 130.066238 0.037676 152.062943 0.027749 154.066742 0.042244 166.069275 0.034966 167.074646 0.192976 168.081131 0.10512 169.082367 0.036142 179.074814 0.041278 180.081497 0.23237 181.088165 0.114898 182.094772 0.056067 191.07515 0.045693 192.082199 0.116144 193.089478 0.198103 194.097275 0.240226 195.099945 0.100558 196.108032 0.03384 204.083252 0.042716 205.088303 0.037906 206.095642 0.131801 207.099808 0.193895 208.109055 0.171905 209.113464 0.067987 210.126648 0.035402 219.099335 0.024943 220.110748 0.046775 221.112976 0.065851 222.123398 0.114179 223.104889 0.032214 235.122269 0.034357 236.141144 0.065557 237.141525 0.047954 238.134171 0.026983 265.154572 0.03167 293.168182 1.0 293.316559 0.068993 294.171082 0.32281 295.174438 0.038167 END IONS BEGIN IONS TITLE=CCMSLIB00012474934 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1 INCHIAUX=JMIAZDVHNCCPDM-ZUNJVLJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474934 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474934 SCANS=380 103.054329 0.049215 104.049561 0.025386 105.070061 0.035738 106.065376 0.032227 108.080788 0.152609 110.096458 0.055519 115.054283 0.269232 115.061775 0.029838 116.049583 0.035396 117.05735 0.252033 117.066719 0.027438 118.065208 0.175729 124.039459 0.047317 128.049438 0.027065 130.065277 0.581128 130.07309 0.049818 132.044556 0.378018 132.052551 0.042325 132.081009 0.650882 132.088791 0.061654 140.0495 0.044558 142.065277 0.544888 142.073196 0.055517 144.08075 0.067468 145.052444 0.042248 154.065231 0.045161 158.060196 0.31423 158.068542 0.03248 158.083939 0.025915 159.068222 0.034654 160.075867 1.0 160.084305 0.091347 172.076141 0.05313 173.071259 0.035956 173.10759 0.14261 185.071075 0.031288 186.078842 0.07455 187.08696 0.061285 199.086731 0.093227 201.102493 0.413522 201.111771 0.041828 213.102386 0.091158 237.102112 0.058245 239.11821 0.027602 265.097321 0.055849 END IONS BEGIN IONS TITLE=CCMSLIB00012474935 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@H]1[C@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1 INCHIAUX=JMIAZDVHNCCPDM-DQDWJNSRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474935 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474935 SCANS=375 104.049347 0.042159 105.069885 0.05151 108.080742 0.078467 109.051888 0.060849 115.05423 0.379307 115.061554 0.037965 116.049164 0.054099 117.057327 0.334917 117.065437 0.032335 118.06517 0.224755 118.072708 0.025903 122.023537 0.045556 124.039253 0.219251 128.049408 0.030734 130.065094 0.23481 130.072906 0.026677 131.07283 0.024961 132.044434 0.632645 132.052322 0.05663 132.080856 0.840589 132.088364 0.081782 132.107407 0.033305 139.038712 0.025624 140.049606 0.074105 142.06517 0.76518 142.07309 0.071749 144.044495 0.032525 145.052322 0.027242 158.060059 0.110888 159.067703 0.058626 159.091537 0.042576 160.075638 1.0 160.08374 0.083584 169.076157 0.026847 178.085907 0.040583 185.071381 0.026077 187.086472 0.179229 199.086472 0.026116 201.102295 0.083493 279.07608 0.025931 281.091919 0.025927 END IONS BEGIN IONS TITLE=CCMSLIB00012474936 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@@H]1[C@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1 INCHIAUX=JMIAZDVHNCCPDM-XJKYNJMSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474936 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474936 SCANS=376 104.049599 0.031537 105.069809 0.057316 108.080849 0.090542 115.054298 0.35549 115.06163 0.03338 116.049606 0.052682 117.057396 0.349066 117.066071 0.032395 118.065063 0.221237 122.023758 0.035728 124.03936 0.171694 130.065094 0.122297 132.044449 0.516914 132.052292 0.052474 132.080902 0.80726 132.088715 0.083039 132.10733 0.029084 140.049438 0.069546 142.065155 0.686396 142.073425 0.06398 145.052078 0.049294 158.060211 0.063914 160.075775 1.0 160.084457 0.08994 178.086243 0.043483 187.086639 0.067362 201.102386 0.093083 END IONS BEGIN IONS TITLE=CCMSLIB00012474937 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1 INCHIAUX=JMIAZDVHNCCPDM-QLMFUGSGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474937 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474937 SCANS=377 104.0495 0.033413 105.069725 0.043892 108.080521 0.10039 115.054146 0.29033 115.061707 0.032121 116.049438 0.039857 117.057343 0.273677 118.065109 0.174008 124.039223 0.06084 130.06514 0.160095 132.044373 0.403389 132.052658 0.042511 132.080841 0.681131 132.088577 0.066413 132.105667 0.025971 140.049408 0.057072 142.06514 0.571494 142.073196 0.052991 144.080795 0.048178 145.052109 0.034626 154.065186 0.03296 158.059906 0.11336 160.07576 1.0 160.083984 0.072797 160.105377 0.032399 168.08049 0.027444 172.075684 0.042527 187.086945 0.035259 201.102051 0.110048 213.102203 0.089522 237.102112 0.030851 265.096954 0.06729 END IONS BEGIN IONS TITLE=CCMSLIB00012474938 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine E [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@@H]2CN3CC[C@]4(C5=CC=CC=C5NC4=O)[C@@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1 INCHIAUX=JMIAZDVHNCCPDM-PFDNRQJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474938 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474938 SCANS=378 104.050011 0.033555 105.071159 0.037397 108.081024 0.088031 115.054077 0.257567 115.062607 0.04508 116.050621 0.026699 117.056946 0.295 117.064674 0.048054 118.065155 0.219702 122.024162 0.034117 124.038635 0.067153 127.054764 0.029916 130.065094 0.073331 132.044434 0.296097 132.053314 0.029781 132.080826 0.609734 132.086975 0.048668 132.090088 0.069263 135.04686 0.02635 140.048706 0.057072 142.065002 0.611075 142.07312 0.081824 143.071198 0.026226 144.079895 0.039749 145.051102 0.033254 158.060501 0.072863 158.09404 0.027912 160.075851 1.0 160.084229 0.122686 160.10524 0.027303 168.08226 0.031367 172.078659 0.026839 185.071198 0.041058 186.077728 0.028557 187.085632 0.048025 199.088669 0.029179 201.101593 0.17047 201.110443 0.030908 213.101791 0.175702 213.111755 0.025315 237.099838 0.037367 239.117081 0.02595 265.096924 0.13356 265.132874 0.035603 337.155151 0.044174 END IONS BEGIN IONS TITLE=CCMSLIB00012474939 PEPMASS=369.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Uncarine F [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C[C@H]1[C@@H]2CN3CC[C@@]4(C5=CC=CC=C5NC4=O)[C@H]3C[C@@H]2C(C(OC)=O)=CO1 INCHI=InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1 INCHIAUX=JMIAZDVHNCCPDM-PMJXBNNDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474939 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474939 SCANS=379 104.04921 0.029338 105.069901 0.038069 108.080635 0.107209 115.054115 0.25509 115.061646 0.030671 116.049408 0.044673 117.057259 0.253204 117.065041 0.028582 118.065033 0.181902 124.03936 0.072936 130.065063 0.189708 131.068649 0.032806 132.044342 0.424889 132.052277 0.041556 132.080826 0.672621 132.088638 0.072985 140.049286 0.053894 142.065125 0.607791 142.073395 0.062375 144.080658 0.045689 145.052322 0.031582 154.064896 0.032833 158.059921 0.124067 160.075684 1.0 160.084335 0.102718 172.075653 0.033589 173.107086 0.026552 187.086548 0.046535 201.101974 0.091883 213.102295 0.098711 237.101837 0.036381 265.097198 0.074608 END IONS BEGIN IONS TITLE=CCMSLIB00012474940 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Undulifoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1CC[C@H]2[C@H]3[C@@H]1C4=C([C@@]2(COCC3)C(=O)OC)NC5=CC=CC=C54 INCHI=InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1 INCHIAUX=ITRBOGBMPGNZBO-AJRGADBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474940 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474940 SCANS=381 107.07283 0.031164 108.080574 0.031494 109.088333 0.043425 110.096336 0.030983 115.054222 0.026205 120.080757 0.094882 122.096497 0.110031 127.054245 0.11718 128.049423 0.066215 129.06958 0.02813 130.065048 0.174741 130.072617 0.030223 142.065109 0.082952 144.080643 0.047545 154.065186 1.0 154.073074 0.156064 154.094009 0.05019 165.069763 0.062019 166.06517 0.060576 167.073029 0.193036 167.082779 0.02934 168.080719 0.205175 168.088791 0.029198 170.060043 0.026974 179.072815 0.024946 180.08075 0.197194 180.089462 0.031652 181.088501 0.103043 182.059967 0.151377 182.095718 0.05412 186.090851 0.024999 191.072632 0.141021 192.080704 0.342561 192.0896 0.049736 193.088577 0.15866 194.059982 0.056403 194.096359 0.493003 194.105042 0.108604 194.128448 0.025313 204.080612 0.108224 205.088623 0.120982 206.096268 0.102411 207.104126 0.02983 208.075455 0.025851 208.111816 0.035946 214.085968 0.059777 217.088394 0.094056 218.096252 0.056177 220.075623 0.226339 220.085251 0.10544 220.111679 0.136844 222.127167 0.028962 224.106888 0.0264 232.112167 0.027538 252.10144 0.034582 END IONS BEGIN IONS TITLE=CCMSLIB00012474941 PEPMASS=433.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Usambarensine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12C[C@@](CC3=NC=CC4=C3NC5=C4C=CC=C5)([H])/C(CN1CCC6=C2NC7=C6C=CC=C7)=C\C INCHI=InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 INCHIAUX=VUMZOPMHFVDIMF-NLLHOBBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474941 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474941 SCANS=382 106.064651 0.02527 108.079956 0.279935 109.083282 0.042769 115.05365 0.038415 117.06823 0.081465 127.052887 0.047916 128.054886 0.027864 130.06488 0.029178 143.072113 0.102689 144.079956 1.0 144.186325 0.024644 145.08342 0.206687 154.063385 0.045583 158.095154 0.073102 181.075684 0.085442 182.082489 0.052401 206.088654 0.042589 207.098419 0.037676 219.095108 0.038171 220.099609 0.024881 221.106445 0.061147 222.12149 0.050656 231.090195 0.033521 232.097794 0.095938 233.103638 0.065739 234.119598 0.035919 247.12149 0.190975 248.125977 0.074691 249.136414 0.046415 251.15303 0.254771 252.156677 0.108732 END IONS BEGIN IONS TITLE=CCMSLIB00012474942 PEPMASS=451.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Usambarine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12C[C@@](C[C@]3([H])N(C)CCC4=C3NC5=C4C=CC=C5)([H])[C@@H](C=C)CN1CCC6=C2NC7=C6C=CC=C7 INCHI=InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1 INCHIAUX=JICXOAIUPFUZPK-DXBSEXLMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474942 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474942 SCANS=383 106.069397 0.041967 108.08522 0.053107 115.058281 0.05334 117.070732 0.092729 118.069839 0.057655 120.084358 0.032554 122.099709 0.029382 127.05748 0.04685 128.062714 0.058718 129.072784 0.086892 130.069504 0.179098 131.07486 0.054695 132.083969 0.043052 134.099854 0.044422 143.077362 0.14547 144.084702 1.0 144.190277 0.054005 145.088196 0.18767 154.069199 0.045911 155.076599 0.050148 156.084702 0.165124 157.088806 0.061017 158.099747 0.150172 159.103241 0.03602 167.077103 0.08321 168.08374 0.125675 169.084885 0.079295 170.099335 0.090214 171.099823 0.046797 180.084656 0.071231 181.088531 0.062033 182.094238 0.088324 183.097672 0.053912 185.111633 0.050636 193.091568 0.029287 194.09935 0.053835 195.101303 0.041857 196.110275 0.042393 197.111664 0.040325 204.085098 0.024662 205.091812 0.031475 206.095261 0.063186 207.099838 0.102443 208.110199 0.080492 209.114227 0.050146 211.126877 0.027059 218.098907 0.03309 219.102341 0.048136 220.110687 0.05561 221.111847 0.242947 222.123093 0.146498 223.12851 0.049405 232.109833 0.025293 233.114349 0.04517 234.124908 0.05917 235.128754 0.062832 236.13768 0.051645 247.127258 0.050871 248.136459 0.037855 249.142319 0.087161 250.147675 0.036004 251.157578 0.389042 252.16127 0.142364 261.14267 0.029723 263.15802 0.115289 264.161713 0.049651 265.173584 0.06701 266.176422 0.02961 277.173279 0.048596 278.175049 0.026099 408.246033 0.235137 409.249542 0.185054 420.245819 0.090769 421.248749 0.067885 451.286743 0.025305 452.291962 0.025219 END IONS BEGIN IONS TITLE=CCMSLIB00012474943 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vallesamine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C1CN(CC2=C3NC4=CC=CC=C24)CC[C@]/1([H])[C@@]3(C(OC)=O)CO INCHI=InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1 INCHIAUX=JZKSIYFJGCTTET-WBUQUAQWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474943 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474943 SCANS=384 103.055862 0.049611 105.071037 0.045157 106.065201 0.206404 106.072357 0.046815 107.073662 0.089074 108.081139 0.85235 108.088326 0.207382 108.097496 0.051697 108.105118 0.050129 109.088707 0.138259 109.095619 0.05059 110.097221 0.406522 110.103432 0.052223 115.054268 0.082475 117.056473 0.064943 118.065315 0.053339 120.081696 0.039695 122.09594 0.040908 122.101158 0.043815 123.105247 0.079309 124.111816 0.042224 126.091805 0.086995 127.055122 0.143881 127.061035 0.04304 128.049759 0.091965 128.054977 0.038883 128.061722 0.066479 128.064514 0.052694 129.070007 0.116111 130.065979 0.251073 130.073547 0.060141 131.073868 0.213535 132.080444 0.0991 142.065323 0.090261 143.072525 0.051726 144.081238 1.0 144.088943 0.216072 144.10051 0.045991 144.108994 0.041698 152.051376 0.03472 154.066116 0.517312 154.075226 0.115088 155.072327 0.10895 156.043716 0.040532 156.082153 0.120475 157.054535 0.041636 157.091095 0.042566 160.075928 0.042932 165.068359 0.077572 166.06546 0.04382 167.073471 0.341942 167.082733 0.114401 168.082199 0.103187 170.061157 0.092645 172.075729 0.142821 178.063995 0.04928 180.081085 0.37986 180.092133 0.067734 181.088623 0.117408 181.093781 0.053616 181.09845 0.034095 182.06105 0.070717 182.09848 0.063717 191.071579 0.03776 192.080399 0.193371 192.086411 0.064274 192.091248 0.059122 193.089325 0.19174 193.097244 0.037988 194.096817 0.281235 204.081863 0.149129 205.089111 0.114637 205.10257 0.037398 206.083572 0.074616 206.097565 0.385643 206.105087 0.105132 207.105469 0.52192 207.116043 0.088327 208.112701 0.144616 208.121338 0.054276 209.120026 0.043629 216.080154 0.041762 217.08847 0.057353 218.096054 0.089843 218.106613 0.039274 219.092331 0.10565 219.103485 0.10749 219.109055 0.055458 220.075058 0.067417 220.100128 0.102265 220.114197 0.054831 221.08667 0.045044 221.106918 0.187469 221.117737 0.043409 221.122681 0.055967 222.128311 0.207179 222.137192 0.034257 232.111862 0.037205 233.107513 0.044196 234.093216 0.06005 234.126068 0.056638 234.129929 0.04463 235.123764 0.083488 235.133484 0.041929 236.129761 0.04528 247.124008 0.045428 249.140778 0.066626 252.101227 0.078721 263.151855 0.035754 1165.401001 0.044703 END IONS BEGIN IONS TITLE=CCMSLIB00012474944 PEPMASS=277.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Valparicine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C1CN2[C@@]3([H])C[C@]/1([H])C(C4=NC5=CC=CC=C5[C@@]43CC2)=C INCHI=InChI=1S/C19H20N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h3-7,14,17H,2,8-11H2,1H3/b13-3-/t14-,17+,19-/m1/s1 INCHIAUX=KFXIUXCXSKTCNK-ZKHUDAJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474944 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474944 SCANS=385 103.054558 0.081371 105.069962 0.067328 106.065178 0.092803 107.072487 0.034592 108.081459 0.033387 115.054298 0.351448 115.061668 0.061283 116.049706 0.034705 117.057701 0.097099 117.070251 0.059776 118.064964 0.061926 120.081276 0.049468 127.054314 0.114837 128.050079 0.072008 128.062027 0.116718 129.069977 0.079849 130.065323 0.310671 130.072708 0.051325 131.073395 0.050017 139.054428 0.032832 140.049774 0.045456 141.070206 0.043191 142.065491 0.082923 143.073105 0.116062 144.081421 0.163393 151.054352 0.048424 152.049759 0.036696 152.062363 0.084234 153.069916 0.041474 154.065308 0.207464 154.074661 0.032598 155.073334 0.077426 156.080612 0.066142 165.06955 0.075396 166.065109 0.093715 167.073212 0.50356 167.082123 0.078498 168.068558 0.078407 168.080887 0.211309 168.089401 0.038324 169.07634 0.298687 169.085861 0.062721 171.091324 0.03789 176.061859 0.045796 177.070633 0.035891 178.064804 0.052561 178.077942 0.059604 179.072906 0.111163 179.08493 0.039021 180.081039 0.529706 180.089844 0.09171 181.076004 0.045313 181.088776 0.219347 181.098099 0.039277 182.084167 0.070061 182.096207 0.068438 183.09169 0.037822 190.065582 0.042359 191.07309 0.381179 191.082718 0.078515 192.081009 0.339384 192.090622 0.067908 193.088593 0.319406 193.097824 0.067924 194.096573 0.36415 194.105484 0.082825 195.091949 0.099458 195.102234 0.035111 202.07756 0.062499 203.073456 0.114097 203.084061 0.031715 204.08107 1.0 204.08992 0.186399 204.113174 0.045228 205.076035 0.07856 205.088562 0.262058 205.097778 0.04456 206.08403 0.315489 206.096405 0.420615 206.106323 0.08745 207.091858 0.185836 207.103806 0.11097 208.100464 0.04308 208.112137 0.076989 209.107468 0.03987 216.081039 0.159163 217.076096 0.054902 217.088898 0.685542 217.098907 0.11532 218.084 0.085735 218.096695 0.896605 218.106049 0.148827 218.130753 0.038795 219.091827 0.261747 219.103119 0.149158 219.114777 0.03324 220.100159 0.077198 220.112167 0.157408 221.107758 0.228032 221.117569 0.051406 228.080765 0.168965 229.08847 0.156782 229.098679 0.038186 230.096695 0.561346 230.106003 0.096705 231.091888 0.17672 231.103958 0.193749 231.114746 0.036415 232.099625 0.308555 232.111954 0.4626 232.122223 0.09022 232.135696 0.033441 233.107407 0.243975 233.119064 0.084819 234.128159 0.07363 235.123322 0.058273 242.096878 0.1409 243.104431 0.113201 244.112457 0.567158 244.122787 0.094182 245.10759 0.187081 245.119125 0.056396 246.115662 0.132468 246.126968 0.06012 247.123184 0.322829 247.133484 0.065555 258.128693 0.033302 261.138977 0.117013 END IONS BEGIN IONS TITLE=CCMSLIB00012474945 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vellosimine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@@H]2C[C@@](N1[C@H](C2(C=O)[H])C3)([H])C4=C3C5=C(N4)C=CC=C5 INCHI=InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1 INCHIAUX=MHASSCPGKAMILD-GJKVQYCKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474945 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474945 SCANS=386 102.047218 0.025425 103.054062 0.073233 104.054375 0.036423 106.064568 0.211378 107.072655 0.102126 108.080383 0.394098 109.082047 0.043052 110.095085 0.030884 115.053032 0.189277 116.056595 0.078297 117.05999 0.196001 118.065178 0.14116 119.071762 0.041737 120.07901 0.055341 121.052101 0.325053 122.056305 0.035671 122.095299 0.08313 127.053535 0.133298 128.058197 0.339018 129.066956 0.182142 130.064178 0.684465 131.069641 0.104153 132.07869 0.034518 134.058533 0.074939 136.074799 1.0 137.080231 0.243804 142.062744 0.030422 142.069809 0.02931 143.074387 0.311594 144.079514 0.408002 145.084869 0.093952 146.094727 0.123261 152.061295 0.056765 154.063843 0.232084 154.090942 0.055302 155.070999 0.196398 156.078705 0.222467 157.085175 0.120889 158.09639 0.16296 163.100739 0.02865 165.068542 0.044892 166.063934 0.032535 167.071381 0.293394 168.078644 0.272074 168.133957 0.026547 169.081711 0.087951 170.094757 0.292652 171.097214 0.063046 172.109711 0.057912 173.112839 0.028046 178.067108 0.040454 179.072113 0.04467 180.0793 0.249851 181.08374 0.084682 182.093628 0.061899 183.09201 0.032433 188.105255 0.140382 191.07164 0.089663 192.078476 0.096898 193.086502 0.076797 194.093506 0.113616 195.097305 0.047373 196.105103 0.032665 204.07872 0.153765 205.086243 0.104971 206.089539 0.137478 207.093262 0.114101 208.10141 0.091595 216.081055 0.038871 217.086929 0.103214 218.092941 0.066887 219.08905 0.046297 220.10759 0.101084 221.109985 0.05879 222.122147 0.034225 230.09024 0.036735 231.097961 0.040973 232.107376 0.028025 233.110352 0.0416 237.138229 0.132295 243.094772 0.037258 245.107025 0.038846 247.121719 0.025219 249.139297 0.02972 259.122162 0.030882 260.125031 0.033244 265.168335 0.445799 266.172455 0.077619 275.153656 0.024853 295.177704 0.030131 END IONS BEGIN IONS TITLE=CCMSLIB00012474946 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Venalstonine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=COC([C@@H]1C[C@@]2([C@@]34[H])C=CCN4CC[C@]53C6=CC=CC=C6N[C@]15CC2)=O INCHI=InChI=1S/C21H24N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-7,15,18,22H,8-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1 INCHIAUX=ZHVZVHMDHAWEBG-NWRWZVFGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474946 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474946 SCANS=387 103.054329 0.030785 105.069977 0.23614 115.054359 0.145592 117.070038 0.345353 117.077164 0.028004 118.077507 0.025206 119.085732 0.129414 120.081017 0.036049 127.054497 0.048679 129.069962 0.025649 130.065353 0.10626 132.081024 0.086616 134.096527 0.02666 142.065338 0.086061 143.073212 0.09009 144.081131 0.600343 144.096939 0.031893 144.109131 0.02546 145.065063 0.056946 156.080963 0.050813 158.08403 0.036177 159.091736 0.096645 167.0728 0.031502 168.080933 0.039124 169.076248 0.056751 180.080902 0.038518 183.091705 0.03485 194.096832 0.035667 196.075668 0.030298 204.080856 0.066769 205.088623 0.046942 206.096497 0.053651 217.088913 0.062807 218.096634 0.090223 219.104385 0.05226 220.112244 0.198755 221.08374 0.035423 230.096619 0.085847 231.104477 0.088791 232.112152 0.053457 233.083527 0.029988 234.091537 0.064333 234.127899 0.033891 244.112228 0.089726 245.120041 0.080406 246.091415 0.044717 246.128006 0.111693 249.138718 0.090805 258.091431 0.036968 258.127899 0.045095 260.1073 0.061083 260.144012 1.0 260.181091 0.047885 262.122589 0.046232 272.106964 0.033342 273.114655 0.026836 276.138611 0.10479 286.122864 0.037203 288.13855 0.053364 318.149139 0.040283 320.164856 0.183908 END IONS BEGIN IONS TITLE=CCMSLIB00012474947 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Venecurine [M]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC1(O)OCC2C3CC4c5[nH]c6ccccc6c5CC2[N+]4(C)CC13 INCHI=InChI=1S/C20H25N2O2/c1-20(23)15-9-22(2)17-8-13-11-5-3-4-6-16(11)21-19(13)18(22)7-12(15)14(17)10-24-20/h3-6,12,14-15,17-18,21,23H,7-10H2,1-2H3/q+1 INCHIAUX=IUWWDZMOTFHSLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474947 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474947 SCANS=388 103.054153 0.027787 105.069824 0.030667 106.065063 0.045678 107.072937 0.265142 107.08004 0.034342 108.080666 0.975289 108.087654 0.108276 108.104988 0.027247 110.096359 0.192744 110.103378 0.026248 115.054176 0.032436 117.057182 0.065179 117.069626 0.06022 118.064888 0.072942 119.072922 0.031568 120.080772 0.266322 120.087898 0.035016 121.088562 0.175296 121.09594 0.026001 122.096329 0.434841 122.103539 0.052067 124.075432 0.039677 127.05407 0.033842 128.061661 0.037564 129.06987 0.10227 130.065048 0.239663 130.072739 0.032694 131.072998 0.103769 132.08078 0.139186 134.096466 0.900944 134.103775 0.087282 134.123383 0.037096 138.091385 0.036018 143.07283 0.107326 144.080826 1.0 144.088943 0.13393 144.108734 0.041033 150.091354 0.175752 152.107132 0.035715 154.065079 0.080242 155.073074 0.067312 156.080719 0.175878 158.096313 0.082014 164.106827 0.038326 167.072876 0.218521 167.082092 0.031847 168.080704 0.261317 168.089401 0.030456 168.10199 0.1383 176.106888 0.030186 180.080643 0.252376 180.089386 0.035618 181.088593 0.136488 182.096497 0.138633 183.09166 0.037611 184.112152 0.035968 192.080505 0.034039 193.088593 0.128162 194.096451 0.22147 194.10582 0.029175 196.111862 0.15556 204.08075 0.053113 205.088699 0.053657 206.096146 0.104751 207.104324 0.054233 208.111771 0.115305 209.107254 0.035349 211.12294 0.03698 217.088013 0.025256 218.096268 0.070652 219.103851 0.08809 220.112106 0.041015 222.127487 0.062309 223.123276 0.035231 232.111938 0.027062 234.127487 0.049142 235.122864 0.050997 237.138458 0.028349 249.138611 0.048463 263.154297 0.057206 265.16983 0.062893 291.148712 0.040958 END IONS BEGIN IONS TITLE=CCMSLIB00012474948 PEPMASS=691.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Villalstonidine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@H]2CC(C3=CC=CC=C3N4C)=C4[C@H]1C[C@@]5([H])[C@]([C@](C)(O6)OC[C@]52[H])([H])C[C@]78[C@@]6([C@@](C[C@@]9([H])/C(C%10)=C\C)([H])N%10CC8)N([C@@](CO)9C(OC)=O)C%11=CC=CC=C%117 INCHI=InChI=1S/C42H50N4O5/c1-6-24-21-45-16-15-40-20-31-26-17-35-37-27(25-11-7-9-13-32(25)44(37)4)18-34(43(35)3)28(26)22-50-39(31,2)51-42(40)36(45)19-30(24)41(23-47,38(48)49-5)46(42)33-14-10-8-12-29(33)40/h6-14,26,28,30-31,34-36,47H,15-23H2,1-5H3/b24-6-/t26-,28-,30+,31+,34-,35-,36+,39+,40+,41?,42+/m1/s1 INCHIAUX=OQNCJYKKNNGSMH-KNRHFPNESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474948 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474948 SCANS=389 105.070305 0.063402 106.06282 0.043802 109.064529 0.449614 109.071922 0.05279 109.074646 0.032614 122.095795 0.100462 126.093216 0.03527 132.081131 0.047428 134.1008 0.050102 144.080582 0.098964 148.110428 0.034674 150.092667 0.067388 158.094559 0.09665 158.101837 0.044436 168.101624 0.16698 182.097717 0.05901 183.06868 0.042063 184.114761 0.037519 194.095657 0.066149 194.118332 0.07119 194.126831 0.034446 197.104431 0.096919 197.109818 0.115411 199.123611 0.21759 199.134277 0.043298 210.088791 0.033665 211.124512 0.188713 211.133133 0.045249 212.129776 0.077908 220.111313 0.031936 223.12291 0.165986 223.129532 0.081793 223.136063 0.033099 228.101028 0.029914 232.110718 0.069068 236.105606 0.050016 238.123199 0.039241 247.134903 0.031623 248.139557 0.035717 249.139648 0.095338 251.121826 0.029928 251.150772 0.041203 251.156982 0.107905 251.163681 0.037838 253.170288 0.062963 260.103516 0.048998 264.140717 0.041452 272.143341 0.052556 275.154846 0.035095 278.151947 0.125704 278.163788 0.043326 278.176544 0.029812 280.110138 0.05055 292.174774 0.030115 303.189545 0.044359 309.194855 0.032925 319.18042 0.032898 321.196014 1.0 321.227905 0.037241 321.236725 0.045409 323.201538 0.036479 324.15509 0.030719 339.206451 0.144675 339.219971 0.070487 351.166748 0.038271 353.1875 0.064804 354.167328 0.043265 393.21701 0.033485 445.249359 0.036047 613.367432 0.033753 626.333008 0.035254 631.360901 0.068736 658.750061 0.032009 661.372009 0.147461 661.379822 0.074889 673.375488 0.417819 673.391846 0.163355 673.418091 0.032302 691.384827 0.644144 691.414185 0.067575 691.433594 0.040288 END IONS BEGIN IONS TITLE=CCMSLIB00012474949 PEPMASS=661.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Villalstonine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H](C2C(OC)=O)C[C@H]3[C@@]4(O5)N2C6=CC=CC=C6[C@@]4(CC7[C@]5(C)OCC8C7CC9C%10=C(C(C=CC=C%11)=C%11N%10C)CC8N9C)CCN3C\1 INCHI=InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26?,28?,30?,33?,34?,35-,37-,39+,40-,41-/m0/s1 INCHIAUX=XXNYZYBYNFRERU-UILZBOIPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474949 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474949 SCANS=390 108.077988 0.058336 109.061523 0.375899 111.076546 0.034783 122.093208 0.049487 124.072601 0.088422 132.07692 0.047861 134.091537 0.057411 138.088013 0.030905 143.067993 0.029684 144.07666 0.239698 145.08168 0.050293 146.090561 0.02911 150.088654 0.037515 156.074051 0.039199 157.082962 0.029998 158.091965 0.362388 159.095718 0.062098 167.069183 0.071489 168.078369 0.070813 168.093567 0.05823 169.085419 0.043114 170.092911 0.09949 171.09465 0.029107 172.106522 0.0441 176.101135 0.058045 181.084671 0.085717 182.092072 0.259446 183.092743 0.107633 184.107071 0.128739 185.103195 0.025522 193.081573 0.028623 194.095306 0.178603 195.095673 0.066736 196.103897 0.076581 197.102997 0.459787 198.108643 0.088919 199.119125 0.341986 200.120148 0.051948 206.090302 0.034449 208.107208 0.130136 209.111572 0.054033 210.121185 0.065034 211.118134 0.184189 212.125885 0.089548 218.093491 0.026875 219.100876 0.035696 220.107468 0.120697 221.111832 0.061673 222.122009 0.060452 223.119064 0.248422 224.121124 0.05691 225.133942 0.035257 228.100266 0.058798 231.100586 0.030928 232.108765 0.059039 233.110123 0.040813 234.119064 0.065945 235.123703 0.064372 236.128555 0.067632 237.132996 0.051991 238.117935 0.037563 246.121994 0.050499 247.126404 0.058508 248.132965 0.068909 249.131927 0.075338 250.133713 0.035993 251.148407 0.094184 252.141602 0.034225 261.133942 0.037573 263.148651 0.060551 264.135071 0.065781 275.150299 0.040917 277.163818 0.031762 278.155518 0.065361 290.153351 0.05071 295.140625 0.026249 321.192352 0.626299 321.34848 0.026574 322.196259 0.144292 323.179901 0.05584 335.171417 0.060477 339.20578 0.079318 643.364075 0.100785 644.367371 0.044623 645.362793 0.025137 659.355835 0.030141 661.376038 1.0 662.378479 0.473502 663.381409 0.11668 664.380005 0.024804 END IONS BEGIN IONS TITLE=CCMSLIB00012474951 PEPMASS=811.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vinblastine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@@]1(CC)C[C@@](C[N@@](CC2)C1)([H])C[C@@](C3=C(OC)C=C(N(C)C4[C@@]56[C@]7([H])[C@](C=CCN7CC6)(CC)[C@@H](OC(C)=O)[C@]4(O)C(OC)=O)C5=C3)(C(OC)=O)C8=C2C9=CC=CC=C9N8 INCHI=InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38?,39+,42-,43+,44+,45-,46-/m0/s1 INCHIAUX=JXLYSJRDGCGARV-FTZBXFTGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474951 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474951 SCANS=392 100.075691 0.031444 103.052925 0.03438 105.068161 0.06816 106.065224 0.076785 107.076599 0.114627 108.079865 0.163666 109.095619 0.042084 110.095787 0.289738 115.051369 0.047001 117.065331 0.0907 119.037399 0.051835 120.08091 0.037002 121.06562 0.091944 121.085632 0.029881 122.095749 0.401843 124.111748 0.403956 126.125893 0.058283 127.053703 0.025489 128.060226 0.030106 128.104477 0.040687 129.068207 0.03157 130.063995 0.152826 133.05899 0.025645 133.064209 0.046744 134.058258 0.035886 134.095383 0.08909 135.087219 0.032873 135.102539 0.052235 136.111557 0.256528 138.090973 0.027853 138.127304 0.166898 140.107178 0.229354 142.063278 0.040335 143.073105 0.062189 144.080704 1.0 145.082657 0.061512 146.095963 0.041533 148.111038 0.046904 154.064301 0.103913 154.121902 0.214913 156.079819 0.146408 156.137466 0.0986 157.087387 0.068016 158.095566 0.104468 160.073883 0.026089 162.091217 0.083103 164.106003 0.168582 166.122055 0.038602 167.070084 0.113206 168.080032 0.153312 169.079163 0.16718 170.094543 0.148184 171.098709 0.066228 172.07431 0.047985 172.110596 0.096583 173.084305 0.050531 174.092728 0.175096 176.105713 0.039103 180.079651 0.06517 181.084503 0.034517 182.092331 0.099733 183.096176 0.051606 184.099411 0.04088 185.109421 0.026014 186.089996 0.062373 187.098221 0.069009 188.10701 0.253168 189.109772 0.033545 190.120331 0.026218 194.100342 0.117565 195.09816 0.036331 196.100769 0.044262 197.104523 0.03268 198.092224 0.052561 199.1008 0.034822 200.10614 0.218329 201.111679 0.052894 202.121338 0.214577 206.090027 0.025105 206.116135 0.027407 209.106354 0.065014 210.113083 0.042742 212.111694 0.112677 213.109619 0.030795 214.120865 0.210681 215.123764 0.02974 216.133331 0.030153 221.10878 0.036158 222.111938 0.101726 223.117126 0.043633 224.128159 0.882138 225.138657 0.677212 226.139236 0.116478 228.103348 0.078723 230.114853 0.026749 235.119705 0.05121 236.133255 0.03554 237.127335 0.03673 238.131958 0.055634 240.116394 0.043586 242.115997 0.027393 246.113358 0.046625 247.122864 0.035312 248.123291 0.036885 249.133194 0.051889 250.120972 0.045391 251.150436 0.037502 252.137787 0.052448 254.112228 0.031452 258.11261 0.083389 260.128265 0.103569 261.136383 0.026376 262.142029 0.038534 263.150024 0.088661 264.137604 0.027444 265.166534 0.076988 266.138397 0.037366 270.112915 0.035855 272.128357 0.092379 273.137054 0.026294 275.146393 0.031051 277.165497 0.079497 278.151306 0.03285 279.143707 0.030671 281.162476 0.101396 282.125641 0.035895 283.176392 0.04407 284.130035 0.063551 289.138123 0.027244 290.14325 0.02701 291.147552 0.034846 293.166199 0.024811 295.178802 0.134378 296.128235 0.033642 297.135376 0.049864 298.14502 0.032195 300.129547 0.033524 303.14743 0.030721 304.158508 0.036255 305.165588 0.092561 306.16803 0.027306 309.139923 0.030294 310.145172 0.060116 311.14621 0.031927 312.134552 0.034558 313.137268 0.052076 314.143524 0.028131 321.19632 0.053803 323.174042 0.083094 324.171448 0.024721 325.131409 0.036903 326.138916 0.036434 327.14447 0.058585 329.163086 0.074454 331.176453 0.025984 335.168793 0.0279 337.135193 0.02801 337.187683 0.08146 341.157776 0.068936 349.188141 0.060514 353.185791 0.250211 354.179474 0.030276 355.19696 0.141303 365.17276 0.027498 367.192444 0.036603 369.164368 0.037291 379.20108 0.037679 381.207886 0.051474 393.209839 0.029545 411.218719 0.024798 434.229858 0.025116 450.250977 0.026263 462.253906 0.066236 464.266815 0.057989 469.235107 0.036585 480.260681 0.079908 482.277618 0.054135 490.252197 0.0528 492.267548 0.027715 508.253693 0.058658 510.276062 0.054919 522.275269 0.213237 523.278625 0.028386 524.288574 0.146941 540.284546 0.119949 542.301086 0.341667 543.301575 0.039178 649.374634 0.047544 673.37146 0.027754 691.385315 0.047244 719.377991 0.05051 733.397644 0.081497 751.403992 0.26121 752.414673 0.028676 793.41803 0.08302 810.412537 0.087521 811.426819 0.551673 812.4328 0.055302 END IONS BEGIN IONS TITLE=CCMSLIB00012474952 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincadifformine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]1([C@@]23[H])CCCN3CC[C@]42C5=CC=CC=C5NC4=C(C(OC)=O)C1 INCHI=InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1 INCHIAUX=GIGFIWJRTMBSRP-ACRUOGEOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474952 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474952 SCANS=393 108.080856 0.10012 109.088486 0.151107 109.095337 0.027301 110.096558 0.325163 110.103302 0.054265 115.054276 0.032044 122.096642 0.129923 124.112206 1.0 124.119484 0.112525 124.137741 0.052817 129.069656 0.037764 130.065155 0.079079 136.112289 0.032286 138.127899 0.34883 138.135437 0.061005 141.069885 0.036215 142.065262 0.047025 143.073059 0.034812 144.080902 0.08007 154.065216 0.086701 155.073151 0.036632 156.080933 0.080323 157.088791 0.037216 167.073074 0.254404 167.081223 0.043376 168.081055 0.373264 168.089371 0.063053 169.088074 0.028024 170.096497 0.110792 170.104477 0.036758 180.080719 0.101021 181.08873 0.07532 182.096237 0.145689 182.104614 0.027845 193.088608 0.05987 194.09668 0.168599 194.105408 0.028 195.103546 0.055708 196.076187 0.029621 196.111542 0.027129 205.088669 0.052088 206.096161 0.078688 207.104095 0.148906 208.112122 0.111992 209.119705 0.043016 210.091232 0.038386 210.127563 0.033691 218.096222 0.036255 220.112289 0.103404 220.121994 0.026277 221.107437 0.063461 221.11911 0.058931 222.115692 0.03248 222.127502 0.134338 222.137711 0.025746 232.112167 0.039625 233.119553 0.030191 234.127945 0.038384 235.099213 0.027267 235.122925 0.068769 236.143433 0.07441 237.138672 0.034373 246.127655 0.032468 248.106903 0.026298 248.143311 0.026233 249.114395 0.039233 249.138702 0.120454 249.148407 0.026815 250.12236 0.049805 250.15863 0.032921 251.154327 0.025846 277.13382 0.050752 279.185303 0.044477 307.180573 0.099869 307.191986 0.025309 END IONS BEGIN IONS TITLE=CCMSLIB00012474953 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincamajine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C1[C@@H]2C[C@@]3([H])[C@@]4([H])N(C)C5=CC=CC=C5C4([C@@H]6O)C[C@@H](C26C(OC)=O)N3C\1 INCHI=InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1 INCHIAUX=DOUQNGAJTIRQPP-NPWUBBBWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474953 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474953 SCANS=394 105.068436 0.028087 106.064796 0.083991 107.070847 0.031809 108.079842 0.110552 115.053566 0.072952 117.060959 0.062661 118.064629 0.040539 120.080284 0.026121 128.057327 0.032436 129.067261 0.025516 130.065094 0.070564 131.072266 0.071641 132.079376 0.063091 134.059982 0.024612 136.074768 0.062748 142.065765 0.038968 143.072647 0.114266 144.080032 0.258503 145.08432 0.047326 146.09436 0.031677 151.06221 0.092518 152.066376 0.045213 154.065475 0.026446 156.079575 0.051325 157.087479 0.101518 158.095322 0.186087 159.098434 0.026156 164.069885 0.065688 166.085022 0.214319 167.073822 0.20664 168.078125 0.092693 169.084457 0.033493 170.095596 0.063517 171.09967 0.030852 172.107071 0.032801 174.091431 0.03295 180.080551 0.047122 181.087067 0.061308 182.095718 0.355574 183.095459 0.108927 184.108932 0.051331 194.095886 0.04056 195.092621 0.065119 196.099655 0.044458 218.094208 0.029509 219.097504 0.025217 220.1073 0.028146 231.102005 0.037279 232.108459 0.036881 233.108643 0.041073 246.123505 0.028732 247.12352 0.03045 248.129547 0.033813 263.152679 0.049055 308.150818 0.029611 333.159698 0.146668 334.162354 0.036066 367.201324 1.0 368.204315 0.241962 369.206055 0.028389 END IONS BEGIN IONS TITLE=CCMSLIB00012474954 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincamedine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1C2=CC=CC=C2[C@]3(C(OC(C)=O)[C@]45C(OC)=O)C[C@@H]4N6[C@](C[C@H]5/C(C6)=C\C)([H])[C@H]31 INCHI=InChI=1S/C24H28N2O4/c1-5-14-12-26-18-10-16(14)24(22(28)29-4)19(26)11-23(21(24)30-13(2)27)15-8-6-7-9-17(15)25(3)20(18)23/h5-9,16,18-21H,10-12H2,1-4H3/b14-5-/t16-,18-,19-,20+,21-,23+,24+/m0/s1 INCHIAUX=UBTOXVLVFCOIGT-CKGYGLLTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474954 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474954 SCANS=395 103.052124 0.268721 103.055847 0.76549 115.054932 0.435521 117.057358 0.363063 118.065681 0.192449 120.080063 0.252648 121.08828 0.205968 127.054985 0.351086 129.068832 0.328896 130.065201 0.337287 131.071121 0.295938 143.072937 0.612961 143.081436 0.314292 144.081116 0.837445 155.074463 0.306382 158.060211 0.405072 158.094742 0.418498 165.06723 0.270127 166.065659 0.51301 166.070801 0.295534 166.073853 0.193373 167.073074 0.776559 167.082214 0.250378 168.079987 0.317407 169.076492 0.405953 169.088715 0.354563 170.092178 0.419547 179.071701 0.231803 181.07724 0.214747 191.072067 0.30099 191.079529 0.25947 193.087387 0.285482 194.095734 0.351179 195.105331 0.300495 204.080414 0.453708 205.088882 0.353749 205.098206 0.217527 206.096924 0.403277 207.107086 0.272393 215.077042 0.228907 216.070572 0.276753 216.080658 0.55704 217.088165 0.426457 217.096573 0.21913 218.095322 1.0 218.103226 0.518742 220.11116 0.477974 220.118912 0.254732 229.07785 0.275703 229.087662 0.613404 231.090149 0.413744 231.107056 0.229137 232.097977 0.396324 232.105408 0.340618 232.111694 0.356609 233.107376 0.324548 238.083984 0.282843 241.088318 0.201102 242.081497 0.206806 242.092224 0.517742 242.097031 0.28262 242.105637 0.2145 243.091522 0.344153 245.104462 0.305692 246.113525 0.300755 247.120438 0.605256 256.112793 0.220401 256.1185 0.231702 257.105591 0.391383 260.129669 0.237682 261.136444 0.288913 743.216003 0.211952 924.598022 0.204173 END IONS BEGIN IONS TITLE=CCMSLIB00012474955 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@@]12C3=C4C5=C(N3[C@@](O)(C(OC)=O)C[C@]1(CC)CCCN2CC4)C=CC=C5 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=CCMSLIB00012474955 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474955 SCANS=396 103.054054 0.035126 105.069656 0.092185 107.085243 0.075776 108.080292 0.052784 110.096184 0.182368 112.112221 0.030061 115.054001 0.057832 117.057144 0.03891 117.069557 0.145288 118.064583 0.037976 120.081131 0.031648 121.064301 0.029534 122.059792 0.036601 122.096474 0.032068 123.080368 0.070493 124.075821 0.038851 124.111816 0.147544 127.054169 0.054632 128.04924 0.025301 129.069305 0.054495 130.06485 0.091765 132.080475 0.030329 134.095886 0.163734 135.080292 0.040292 143.073181 0.140241 144.080612 1.0 144.08876 0.161165 144.108353 0.036772 152.10672 0.176215 152.11409 0.027941 155.072327 0.026583 156.080673 0.075149 157.088699 0.037324 158.095871 0.053381 162.091049 0.031413 165.069641 0.028342 167.072662 0.063099 168.080917 0.095729 170.059402 0.034613 170.095947 0.052631 171.090866 0.024747 179.084961 0.02719 180.080368 0.13329 181.088211 0.069478 182.095963 0.085212 191.07309 0.063599 192.080032 0.045866 193.08815 0.12693 193.099792 0.041395 194.095856 0.102771 195.104263 0.072811 196.112 0.045248 204.080521 0.174128 204.090439 0.031958 205.088165 0.148988 206.096252 0.225011 206.105164 0.030404 207.103958 0.104113 207.116196 0.0314 208.111755 0.237304 208.120972 0.03315 209.120117 0.061994 210.126541 0.072371 217.088531 0.056595 218.096024 0.182648 219.103897 0.168323 219.113846 0.027974 220.111664 0.257341 220.12236 0.036847 221.119431 0.089825 222.127136 0.196921 223.122757 0.033296 224.142761 0.037616 231.103592 0.04043 232.111649 0.119677 233.119522 0.046328 234.12738 0.277663 234.137115 0.072415 237.077911 0.02929 237.137436 0.053058 238.085388 0.086687 239.093781 0.115335 247.123489 0.04846 248.142914 0.079112 249.138504 0.050508 250.08577 0.118698 250.15863 0.040746 251.094086 0.136743 251.103851 0.028687 252.101395 0.17285 252.112671 0.02964 253.10939 0.107332 264.101654 0.513551 264.111969 0.086265 265.109344 0.382966 265.120148 0.064981 266.117157 0.325223 266.129211 0.056436 267.124969 0.159708 267.135925 0.034404 268.133179 0.07418 276.101532 0.041631 277.169708 0.041452 278.11731 0.293436 278.128143 0.052834 279.125183 0.234069 279.135437 0.046821 280.132996 0.459146 280.143219 0.081966 290.116577 0.116949 292.132935 0.22825 292.144257 0.037601 294.148376 0.228418 294.161713 0.031996 307.143524 0.138275 308.163635 0.058275 END IONS BEGIN IONS TITLE=CCMSLIB00012474957 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincanidine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C([C@@H](C(C=O)=C1N2)C[C@@H]34)/CN4CC[C@@]31C5=C2C(O)=CC=C5 INCHI=InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2-/t12-,16-,19+/m0/s1 INCHIAUX=JDOFCMASVRMYJU-JYTRXFNOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474957 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474957 SCANS=398 103.053749 0.099379 104.048683 0.035608 105.056465 0.043492 105.069298 0.116707 106.064919 0.056274 108.08049 0.027037 115.053909 0.190372 115.060883 0.039718 116.048683 0.064705 117.056709 0.134785 117.06945 0.059637 118.064445 0.150666 118.071541 0.030412 119.072876 0.032908 127.053322 0.144712 127.061111 0.025906 128.04892 0.067502 128.061249 0.089113 129.069748 0.108375 130.064743 0.16385 130.072586 0.030188 131.04837 0.070844 131.072693 0.071697 132.080017 0.076736 133.05191 0.134608 133.059906 0.030533 133.063965 0.031736 134.059692 0.039056 139.053802 0.110211 140.049133 0.055192 141.055923 0.02694 141.06958 0.053842 142.064743 0.158906 142.072449 0.028125 143.072052 0.048656 144.043655 0.029455 144.08049 0.060963 145.051239 0.026736 145.064026 0.035555 146.05954 0.559706 146.067032 0.108798 146.077545 0.03058 146.086472 0.025074 146.095306 0.025559 147.067337 0.120301 147.075653 0.035342 151.052704 0.053088 152.048523 0.034924 152.060867 0.061913 153.069092 0.061699 154.064545 0.410545 154.072968 0.088927 155.072144 0.115429 155.078964 0.030975 156.066422 0.026422 156.080246 0.117683 157.075089 0.034404 157.086838 0.031706 158.059402 0.066 159.055573 0.028848 159.067093 0.255866 159.076141 0.041511 160.074982 0.304721 160.084244 0.056903 165.069458 0.115039 165.075775 0.029653 166.064682 0.524213 166.073669 0.11538 166.085556 0.034818 167.072021 0.278346 167.081741 0.072249 168.080231 0.2332 168.088394 0.051779 169.075394 0.057545 169.087341 0.042954 170.059479 0.310637 170.068359 0.057245 170.082596 0.056251 170.090271 0.031007 171.054565 0.076832 171.067017 0.157747 171.074615 0.037212 172.062485 0.176272 172.07428 0.139374 172.082596 0.033327 173.082733 0.03433 174.090637 0.093913 177.068878 0.024699 178.064423 0.089007 178.076584 0.08333 179.072144 0.058876 179.084274 0.055632 180.080231 0.358826 180.088837 0.065477 181.064102 0.034239 181.087769 0.07289 182.059875 0.104044 182.09549 0.05587 183.067322 0.614689 183.075729 0.137777 183.090729 0.051309 183.099823 0.042723 184.07518 0.503156 184.084015 0.106424 184.097 0.032238 184.106522 0.03038 185.069977 0.242559 185.079361 0.075857 186.054214 0.063261 186.090378 0.026063 187.086288 0.099528 189.069641 0.046019 190.064209 0.064297 190.075806 0.031597 191.072189 0.166388 191.082474 0.056877 192.080414 0.28297 192.090012 0.049297 193.087631 0.104782 193.098022 0.030861 194.059357 0.034548 194.070709 0.025458 194.095474 0.370138 194.105637 0.033789 195.066559 0.030355 195.103409 0.041496 196.075073 1.0 196.107819 0.028118 197.082947 0.288171 197.091263 0.068054 198.089874 0.084162 199.061966 0.155655 199.072525 0.030244 199.085541 0.062995 199.095505 0.029955 202.076584 0.031189 203.072189 0.060102 203.083786 0.027526 204.080002 0.53401 204.091156 0.086061 205.087906 0.142537 205.097809 0.031607 206.095795 0.157408 207.067429 0.154556 207.07724 0.034477 207.089828 0.042933 207.101837 0.036288 208.074921 0.30486 208.084778 0.060744 208.111023 0.049427 209.082703 0.294024 209.092987 0.078722 209.106339 0.036899 210.090256 0.38926 210.099808 0.072237 211.085571 0.113179 212.069504 0.034527 212.106339 0.062044 215.079773 0.02515 216.0802 0.090827 217.087585 0.146805 217.097672 0.036217 218.09584 0.124768 218.105286 0.028125 219.090378 0.040565 219.103134 0.048306 220.074799 0.625834 220.084564 0.106967 220.098251 0.036027 220.11084 0.057987 221.082779 0.265013 221.093445 0.066723 221.108292 0.026212 222.090408 0.519336 222.100067 0.112883 222.113174 0.032803 222.125809 0.026685 223.085846 0.156873 223.098404 0.353781 223.107925 0.061652 223.121674 0.028928 224.070602 0.041095 224.105682 0.103199 225.078186 0.024618 228.079636 0.026111 230.095276 0.070018 231.102829 0.024934 232.0737 0.036217 233.083099 0.297313 233.105652 0.036441 234.090561 0.312087 234.099731 0.066567 235.086166 0.123767 235.097763 0.087461 236.069702 0.100353 236.093872 0.063379 236.106125 0.193181 236.116074 0.045483 237.077347 0.036096 237.101456 0.122363 237.112183 0.054613 238.085251 0.037774 238.121094 0.038547 246.090866 0.171874 247.098145 0.084849 248.105911 0.155571 248.118317 0.024599 249.101562 0.103976 250.085938 0.065783 250.121323 0.030191 251.117004 0.105467 251.127045 0.033693 258.090515 0.029128 260.106934 0.031446 261.102264 0.070831 262.12146 0.035572 263.117157 0.033125 265.132843 0.044629 275.116852 0.048748 END IONS BEGIN IONS TITLE=CCMSLIB00012474958 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=CC[C@@]12CCCN3[C@]1([H])C4=C(C5=C(C=C(OC)C=C5)N4[C@](C(OC)=O)(O)C2)CC3 INCHI=InChI=1S/C22H28N2O4/c1-4-21-9-5-10-23-11-8-16-15-7-6-14(27-2)12-17(15)24(18(16)19(21)23)22(26,13-21)20(25)28-3/h6-7,12,19,26H,4-5,8-11,13H2,1-3H3/t19-,21+,22+/m1/s1 INCHIAUX=QMSXPSURJTUZMP-HJNYFJLDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474958 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474958 SCANS=399 105.069939 0.068855 107.085449 0.053991 108.080696 0.050029 110.09639 0.143047 112.112129 0.045433 115.053963 0.02534 117.069946 0.049457 121.064812 0.074123 122.060043 0.054631 122.096672 0.047984 123.080482 0.046203 124.075676 0.035775 124.112198 0.101393 130.06514 0.048641 131.073013 0.207375 132.080551 0.040805 133.06456 0.037664 134.096512 0.10927 135.080444 0.038687 136.075775 0.058913 142.065094 0.032373 143.072952 0.134246 144.080841 0.030527 146.060242 0.052303 146.096375 0.034713 147.06778 0.026594 147.080292 0.026051 148.075607 0.031055 150.091339 0.024939 152.107101 0.162619 159.067993 0.306803 159.077637 0.042077 160.075699 0.094014 160.111954 0.044188 161.083649 0.080326 162.091324 0.056276 172.075531 0.068266 173.083603 0.069373 174.091476 0.888234 174.100098 0.083281 174.122162 0.026563 181.088364 0.024713 184.075684 0.038477 185.083511 0.035739 186.09137 0.103395 187.099258 0.105969 188.106873 0.056793 194.096695 0.027133 195.104462 0.036295 196.075867 0.059378 197.083405 0.053573 198.091385 0.080235 199.099152 0.036229 200.070511 0.026332 200.107086 0.06849 202.122589 0.0571 206.09613 0.030914 207.104095 0.038403 208.112045 0.028013 209.083389 0.03756 209.119812 0.040273 210.091339 0.114114 211.099167 0.101176 211.110764 0.036151 212.106995 0.074066 213.114899 0.02684 214.086411 0.039334 214.12265 0.024908 220.076355 0.033048 221.083801 0.036971 221.119797 0.030214 222.091049 0.058818 223.099197 0.098654 223.110657 0.025641 224.106964 0.16039 224.11702 0.024914 225.114868 0.060724 226.122498 0.064962 227.094208 0.025925 228.138306 0.043777 234.091339 0.078799 235.099136 0.096842 236.107071 0.162355 237.114761 0.093682 237.12561 0.025391 238.086227 0.026251 238.122726 0.357408 238.133179 0.036738 239.094147 0.026225 239.118011 0.059733 240.102097 0.029435 240.138443 0.08751 247.098831 0.026675 248.106842 0.070724 249.1147 0.082182 250.122543 0.1745 251.129913 0.060021 252.102112 0.066148 252.138412 0.16402 253.109589 0.035485 254.081345 0.176552 254.153915 0.095786 262.12262 0.055396 263.118011 0.036999 263.129974 0.032367 264.138184 0.16247 266.081146 0.048571 266.117676 0.075807 266.153992 0.034485 267.088959 0.098918 267.125458 0.136371 267.149384 0.02836 268.096954 0.273232 269.104614 0.113727 277.13324 0.057204 278.117432 0.046712 278.141174 0.027392 278.153931 0.047293 279.125397 0.025971 279.149414 0.042344 280.096954 0.61207 280.107086 0.063576 280.133148 0.036472 280.16983 0.029675 281.1409 0.029524 282.11264 1.0 282.123291 0.086833 282.151367 0.03307 292.132935 0.034852 294.112701 0.750425 294.123566 0.08174 294.151306 0.034613 295.12027 0.428386 295.132172 0.043879 296.128082 0.256207 296.139557 0.037226 297.135712 0.154064 297.147003 0.028051 298.143951 0.112494 306.112427 0.096757 308.128235 0.281463 308.139496 0.035615 309.135742 0.170662 309.147858 0.029155 310.143951 0.411085 310.155426 0.056721 320.128174 0.033332 322.143738 0.113229 323.139282 0.201373 323.150238 0.061946 324.159454 0.126555 337.154633 0.075103 338.162811 0.057542 338.174377 0.040232 END IONS BEGIN IONS TITLE=CCMSLIB00012474959 PEPMASS=369.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C/C=C([C@@H]([C@H]1C(OC)=O)CC[C@@]23N4C)/C[N@@]3CC[C@@]21C5=C4C=CC(OC)=C5 INCHI=InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5-/t16-,19-,21-,22-/m0/s1 INCHIAUX=LEWDAIUYDSBFND-FEPZMWHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474959 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474959 SCANS=400 108.080322 0.396016 117.056023 0.403927 155.062851 0.323882 156.079132 0.504356 156.088745 0.306546 168.079514 0.310881 173.080734 0.342486 184.075195 0.519919 189.07756 0.343393 194.094788 0.354953 209.08197 1.0 209.09169 0.377778 210.091156 0.604709 212.072372 0.352836 212.110443 0.320207 214.048248 0.452676 214.057114 0.285092 214.088181 0.328138 224.110245 0.478394 227.076782 0.390786 234.128906 0.431537 237.115372 0.495565 240.139236 0.347426 252.10144 0.922082 263.091278 0.282363 264.099884 0.341182 265.145813 0.499733 646.730408 0.442221 END IONS BEGIN IONS TITLE=CCMSLIB00012474960 PEPMASS=499.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vincosamide [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12C[C@]3([C@H]([C@@H](OC=C3C(N1CCC4=C2NC5=CC=CC=C45)=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C)[H] INCHI=InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 INCHIAUX=LBRPLJCNRZUXLS-AZVRXDBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474960 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474960 SCANS=401 103.058121 424.104095 105.040833 99.510338 105.07193 68.424347 107.054825 170.246094 115.058311 255.388306 117.073036 532.059082 118.070267 1331.5 121.069824 779.495728 125.063156 60.99926 127.059753 267.687408 128.05899 525.721008 129.076706 71.132118 130.070679 494.931305 135.050018 64.742409 142.073563 66.911057 143.081833 665.772827 144.087463 12201.650391 144.194504 356.510101 144.229019 137.478302 144.296951 61.768688 145.0905 302.834503 149.067307 410.655914 151.0466 70.393921 153.060333 107.8806 154.07309 3289.634033 154.18129 84.945679 155.079422 353.717804 156.08049 545.482727 158.103149 125.582397 167.082443 183.893005 168.084656 360.250793 169.085464 367.343811 170.103836 2358.650879 171.099915 59782.96875 171.21521 614.492188 171.255157 63.141529 172.10318 2110.794922 172.180374 70.166122 176.077332 223.485596 180.082535 63.711578 182.098236 75.43969 184.107941 61.304668 185.115005 500.345886 194.099243 103.183998 196.082733 83.833183 197.109818 85.114693 199.093719 117.777397 206.099945 70.689873 207.097961 60.758369 213.111755 85.164711 225.113724 60.449348 235.097794 71.181953 237.115341 340.292389 238.111893 91.569641 239.126129 129.277405 251.122543 105.938103 263.097046 303.422302 265.108276 1054.911011 266.116791 85.157913 267.125549 13005.419922 267.268188 356.307007 267.315308 77.419731 268.129089 758.345703 291.166687 109.086403 301.148376 93.968361 309.178345 105.0485 319.158936 544.841309 337.170502 7316.961914 337.328949 175.901703 337.385101 108.952301 338.173218 398.489105 END IONS BEGIN IONS TITLE=CCMSLIB00012474961 PEPMASS=457.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vindoline [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CC[C@]12C=CCN3[C@H]1[C@]4(C(N(C)C5=C4C=CC(OC)=C5)[C@@](C(OC)=O)(O)[C@H]2OC(C)=O)CC3 INCHI=InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20?,21+,23+,24+,25-/m1/s1 INCHIAUX=CXBGOBGJHGGWIE-QTCOBXPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474961 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474961 SCANS=402 103.048592 54.702961 103.054802 98.467033 104.052139 102.275902 105.069916 128.038895 106.062302 117.848602 107.066658 45.748081 108.080505 246.098907 115.042915 92.629677 116.058777 56.793579 117.072899 103.906898 118.064819 75.898148 119.035919 1888.348022 119.079399 80.564659 119.136169 68.571426 119.164665 52.066669 120.07872 54.898548 121.063438 170.412003 121.088066 45.375 122.096336 654.714172 122.102203 184.441803 122.197121 39.336418 127.05265 63.001808 128.046799 80.360359 130.06601 146.737305 131.073624 116.705299 132.056274 100.298599 132.065659 38.833328 133.059677 649.902527 134.059525 511.051697 134.087341 279.173798 136.108871 124.442596 137.078018 39.7752 137.115768 58.148811 142.070404 63.364578 144.079788 616.19458 145.088913 1141.05603 145.173584 50.745098 146.05928 194.294601 147.077515 834.614014 148.091705 52.751511 148.106598 76.232018 150.093445 105.900902 152.104584 76.134407 155.074066 47.0994 156.080978 289.588715 157.087906 1368.95105 157.184418 42.185181 158.061264 614.181885 158.09285 371.911499 161.084427 628.959106 162.089996 692.734802 164.104462 54.741669 167.070511 84.434143 171.083679 76.459831 172.078445 336.848999 173.083221 5725.455078 173.180832 74.940971 173.195206 158.386902 173.245239 106.371002 173.293045 41.44643 173.334991 57.054211 174.091492 1510.473999 174.210693 42.880322 174.248688 44.824081 176.111771 53.03347 179.057526 623.714111 185.082016 59.23344 187.100311 183.642502 188.106964 40654.769531 188.230011 493.503113 188.269302 197.912796 188.30188 119.773399 188.33577 105.103401 188.393036 93.804863 188.459839 86.341743 188.543747 52.055561 188.637695 98.728073 188.710724 132.343796 188.88031 63.73164 188.961197 55.017132 189.183701 63.25885 190.09259 67.649117 190.239059 56.474319 192.070557 46.123489 193.077087 400.002502 194.080597 158.117599 197.081909 86.783501 198.087921 125.757599 199.08847 39.26136 200.105179 237.434494 202.108749 234.190506 207.090363 145.642899 208.110077 50.173611 212.103287 131.836197 213.083527 96.757584 213.106522 50.115391 214.086761 210.142502 215.114624 86.529266 216.100754 158.043106 218.078262 66.560539 222.107162 414.888306 226.078125 92.819267 227.099869 67.000664 228.099609 423.109009 230.118225 130.477005 232.098022 237.533295 240.090302 61.894501 248.124969 41.000599 249.121704 51.179729 250.105255 55.978119 251.120361 72.960564 252.104279 54.898079 253.136505 255.465195 254.137238 116.872398 256.099487 226.161407 257.135162 44.377449 258.116882 206.276505 263.163757 53.915211 264.137024 57.81366 265.132965 128.639694 266.136993 91.419128 267.144409 84.315277 274.113403 49.219452 280.137482 44.299511 281.15918 70.494179 282.170227 67.104698 283.184418 54.891621 284.179993 64.112534 288.125305 76.828407 289.138214 84.985931 290.139526 62.83765 291.153564 346.082306 295.175079 180.018799 306.138245 50.969028 307.157013 119.584503 309.191681 82.872307 317.125793 45.91013 319.181549 119.497498 335.129791 91.492126 335.177277 51.802471 337.193115 216.120102 347.178253 63.541672 355.203766 199.692596 365.180573 72.815102 367.148102 40.650002 379.202148 151.668304 397.20636 216.601303 END IONS BEGIN IONS TITLE=CCMSLIB00012474962 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vindolinine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@]12[C@@]34[C@@H](C)[C@]5(C(C(OC)=O)C4)NC6=CC=CC=C6[C@@]51CCN2CC=C3 INCHI=InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1 INCHIAUX=JSLDLCGKZDUQSH-SBDPWIONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474962 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474962 SCANS=403 102.045792 0.026164 103.054611 0.118804 104.058189 0.034227 105.070045 0.211001 106.070251 0.043206 115.054398 0.873576 115.150444 0.026502 116.058472 0.206693 117.069435 1.0 118.072472 0.204002 119.084839 0.150761 120.083778 0.058246 121.068375 0.027374 127.0541 0.119345 128.05838 0.107923 129.067169 0.056875 130.065582 0.187731 131.072342 0.042929 132.080917 0.073593 140.049728 0.028099 142.065872 0.092723 143.073135 0.16926 144.080765 0.834146 144.188095 0.025855 145.077164 0.215718 149.095642 0.035627 154.066742 0.049926 156.080399 0.057819 157.08577 0.040998 158.085999 0.039387 159.091476 0.093352 167.072815 0.093065 168.078979 0.07259 169.078461 0.080013 170.083603 0.028303 177.090607 0.100443 178.070602 0.024826 180.080154 0.092932 181.084625 0.043088 182.08815 0.036933 183.091629 0.043765 191.075012 0.045499 192.079422 0.039458 193.087326 0.033531 194.095795 0.05827 202.074646 0.032575 203.079193 0.034795 204.081512 0.169958 205.086731 0.09738 206.094208 0.083706 207.09436 0.041188 208.099686 0.032725 216.081039 0.046779 217.088394 0.175252 218.09523 0.179204 219.099442 0.117843 220.096802 0.02868 220.110107 0.107116 221.105225 0.051161 223.121002 0.024956 228.081741 0.045125 229.088196 0.039547 230.095963 0.21049 231.102173 0.147702 232.10556 0.100543 233.107925 0.052808 234.096039 0.054419 242.09642 0.036755 243.102097 0.045923 244.110321 0.161802 245.115234 0.130383 246.109268 0.057437 246.123169 0.043705 247.118942 0.053412 248.139481 0.025997 249.140152 0.055981 258.109894 0.035649 260.143036 0.493001 261.146423 0.196006 262.137604 0.041788 272.108673 0.034921 273.113098 0.028922 276.138092 0.135285 277.150513 0.045029 288.138245 0.072388 289.143219 0.030206 305.163635 0.069696 306.168701 0.029745 320.165192 0.800256 321.168304 0.317322 322.170746 0.045632 337.191559 0.115387 338.193848 0.041843 339.20639 0.045619 END IONS BEGIN IONS TITLE=CCMSLIB00012474963 PEPMASS=475.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Voacalgine A [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)[C@H]1N2[C@@]3(OC(C4=C(O)C(O)=CC=C45)=O)[C@@]5(CCN(C/6)[C@@]3([H])C[C@@]1([H])C6=C/C)C7=C2C=CC=C7 INCHI=InChI=1S/C27H26N2O6/c1-3-14-13-28-11-10-26-16-6-4-5-7-18(16)29-22(25(33)34-2)15(14)12-20(28)27(26,29)35-24(32)21-17(26)8-9-19(30)23(21)31/h3-9,15,20,22,30-31H,10-13H2,1-2H3/b14-3-/t15-,20-,22-,26-,27-/m0/s1 INCHIAUX=AQFWYTNPVDQLGS-VBCBCQGPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474963 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474963 SCANS=404 103.053673 0.146195 104.050682 0.042195 105.068497 0.220402 106.065399 0.361208 107.072021 0.085548 107.076302 0.060395 108.080048 0.224579 111.079674 0.025668 115.053581 0.103328 117.057846 0.274424 118.063759 0.14132 119.07222 0.12099 120.042549 0.02812 120.080086 0.360051 121.086258 0.177402 122.058167 0.037383 122.0951 0.216096 127.053497 0.037443 128.052704 0.043153 129.066345 0.029035 130.064163 0.140573 131.070755 0.052775 132.079742 0.372094 133.085251 0.098404 134.057617 0.026105 134.095215 0.481542 135.100082 0.061373 137.02417 0.043473 139.053497 0.078913 140.051651 0.032344 141.068039 0.029123 142.065536 0.027927 143.073166 0.049933 144.079056 0.083363 146.057373 0.03552 146.09433 0.056759 147.006699 0.065178 148.073776 0.040865 148.10997 0.044404 150.090302 0.122291 151.05304 0.081062 152.059143 0.050661 153.066559 0.040345 154.064529 0.056963 156.077301 0.034291 158.094116 0.083125 160.077332 0.028182 163.051743 0.049848 164.055344 0.044535 164.103058 0.028021 165.067841 0.107832 166.066986 0.083767 166.084518 0.039328 167.073273 0.13326 168.078049 0.060199 176.058182 0.078102 177.064438 0.083305 178.068802 0.145231 179.072357 0.100312 180.079514 0.186031 180.096115 0.035844 181.082062 0.069015 182.094666 0.026012 189.068207 0.120807 190.064178 0.263289 191.07164 0.388574 192.078232 0.249129 192.094727 0.036209 193.085739 0.155859 194.092331 0.127793 201.059967 0.036986 202.064758 0.08955 203.071716 0.189058 204.0793 0.718461 205.082062 0.177539 206.075684 0.094348 206.089905 0.101864 207.075684 0.109986 208.084503 0.093868 208.102448 0.024862 214.063095 0.079127 215.073013 0.099155 216.078796 0.212462 217.087021 0.216149 218.090195 0.192366 219.076309 0.090579 219.098053 0.035281 220.075577 0.37654 221.086288 0.141752 222.056305 0.101118 222.08725 0.076765 223.066238 0.036449 225.072815 0.025287 226.072662 0.034828 227.072357 0.058374 228.0802 0.178401 229.082306 0.094262 230.089569 0.117406 231.08345 0.057231 231.093781 0.055683 232.080872 0.182603 232.090958 0.058696 233.090347 0.131984 234.086411 0.145545 234.093292 0.119963 235.062057 0.066728 235.069962 0.086163 235.113327 0.034137 236.069504 0.289222 237.073196 0.051538 238.066986 0.03925 239.069321 0.057452 240.080948 0.09976 241.085892 0.191984 242.090942 0.139436 243.084564 0.115291 244.076248 0.275544 245.096436 0.068828 246.09816 0.092721 247.09494 0.024787 247.114548 0.046755 248.070709 0.270727 249.077133 0.24086 249.133698 0.143477 250.082581 0.222595 251.065277 0.128337 252.074188 0.047331 252.081467 0.073565 253.08551 0.088748 254.093826 0.217578 255.097778 0.116655 256.085449 0.098751 256.095825 0.029069 257.089325 0.07528 258.089569 0.115078 259.084564 0.096036 260.070801 0.308942 261.070801 0.043486 261.081787 0.02844 261.128265 0.045957 261.13562 0.052969 262.085083 0.266323 263.081085 0.058005 263.147278 0.030228 264.067474 0.483967 265.078491 0.346188 266.08548 0.224247 267.097992 0.116952 268.104523 0.147489 269.090088 0.033188 269.101105 0.070804 270.088959 0.170992 271.086517 0.109515 272.0737 0.345573 273.078613 0.128406 274.083893 0.096562 275.083862 0.090836 276.070557 0.101278 277.076874 0.14356 277.08609 0.02701 278.085114 0.467504 279.082764 0.026424 279.095947 0.154567 280.098541 0.17093 281.095154 0.12579 282.093964 0.180038 283.098633 0.128797 284.085785 0.037125 284.102051 0.068274 285.091919 0.084899 286.085968 0.232935 287.087555 0.118851 288.063232 0.036676 288.076996 0.055369 288.088379 0.027565 289.088074 0.127393 290.081848 0.212779 291.089752 0.078884 292.09726 0.139101 293.090759 0.167721 294.093536 0.220258 295.101135 0.105691 296.102325 0.172545 297.103119 0.108631 298.106232 0.156174 299.097382 0.117339 300.093109 0.132443 301.074951 0.258789 302.082031 0.118828 303.080811 0.061687 304.084564 0.04364 304.096344 0.03343 305.094391 0.133241 306.091278 0.076785 306.100677 0.037107 307.098419 0.138993 308.103363 0.253088 309.100098 0.136415 310.089508 0.257571 310.09787 0.059519 311.091736 0.051544 311.099976 0.111295 312.10318 0.190132 313.109222 0.086863 314.086609 0.170843 315.091736 0.115599 316.081573 0.031094 316.089111 0.146954 317.087463 0.095025 318.096954 0.059058 319.106293 0.047125 320.100647 0.063603 321.100708 0.067922 321.149109 0.037074 322.103119 0.174014 323.111145 0.095231 324.103302 0.246095 325.107208 0.186601 326.113586 0.443413 327.113678 0.134783 328.105194 0.168489 329.102997 0.120745 330.101044 0.067796 332.094452 0.049682 334.096619 0.029967 335.100403 0.067594 336.099365 0.233133 337.109528 0.098816 338.090088 0.101629 338.103516 0.072893 339.0961 0.089169 339.108521 0.080441 340.102417 0.03617 340.119141 0.182024 341.115234 0.135233 342.114929 0.155787 343.116364 0.106703 344.117279 0.078 346.103119 0.031026 349.105438 0.027711 350.112305 0.132406 351.12735 0.063348 352.0961 0.031303 352.110748 0.122399 353.107361 0.223808 354.110626 0.626248 355.119019 0.229517 356.117249 0.123026 357.108948 0.039911 358.128754 0.024608 364.116516 0.030233 365.104767 0.034789 366.104218 0.028472 367.11795 0.066199 368.124573 0.2921 369.144836 0.238269 370.132294 0.126645 371.141449 0.083229 372.124054 0.097964 379.140747 0.075181 380.130127 0.04981 381.12381 0.048615 382.121185 0.043032 383.135712 0.099287 384.135315 0.040617 385.127136 0.045646 386.135254 0.129921 387.134033 0.048759 388.142609 0.026911 396.124237 0.033409 397.151794 0.415887 398.154022 0.099487 400.149109 0.075764 401.164154 0.039217 414.13205 0.057328 415.162567 0.448865 416.164154 0.07089 425.148041 0.047924 428.14859 0.08223 429.162628 0.211103 430.151367 0.024982 457.173309 0.386708 458.176361 0.046277 475.183807 1.0 476.188141 0.100948 END IONS BEGIN IONS TITLE=CCMSLIB00012474964 PEPMASS=705.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Voacamine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(OC)[C@@H]1[C@@H](CC2=C3NC4=C2C=CC=C4)N(C)C/C(C1CC3C5=CC(NC6=C7CC[N@@](C8)[C@]9([H])[C@@]6(C(OC)=O)C[C@H]8C[C@@H]9CC)=C7C=C5OC)=C/C INCHI=InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24+,28?,31?,35-,37+,40+,43-/m1/s1 INCHIAUX=VCMIRXRRQJNZJT-QPFXSNFMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474964 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474964 SCANS=405 103.051758 0.030745 106.065308 0.066658 107.074242 0.039926 107.080849 0.049758 108.081009 0.066955 110.094604 0.036363 117.058693 0.034328 118.062096 0.03908 119.084137 0.079455 120.079338 0.131689 121.08918 0.117815 122.095688 0.6098 124.111351 0.057783 128.059799 0.044298 129.068024 0.1069 130.064194 0.689585 131.071655 0.074434 134.094315 0.058838 135.103973 0.10275 136.110687 0.354659 143.072174 0.072267 144.080475 0.165058 146.094528 0.040561 148.111359 0.07699 150.090256 0.154668 150.12529 0.046125 154.066483 0.070286 155.072571 0.03966 156.078918 0.120179 156.08287 0.152612 157.085007 0.047354 158.094315 0.128499 159.094437 0.028108 160.075699 0.039271 160.109451 0.046942 162.088791 0.026972 165.07666 0.144123 166.068802 0.149338 167.071976 0.287472 168.081345 0.195913 169.087936 0.029591 170.094116 0.044235 172.073868 0.039986 173.081619 0.068215 174.089233 0.074538 176.10556 0.056848 178.083557 0.1665 180.10025 1.0 181.09169 0.10122 182.106216 0.244371 183.090088 0.051307 184.111694 0.032102 185.099594 0.037977 186.089874 0.120766 188.105728 0.170101 191.072159 0.074546 192.080704 0.092803 193.084732 0.061353 194.059982 0.356853 194.086105 0.059323 194.098114 0.079163 195.098495 0.026103 196.09726 0.048195 196.109802 0.060819 197.103012 0.027948 198.089523 0.044716 200.104538 0.11071 203.081696 0.025262 204.080902 0.18568 205.087097 0.299006 206.096695 0.238682 207.101181 0.132444 208.113922 0.108461 210.089767 0.040638 212.106903 0.053289 213.104141 0.038101 217.087616 0.104696 218.097687 0.112825 219.102631 0.057774 220.110458 0.537255 221.116608 0.255483 222.119446 0.094459 223.119141 0.059091 224.102127 0.027801 225.136398 0.115357 226.085861 0.101017 227.151566 0.027256 228.101547 0.026723 230.095459 0.044414 231.102066 0.115666 232.10907 0.049715 233.082565 0.074993 233.107315 0.028751 234.090805 0.035278 234.118378 0.046999 236.100006 0.035867 236.137283 0.054636 237.137985 0.045041 238.085678 0.044926 242.111969 0.034465 245.118866 0.032919 246.122055 0.123319 248.107056 0.344928 249.107513 0.059556 250.116486 0.077778 251.124557 0.143258 252.099747 0.037638 256.10672 0.025856 264.135712 0.055201 274.119904 0.13077 277.164185 0.032843 279.146973 0.113487 280.132019 0.224539 281.127441 0.025481 288.130188 0.033588 290.138916 0.029309 305.163757 0.067687 306.148041 0.048577 311.172791 0.236386 321.195435 0.174633 337.191345 0.064018 349.183899 0.039021 367.196381 0.031256 369.21109 0.093253 379.193207 0.027009 381.215729 0.196817 395.228973 0.061415 479.229248 0.027083 614.330688 0.043072 674.352356 0.084125 705.397705 0.536773 706.408813 0.080587 END IONS BEGIN IONS TITLE=CCMSLIB00012474965 PEPMASS=369.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Voacangine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=CC[C@H]1C[C@@H]2C[C@@]([C@@]1([H])[N@](C2)CC3)(C(OC)=O)C4=C3C5=CC(OC)=CC=C5N4 INCHI=InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22?/m1/s1 INCHIAUX=MMAYTCMMKJYIAM-HRAXFBLQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474965 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474965 SCANS=406 103.052986 0.037264 105.067192 0.071141 106.066986 0.036251 107.072174 0.048325 107.081902 0.060423 108.083641 0.029692 115.054192 0.068498 116.057198 0.034678 117.060699 0.11866 118.064644 0.049532 119.083977 0.162821 120.086746 0.040159 121.097168 0.050098 122.09655 0.289301 123.098541 0.031896 124.110992 0.033907 129.063858 0.02513 130.065704 0.176843 131.072693 0.247782 132.071091 0.040119 133.058914 0.030824 136.111755 0.027219 142.064728 0.059817 143.072449 0.167757 144.078003 0.06779 145.051941 0.027788 145.060532 0.032068 146.063828 0.090489 146.074661 0.02947 147.07135 0.060333 148.108444 0.037439 154.064804 0.06586 155.072601 0.047781 156.078003 0.053754 157.087219 0.04756 158.066101 0.034335 159.067581 0.265534 160.07457 0.229893 161.081207 0.06776 162.090469 0.074315 167.072937 0.064743 168.078888 0.064073 169.084106 0.05352 170.061859 0.028291 172.07753 0.027664 173.080002 0.045362 174.091202 0.527282 175.093506 0.128432 176.103531 0.030437 180.079208 0.044051 181.085709 0.043513 182.067535 0.029244 183.066238 0.034016 184.076035 0.066374 185.082504 0.068429 186.089874 0.055268 187.089844 0.039534 188.098709 0.048938 189.102661 0.066438 193.086182 0.03608 194.094742 0.049178 195.090759 0.041991 196.088837 0.028134 197.085281 0.042659 198.090347 0.059823 199.093643 0.031297 200.10556 0.090919 201.106247 0.04056 202.111435 0.027884 205.087463 0.028993 206.093735 0.034429 207.099503 0.029179 208.107544 0.042362 210.093094 0.07444 211.093796 0.03136 212.102829 0.030139 223.096237 0.055419 224.101074 0.074822 225.10228 0.045432 228.101288 0.079814 229.105682 0.024817 236.107025 0.07126 237.111908 0.058386 238.118912 0.063806 239.11734 0.103834 248.108353 0.026183 250.118942 0.052014 251.122925 0.057999 252.131912 0.048074 253.133865 0.028178 265.135712 0.030743 266.151367 0.054828 267.116516 0.041395 280.167175 0.036986 309.193451 0.056728 310.196167 0.029849 337.192261 0.064912 338.193787 0.028889 354.194092 0.058233 369.217926 1.0 370.220215 0.495305 371.225983 0.092239 END IONS BEGIN IONS TITLE=CCMSLIB00012474966 PEPMASS=367.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Voachalotine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=C/C=C(C1)\[C@@H]2CC(N1[C@H](C2(C(OC)=O)CO)C3)C4=C3C5=C(N4C)C=CC=C5 INCHI=InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m0/s1 INCHIAUX=IWEYXWIPVZEVPT-RAVRWMCNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474966 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474966 SCANS=407 103.054558 0.025269 106.065697 0.128691 107.072723 0.058932 108.080467 0.038665 115.054573 0.085508 116.057396 0.026853 117.061806 0.067189 118.065308 0.034771 120.08062 0.024911 127.054428 0.072377 128.06131 0.198666 129.069 0.13034 130.067032 0.084807 131.073364 0.059072 132.080521 0.047942 134.061523 0.049893 136.075882 0.035019 138.089996 0.031721 142.066574 0.036288 143.073959 0.09802 144.081024 0.251312 145.086929 0.076852 146.095474 0.041783 151.063232 0.114984 152.065979 0.034672 154.065948 0.162656 155.07283 0.152774 156.080154 0.090807 157.088715 0.176657 158.09642 0.300735 159.099945 0.049842 160.078384 0.026034 166.086273 0.458237 167.075623 0.173779 167.085876 0.047988 168.080688 0.156159 169.08783 0.100066 170.096634 1.0 170.213562 0.056347 171.102036 0.315434 172.111801 0.303281 173.115341 0.048737 180.082123 0.036458 181.088058 0.04566 182.096085 0.113554 183.09816 0.05074 184.112106 0.103751 193.088623 0.025296 194.096619 0.051035 195.100143 0.034074 196.102844 0.039127 204.081696 0.026464 205.088089 0.031322 206.09584 0.040916 207.102997 0.028671 208.111389 0.033579 217.088623 0.026114 218.095474 0.044006 219.1008 0.028697 220.110504 0.057905 221.11615 0.03796 231.103104 0.040008 232.109482 0.032216 233.111023 0.035222 236.140503 0.025935 246.123398 0.030269 247.125168 0.026946 261.138641 0.026434 305.165802 0.04723 367.203308 0.048259 END IONS BEGIN IONS TITLE=CCMSLIB00012474967 PEPMASS=721.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Voacorine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=C/C=C1CN(C)[C@@]2([H])CC3=C(NC4=CC=CC=C34)C(C5=C(OC)C=C6C7=C(NC6=C5)[C@]8(C(OC)=O)C[C@@]9([H])C[C@@]([C@@H](O)C)([H])[C@]8([H])N(CC7)C9)C[C@@]\1([H])C2C(OC)=O INCHI=InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7- INCHIAUX=UIEKMUULTFWIHX-VAPIAZESSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474967 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474967 SCANS=408 122.095772 0.445545 136.111374 0.381631 180.101242 0.751689 182.117065 0.278898 194.059769 0.175842 220.111435 0.256367 226.087677 0.135066 236.142288 0.196564 246.129364 0.137705 248.106018 0.376484 277.173431 0.207556 279.147369 0.255565 279.151398 0.159402 280.13385 0.595317 280.144073 0.148719 311.174225 0.446917 319.17865 0.353228 319.188232 0.14529 333.192627 0.13602 337.18988 0.317069 367.198883 0.199283 367.209351 0.157026 379.199982 0.25081 379.207458 0.182458 392.209869 0.143188 393.214539 0.295629 612.32019 0.147998 640.311096 0.139537 643.361267 0.233634 671.362183 0.296227 672.344849 0.475776 703.384827 0.971342 703.403198 0.30451 721.39502 1.0 721.420959 0.201864 END IONS BEGIN IONS TITLE=CCMSLIB00012474970 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobasine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C(CC/1C2([H])C(OC)=O)C3=C(C[C@@]2([H])N(C)CC1=C\C)C4=C(N3)C=CC=C4 INCHI=InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1 INCHIAUX=TYPMTMPLTVSOBU-BGUKETDVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474970 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474970 SCANS=411 103.053375 0.165882 104.05542 0.031326 105.067909 0.054989 106.064987 0.060472 107.070152 0.048609 108.07901 0.062866 110.059273 0.063466 110.093857 0.044952 115.053146 0.146172 116.054764 0.044666 117.064194 0.127542 118.064865 0.081968 120.079674 0.169073 121.084694 0.05344 122.094467 0.046647 123.067299 0.033683 124.074532 0.060476 127.053001 0.127005 128.05365 0.191508 129.066452 0.112156 130.064209 1.0 131.067551 0.167683 132.075943 0.032481 136.074554 0.125153 137.078491 0.026696 138.09024 0.526625 139.052963 0.06667 139.093613 0.076142 140.052307 0.039851 142.065201 0.02962 143.072769 0.069487 144.078766 0.139572 145.067032 0.078759 148.074768 0.044675 150.089539 0.027495 151.057251 0.04724 152.060486 0.076805 153.063477 0.051922 154.063965 0.38554 155.069534 0.132892 156.078781 0.123906 157.083191 0.030772 158.092789 0.026815 162.089615 0.02966 164.068024 0.055061 165.074982 0.191358 166.06778 0.171357 166.082947 0.06088 167.071945 0.4077 168.078094 0.220573 169.083984 0.058435 172.077988 0.026531 176.105469 0.053883 177.066864 0.034889 178.0811 0.239371 179.080536 0.109883 180.083252 0.308448 180.099701 0.347361 181.085938 0.101137 181.098953 0.068128 182.059128 0.052419 182.093475 0.083391 183.070114 0.077565 184.074036 0.071374 190.067062 0.038514 191.072586 0.232253 192.079453 0.175283 193.08699 0.12925 194.072952 0.082431 194.090134 0.09943 202.07518 0.055398 203.075485 0.067247 204.079773 0.908903 205.086029 0.636401 206.093613 0.36395 207.099258 0.112288 208.096008 0.06613 210.060226 0.03225 216.080856 0.054402 217.087494 0.246878 218.094559 0.400654 219.101578 0.318416 220.109573 0.448656 221.1138 0.146027 222.115189 0.052133 228.080124 0.061642 229.085785 0.053381 230.094391 0.107697 231.100067 0.059765 232.100296 0.047678 233.08432 0.152149 234.124405 0.348575 235.127594 0.107304 236.076279 0.050744 236.129944 0.031621 238.087738 0.025267 242.094482 0.035664 243.101562 0.041074 244.110321 0.14925 245.114639 0.07965 246.091751 0.066423 246.114746 0.032982 247.09819 0.165193 248.105194 0.280694 249.10817 0.079714 262.121643 0.318733 263.124756 0.105901 272.105347 0.046781 280.133789 0.047881 290.116211 0.090313 291.119019 0.031101 294.149628 0.048183 322.14505 0.028252 END IONS BEGIN IONS TITLE=CCMSLIB00012474971 PEPMASS=663.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine A [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Le Pogam SMILES=O[C@H](C)[C@@]([C@@]12[H])([H])C[C@@H]3C[C@@]1([H])C4=C(C5=CC(OC)=C([C@H]6C[C@@H]([C@H]7C(OC)=O)/C(CN([C@@H]7CC8=C6NC9=CC=CC=C89)C)=C\C)C=C5N4)CCN2C3 INCHI=InChI=1S/C41H50N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h6-10,16,18,21-22,26-27,30,32,35,37,40,42-43,46H,11-15,17,19-20H2,1-5H3/b23-6-/t21-,22-,26-,27-,30-,32+,35-,37-,40+/m1/s1 INCHIAUX=JMXUXQRQFVSOOZ-PSTYWJGTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474971 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474971 SCANS=412 122.09639 0.20105 122.103775 0.027535 130.065277 0.136274 134.096802 0.066282 135.104172 0.030558 136.112183 0.144635 144.080536 0.036827 148.111954 0.03146 150.090576 0.034988 156.080582 0.083896 168.08075 0.026826 180.101685 0.483383 180.110367 0.071391 182.117767 0.161771 182.127609 0.028186 183.093613 0.024907 194.059921 0.087466 194.096146 0.030388 194.117386 0.028869 220.111755 0.120219 221.120056 0.046197 222.127808 0.031682 225.139969 0.058334 226.086288 0.08953 226.122665 0.026875 236.108124 0.030707 236.145279 0.029235 246.127838 0.08568 248.108078 0.167528 251.154816 0.025326 274.121979 0.049895 277.170166 0.062747 279.149445 0.087764 279.163391 0.027492 280.132935 0.169763 280.144562 0.038261 305.164581 0.065408 306.147369 0.037775 308.188599 0.0252 309.196564 0.192814 309.207458 0.037403 311.17746 0.316251 321.197815 0.500181 327.209778 0.07372 334.204315 0.026096 335.212097 0.155922 337.192719 0.144763 353.223083 0.074215 399.243042 0.056187 483.267883 0.038234 554.31665 0.03093 582.311523 0.043908 614.337463 0.222876 614.356689 0.040752 645.379822 0.529915 663.390686 1.0 663.436707 0.051399 END IONS BEGIN IONS TITLE=CCMSLIB00012474972 PEPMASS=665.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine B [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])[C@H](O)C)=C4)C[C@]2([H])[C@@](CC)([H])C1)NC9=CC=CC=C93 INCHI=InChI=1S/C41H52N4O4/c1-6-23-20-44(3)35-17-31-24-9-7-8-10-33(24)42-39(31)30(15-27(23)37(35)41(47)49-5)29-16-34-28(18-36(29)48-4)25-11-12-45-19-22-13-26(21(2)46)40(45)32(14-22)38(25)43-34/h7-10,16,18,21-23,26-27,30,32,35,37,40,42-43,46H,6,11-15,17,19-20H2,1-5H3/t21-,22+,23-,26-,27-,30-,32+,35+,37?,40+/m1/s1 INCHIAUX=OFBGMBJYHCBISP-HJNQHUIMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474972 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474972 SCANS=413 122.096947 0.1529 128.071503 0.055205 130.065506 0.037441 136.112442 0.084702 168.08107 0.040226 182.117615 0.61237 182.126038 0.112506 182.148514 0.029332 196.132965 0.025521 254.117737 0.036674 281.165405 0.046625 307.181305 0.148585 307.192505 0.034193 309.19632 0.088151 321.196747 0.375853 321.212189 0.043301 327.206848 0.074838 327.218048 0.027435 335.213684 0.049125 339.206116 0.07616 562.3078 0.036794 615.372498 0.030168 616.354492 0.029919 633.380127 0.026565 647.394958 0.399618 665.406128 1.0 665.448669 0.060899 665.45636 0.055172 665.46637 0.04542 END IONS BEGIN IONS TITLE=CCMSLIB00012474973 PEPMASS=665.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine C [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(N[C@]6(CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)C5=O)=C4)C[C@]2([H])C(CC)C1)NC9=CC=CC=C93 INCHI=InChI=1S/C41H52N4O4/c1-6-23-14-22-15-31-38(23)45(20-22)13-12-41(31)39(46)30-19-35(48-4)27(17-33(30)43-41)28-16-26-24(7-2)21-44(3)34(36(26)40(47)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h8-11,17,19,22-24,26,28,31,34,36,38,42-43H,6-7,12-16,18,20-21H2,1-5H3/t22-,23-,24?,26+,28+,31+,34-,36?,38-,41-/m0/s1 INCHIAUX=WXEMIUUVXLHHMS-YIMNKZHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474973 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474973 SCANS=414 119.085213 584.341492 121.101212 3021.085938 122.096886 2350.345947 122.103462 572.10083 124.111557 946.129028 128.070297 1931.968994 130.064896 2977.279053 130.072784 902.636719 136.111298 1173.264038 136.114609 645.5 138.128952 964.682617 150.092773 670.678711 150.127518 4049.970947 150.136597 1190.062988 152.107468 1887.307983 152.11528 569.246887 152.142654 1100.149048 156.080994 555.410522 160.076965 1081.467041 167.074554 707.361572 168.081085 876.490173 176.143845 1733.573975 180.081055 968.995728 180.102142 1033.694946 182.117966 15565.410156 182.128098 2681.934082 182.140594 781.822815 182.149048 727.125 190.088257 1037.280029 194.061371 1603.550049 196.075394 951.321777 202.086288 1174.235962 204.137329 705.928772 214.086197 626.842102 222.130005 576.335022 226.086136 1592.844971 228.100616 2131.049072 250.123138 712.200012 254.117279 696.516174 281.164093 2079.302002 281.177277 586.727295 282.146057 642.538391 282.151154 860.431824 294.149933 730.964417 307.179871 2458.8479 307.191467 561.173218 310.202301 778.523987 325.19223 2992.910889 327.205353 885.270691 337.18866 653.27417 339.20697 3778.633057 339.215973 1094.432007 351.170502 585.802795 351.204926 1176.012939 353.223022 5515.608887 353.234436 1183.188965 365.220856 634.86853 407.268738 2582.344971 407.282074 608.395874 443.230835 747.680115 449.245636 694.057983 450.256104 779.002625 452.234314 910.239075 455.257172 1646.469971 466.248413 1856.723022 468.263672 3461.489014 468.277863 636.865112 469.27243 661.413208 480.266235 723.662781 481.270599 560.20929 492.264771 3869.456055 492.284546 601.254211 505.302338 1040.661011 520.294739 1826.063965 520.309387 691.557678 548.289734 714.853882 564.284058 2040.416016 579.309204 1290.259033 579.366516 2752.73291 579.37738 1258.667969 580.316528 1331.375 602.33844 967.099182 615.367554 557.030396 621.342957 579.923584 622.362915 753.905273 633.379456 14071.629883 633.411194 791.879028 633.436462 576.0 634.38147 884.829285 634.389099 581.074585 665.406372 224676.59375 665.463562 15844.410156 666.475525 712.167786 END IONS BEGIN IONS TITLE=CCMSLIB00012474974 PEPMASS=663.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine D [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(N=C6[C@]5(O)CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=C4)C[C@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C41H50N4O4/c1-6-23-14-22-15-30-38(23)45(20-22)13-12-41(47)31-19-35(48-4)27(17-33(31)43-39(30)41)28-16-26-24(7-2)21-44(3)34(36(26)40(46)49-5)18-29-25-10-8-9-11-32(25)42-37(28)29/h7-11,17,19,22-23,26,28,30,34,36,38,42,47H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,26+,28+,30+,34-,36?,38-,41-/m0/s1 INCHIAUX=SMHQTJHNCYLBKI-IPTWPCOASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474974 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474974 SCANS=415 122.096672 0.076994 130.064972 0.043652 136.112259 0.077359 144.08136 0.033166 150.128128 0.033317 180.102112 0.266318 180.111557 0.052577 182.117386 0.178985 182.127167 0.024675 202.086411 0.033331 220.113052 0.117771 225.138535 0.02976 226.087067 0.031514 238.1241 0.02573 248.106262 0.068359 277.16803 0.030692 277.172028 0.028121 279.150513 0.025615 280.128143 0.036981 280.133881 0.068559 307.178864 0.027018 309.157806 0.029172 311.174286 0.071259 321.197693 0.063046 325.189209 0.026467 335.211853 0.032867 337.191254 0.06647 339.203247 0.032071 353.222992 0.103628 389.25293 0.026489 528.263794 0.025081 529.248779 0.084651 560.291931 0.062109 577.352783 0.050162 614.33783 0.083451 614.346863 0.047803 632.345642 0.060438 632.35907 0.025652 645.378906 0.111118 645.389893 0.039994 663.389709 1.0 663.433105 0.056985 663.447693 0.051204 END IONS BEGIN IONS TITLE=CCMSLIB00012474975 PEPMASS=647.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine E [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=CN1[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=CC=C4OC)C[C@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C41H50N4O3/c1-6-23-16-22-17-30-38-26(14-15-45(20-22)40(23)30)35-32(43-38)12-13-34(47-4)37(35)29-18-27-24(7-2)21-44(3)33(36(27)41(46)48-5)19-28-25-10-8-9-11-31(25)42-39(28)29/h7-13,22-23,27,29-30,33,36,40,42-43H,6,14-21H2,1-5H3/b24-7-/t22-,23-,27+,29+,30-,33-,36?,40-/m0/s1 INCHIAUX=VNXGLJITTYIMLS-HZCDAWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474975 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474975 SCANS=416 122.096535 0.230557 122.102409 0.05719 124.113037 0.043285 130.065277 0.067233 135.104584 0.033444 136.111755 0.134713 136.120468 0.032744 138.125778 0.025017 150.090073 0.036961 156.080627 0.030478 158.095657 0.025705 180.101624 1.0 180.110992 0.21148 180.120895 0.045216 180.124756 0.042335 180.132248 0.040131 181.088303 0.031158 182.11821 0.037631 212.107635 0.027375 214.121185 0.041912 220.111664 0.081589 220.122955 0.026963 225.141159 0.027685 226.086395 0.030705 226.119141 0.030717 236.142075 0.034217 248.107559 0.027842 248.1474 0.033153 252.100632 0.044093 252.13942 0.058953 264.121246 0.02517 266.153381 0.026499 274.119446 0.032274 274.123413 0.036123 278.113281 0.035483 279.147095 0.048583 280.132172 0.116809 280.141632 0.032223 280.147308 0.026816 280.172485 0.03331 305.162506 0.026268 308.189941 0.03218 311.176086 0.042713 321.195618 0.172327 323.210938 0.235366 323.223145 0.042812 337.22699 0.066913 345.196472 0.028635 391.272308 0.027584 401.257874 0.029447 584.325867 0.026499 615.368042 0.0271 616.352295 0.07859 616.36145 0.039508 647.396057 0.055878 END IONS BEGIN IONS TITLE=CCMSLIB00012474976 PEPMASS=663.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobatensine F [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=C[N+]1([O-])[C@@]([C@]2(C(OC)=O)[H])([H])CC3=C([C@@]([H])(C4=C(OC)C=C5C(NC6=C5CCN7[C@]8([H])[C@@]6([H])C[C@@H](C7)C[C@]8([H])CC)=C4)C[C@]2([H])/C(C1)=C\C)NC9=CC=CC=C93 INCHI=InChI=1S/C41H50N4O4/c1-6-23-14-22-15-32-38-26(12-13-44(20-22)40(23)32)28-19-36(48-4)29(17-34(28)43-38)30-16-27-24(7-2)21-45(3,47)35(37(27)41(46)49-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,27+,30+,32-,35-,37?,40-,45?/m0/s1 INCHIAUX=NQFPQTKBMICJDR-LJVIFRILSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474976 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474976 SCANS=417 107.072578 0.025995 110.09716 0.027896 118.06514 0.030879 121.08905 0.031175 122.096375 0.236292 122.104752 0.042764 130.064728 0.355266 130.073929 0.049152 135.104202 0.182036 135.113586 0.030011 136.111938 0.589571 136.119583 0.123369 144.080856 0.099241 146.096375 0.02811 148.112717 0.048327 149.1203 0.122417 149.129227 0.033051 150.127594 0.098415 150.135773 0.027953 156.080765 0.036138 167.074585 0.041098 168.082657 0.026297 179.092514 0.030903 180.101089 0.172956 180.110031 0.025133 182.096558 0.039871 182.116943 0.031524 188.107101 0.03335 194.059738 0.091657 194.096649 0.050908 194.100357 0.027079 194.116699 0.024736 198.090729 0.028991 200.1073 0.058466 204.078812 0.025074 205.08876 0.044443 207.103195 0.081174 207.107315 0.026532 208.111984 0.031612 212.107651 0.037832 214.086319 0.036844 218.096176 0.050429 219.104935 0.03255 220.074722 0.04239 220.112045 0.220302 220.121414 0.045884 221.120743 0.063569 222.091034 0.033345 225.114578 0.043632 226.085892 0.080133 226.124359 0.038884 232.114868 0.026953 236.10643 0.04811 236.141113 0.045808 236.145996 0.027363 238.122665 0.025003 246.093475 0.035159 246.127426 0.109993 246.138611 0.026526 248.107101 0.368276 248.116913 0.085695 248.142487 0.027973 251.092728 0.036972 251.130157 0.062321 252.101151 0.032689 266.117004 0.042659 274.122467 0.127335 277.134491 0.033352 279.148193 0.028497 280.133209 0.371143 280.145233 0.080872 294.20816 0.042168 295.141815 0.026379 302.151459 0.025543 305.164948 0.036912 306.148773 0.16419 306.15683 0.050585 306.164429 0.033999 309.159607 0.045137 309.196594 0.166899 321.194611 0.041418 323.212036 1.0 323.241089 0.054649 323.253571 0.048779 330.150635 0.025838 335.21167 0.109353 335.227295 0.028616 337.226807 0.922305 337.23941 0.206151 337.257446 0.052764 337.268982 0.036915 361.22525 0.025653 363.24231 0.031503 365.260986 0.025166 368.1875 0.056119 389.25473 0.025539 401.269043 0.029367 405.290436 0.035827 419.233185 0.028366 436.236877 0.02484 438.25351 0.117431 452.26236 0.061487 452.272736 0.060562 453.277832 0.054363 464.265656 0.033754 464.272369 0.026485 466.284912 0.034235 467.267181 0.028596 473.273163 0.025031 476.270935 0.047335 479.234314 0.04138 485.283112 0.064988 490.285767 0.034852 499.292145 0.073809 499.299255 0.036555 502.250397 0.051917 556.331604 0.04065 558.346985 0.066867 558.357422 0.029284 584.326782 0.126056 586.302856 0.030172 586.343079 0.088632 588.325012 0.037858 592.315674 0.026717 602.336121 0.056896 602.346436 0.029542 616.352539 0.313484 616.371399 0.072725 618.367737 0.058111 631.362793 0.037412 645.37738 0.047622 663.391846 0.033511 END IONS BEGIN IONS TITLE=CCMSLIB00012474977 PEPMASS=719.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vobtusine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@]12[C@]3(CC4)C5=CC=CC(OC)=C5N1C[C@@]6(CN(CC7)C([C@@]7(C(C=CC=C8)=C8N9)C9=C(C(OC)=O)C%10)[C@]%11%10[C@H]6OCC%11)C[C@]2([H])C[C@@]%12%13[C@]3([H])N4CC[C@@H]%12OCC%13 INCHI=InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35?,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 INCHIAUX=IIMPGJMHQMBXKL-ZOCGUWFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474977 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474977 SCANS=418 136.068329 0.061214 138.083466 0.030566 152.099594 0.137353 162.083878 0.037806 167.065384 0.054514 168.073471 0.344307 169.076889 0.061881 188.099152 0.055882 196.068481 0.090949 228.094269 0.134255 303.141235 0.054533 329.157654 0.106022 330.160187 0.027712 331.137085 0.398752 332.140167 0.096472 357.153015 0.618815 358.15564 0.166072 359.161224 0.027333 363.162933 0.048202 389.178955 0.078632 474.269073 0.043416 669.3396 0.640987 670.341797 0.312907 671.344299 0.081977 687.348145 0.030773 701.365051 1.0 702.368286 0.506104 703.372131 0.136104 719.381897 0.040536 END IONS BEGIN IONS TITLE=CCMSLIB00012474978 PEPMASS=381.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Vomicine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O=C1C[C@@](OCC=C2CN(C)CC3)([H])[C@@]([C@@]2([H])CC4=O)([H])[C@@]5([H])[C@]43C6=CC=CC(O)=C6N51 INCHI=InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1 INCHIAUX=ZMTYENXGROJCEA-LNKPQSDASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474978 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474978 SCANS=419 115.053268 0.032266 146.060287 0.046913 154.063248 0.030137 160.075455 0.084626 167.072449 0.026373 168.081345 0.028407 170.060593 0.050321 172.075119 0.046144 183.067657 0.03434 184.074783 0.040779 186.055984 0.029147 192.078918 0.027199 196.075256 0.052577 197.08017 0.033905 198.086624 0.027088 199.063583 0.042418 200.067902 0.037335 200.074402 0.024665 204.080673 0.029396 210.090164 0.070507 216.073868 0.029685 220.076843 0.047939 221.082947 0.041265 222.090439 0.039359 228.069397 0.026526 234.090424 0.050449 235.093552 0.026287 236.09552 0.042654 238.08519 0.034418 250.090485 0.027105 252.073425 0.02553 252.090439 0.028613 254.107727 0.026946 262.088501 0.031076 263.094055 0.027098 264.10083 0.044654 278.113342 0.042869 280.099182 0.044871 324.121277 0.040649 381.180908 1.0 382.183807 0.491905 382.354065 0.024906 383.185028 0.034246 END IONS BEGIN IONS TITLE=CCMSLIB00012474979 PEPMASS=311.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Wieland-Gumlich aldehyde [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=O[C@H](OCC=C1C2)[C@@]([C@H]1C[C@@H]3N2CC4)([H])[C@@]5([H])[C@]34C6=CC=CC=C6N5 INCHI=InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1 INCHIAUX=UFUDXCDPABDFHK-SRCYXDNASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474979 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474979 SCANS=420 103.053505 0.038471 106.064697 0.493993 106.156555 0.026207 107.069168 0.082999 108.079498 0.032433 115.053848 0.138358 116.057472 0.032794 117.062576 0.156443 118.064804 0.261445 119.068634 0.031082 122.060516 0.032296 124.075081 0.204129 125.062607 0.060054 127.053474 0.060788 128.056549 0.070697 129.066498 0.047599 130.064728 0.289266 131.069489 0.047026 132.08017 0.074527 134.060181 0.039016 142.065094 0.047876 143.072067 0.15241 144.080139 0.677244 144.186493 0.024837 145.083954 0.089357 148.075394 0.038258 154.065399 0.028949 156.079987 0.081481 158.091934 0.030863 160.075287 0.094277 167.072845 0.146295 168.080368 0.161394 169.082642 0.038253 170.094452 0.028384 180.080734 0.12001 181.085953 0.046877 182.095459 0.037454 191.073624 0.029186 192.080383 0.046197 193.087753 0.053511 194.096207 0.12994 195.09816 0.032864 204.080414 0.078199 205.087311 0.060324 206.094254 0.044178 207.101456 0.026069 210.092621 0.031824 217.08812 0.037082 218.09494 0.061145 219.098602 0.032286 220.110687 0.067128 221.112839 0.025694 222.097992 0.038981 240.101974 0.036311 265.133423 0.10961 266.13736 0.027301 311.175781 1.0 312.178772 0.278804 END IONS BEGIN IONS TITLE=CCMSLIB00012474980 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Yohimbine [M+H]+ PI=Mehdi Beniddir DATACOLLECTOR=Alexander Fox Ramos SMILES=[H][C@](N1CC2)(C[C@@]([C@@H](C(OC)=O)[C@@H](O)CC3)([H])[C@]3([H])C1)C4=C2C5=C(N4)C=CC=C5 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=CCMSLIB00012474980 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474980 SCANS=421 106.065598 0.028048 115.054268 0.108238 116.058136 0.031117 117.068192 0.162805 118.070335 0.032762 127.054031 0.076229 128.055542 0.039294 130.065063 0.030751 134.096008 0.035164 143.072754 0.144995 144.080505 1.0 145.084167 0.166163 212.127716 0.108254 355.200653 0.031799 END IONS BEGIN IONS TITLE=CCMSLIB00012474981 PEPMASS=329.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MIADB NAME=Yunnanensine [M+H]+ PI=Beniddir/Le Pogam DATACOLLECTOR=Sarah Szwarc SMILES=COC([C@](C1=CC2=CC=CC=C2N1)([C@@]3([H])/C(CNCC3)=C\C)CO)=O INCHI=InChI=1S/C19H24N2O3/c1-3-13-11-20-9-8-15(13)19(12-22,18(23)24-2)17-10-14-6-4-5-7-16(14)21-17/h3-7,10,15,20-22H,8-9,11-12H2,1-2H3/b13-3-/t15-,19+/m1/s1 INCHIAUX=JRTZMTILBXNYEF-DEISKKBLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012474981 USI=mzspec:GNPS:MIADB:accession:CCMSLIB00012474981 SCANS=422 108.080727 0.140646 110.096382 0.578157 110.103546 0.094742 115.05394 0.347442 115.060875 0.048821 118.06543 0.06503 130.065094 0.166635 130.072388 0.026013 141.057297 0.026576 142.065186 1.0 142.072647 0.145772 142.09259 0.040161 158.060257 0.065845 160.075439 0.040535 167.072739 0.134354 167.081573 0.026879 168.080978 0.060162 170.059631 0.026396 180.080475 0.114607 181.088837 0.095021 192.080597 0.037306 193.088181 0.082473 194.096451 0.190623 194.105667 0.034079 195.104065 0.030251 196.112503 0.04147 206.096069 0.069353 207.104218 0.038741 224.106216 0.02853 END IONS