BEGIN IONS TITLE=CCMSLIB00016341668 PEPMASS=536.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO7/c1-17(7-10-26(35)36)20-8-9-21-27-22(12-14-30(20,21)3)29(2)13-11-19(15-18(29)16-24(27)32)31-23(28(37)38)5-4-6-25(33)34/h17-24,27,31-32H,4-16H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,27+,29+,30-/m1/s1 INCHIAUX=WQHSFXIKEKTHRC-SUGVACOVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341668 SCANS=1 55.054989 5476.674805 57.591412 3318.599609 57.59391 10430.120117 59.595139 23524.632812 67.054909 16633.738281 68.789146 3045.601318 69.070396 5923.952637 70.154907 2438.118896 72.918373 2464.072266 74.728783 3102.53125 79.054817 6946.83252 81.07048 36238.105469 82.836082 2861.211182 83.085991 12452.378906 85.065033 3177.202393 91.05455 10257.824219 92.549957 18704.382812 93.070297 25468.292969 95.086014 39876.585938 95.533859 3054.943848 97.101624 3294.531494 98.060341 70036.421875 98.064941 1882.210083 98.066689 3217.428223 99.044182 9212.367188 101.06012 8652.896484 105.070312 34430.65625 107.085716 49019.425781 109.101273 39129.160156 110.757736 3174.817139 112.504807 2812.880371 116.070763 58162.425781 117.069733 4247.840332 117.531326 3246.03833 119.085701 43563.429688 120.080727 7900.844727 121.101288 42513.015625 123.080833 5258.774902 123.116791 9441.995117 127.074928 2937.407715 131.085358 12416.923828 133.101135 49378.515625 135.079971 3418.967285 135.116623 51281.492188 137.096283 3867.337646 143.085449 4498.873047 144.065308 88857.375 144.076279 6068.578125 145.10083 21476.648438 147.116547 62941.457031 149.096573 6863.237305 149.132278 46455.335938 151.910477 3496.682129 153.090759 4376.623535 157.100372 4444.944824 159.116394 30661.732422 161.096512 3546.630615 161.132294 52546.417969 162.061646 4566.453613 162.075836 215048.078125 162.089935 6564.730957 163.057617 3156.644775 163.111099 6369.803223 163.147842 26703.298828 167.107086 8544.853516 169.100784 8549.056641 171.11647 6272.38916 173.132721 17400.871094 174.141296 3332.031982 175.112076 7346.807617 175.147949 26644.412109 177.127594 8411.694336 177.163773 7553.025391 181.121857 10418.738281 185.132187 11405.785156 187.148041 17042.292969 189.127289 4833.387207 189.163834 11260.826172 193.12236 13302.225586 195.13768 19082.265625 199.148483 6233.453125 201.163681 29187.408203 203.143097 6944.881836 203.17984 8556.09375 207.137848 7004.805664 209.153137 3844.77832 211.148651 18493.212891 213.164413 4908.998047 215.179047 32913.476562 217.160339 4259.341309 217.195557 7655.141602 221.152603 22090.335938 225.163696 10033.03418 227.17804 4395.021973 229.158432 8234.245117 229.196121 11370.856445 229.244034 3982.189209 235.169327 11949.428711 243.17334 5830.966309 243.210312 5561.040039 247.168915 31320.279297 249.184326 8429.115234 257.2258 5565.563965 261.184784 19444.560547 275.199127 23741.861328 289.215027 3926.233398 301.215576 5032.052734 311.272003 8686.305664 321.257446 12048.633789 339.267883 8798.618164 357.27829 82700.398438 472.34375 5299.166504 518.268127 7841.741211 518.346924 201352.984375 518.462891 4976.523926 536.291199 13302.863281 536.356995 453530.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016341669 PEPMASS=536.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO7/c1-17(7-10-26(35)36)20-8-9-21-27-22(12-14-30(20,21)3)29(2)13-11-19(15-18(29)16-24(27)32)31-23(28(37)38)5-4-6-25(33)34/h17-24,27,31-32H,4-16H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,27+,29+,30-/m1/s1 INCHIAUX=WQHSFXIKEKTHRC-SUGVACOVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341669 SCANS=2 54.164429 3004.197021 55.0186 4398.398926 55.054981 8301.34668 59.59515 25805.8125 63.72121 2975.710449 67.054893 15046.209961 69.070374 4544.740234 70.065697 4476.044434 72.739853 2739.249756 77.216728 2811.043213 79.054741 14054.422852 81.070473 44299.070312 83.086128 16408.833984 85.065102 8786.569336 91.054703 14476.387695 92.548798 7953.355469 92.554939 4666.265137 93.070297 40822.910156 94.935081 3473.401855 95.085983 62123.335938 97.064568 3500.214355 98.060463 145798.75 98.066833 7699.25 99.044258 10887.763672 101.060013 10027.063477 105.070137 42234.769531 107.085777 59226.847656 109.065079 3489.439453 109.101463 60143.316406 109.330841 3349.458984 111.079773 4549.245605 116.070747 101910.03125 117.070061 3546.293701 119.085587 56143.652344 120.35965 3169.620605 121.101311 66324.914062 121.946938 3223.42334 123.080498 5618.644531 123.116913 12757.583008 127.075279 4701.138672 130.065231 4804.64502 131.085495 12670.164062 133.101059 59635.503906 135.07988 3535.516602 135.11676 64843.832031 143.085129 7492.45166 144.053864 6772.803223 144.06546 163207.28125 144.074402 2190.868164 145.101044 25483.087891 147.079819 3569.211182 147.11673 87606.703125 149.096527 4497.339355 149.132385 58029.347656 155.084854 5962.866211 157.100845 9269.15918 159.116867 32173.277344 161.095901 4756.19873 161.132233 73557.515625 162.019226 13690.855469 162.075882 420486.875 163.111069 7555.422852 163.147812 35529.800781 165.127533 3443.497803 167.106613 8196.426758 169.100739 13107.166992 171.11705 4739.867676 173.097229 3337.260986 173.132202 17404.482422 175.111694 9901.154297 175.148178 35019.957031 177.126846 8992.128906 177.163437 6104.228027 179.10762 3617.832764 181.122314 8706.242188 183.117126 6171.304199 185.132309 17500.546875 187.147873 24074.697266 189.127365 7974.431641 189.164032 16197.919922 193.12175 22129.201172 195.138016 17005.802734 196.125504 5379.698242 197.132233 6854.547852 199.147263 7624.62207 201.163422 36751.757812 203.142883 9626.371094 203.178329 8147.28418 207.137589 18737.373047 209.152969 7094.928711 209.744064 3318.585205 210.139069 5962.250488 211.147675 27588.720703 213.162918 6425.501953 215.143387 5064.757324 215.178833 46235.179688 217.157364 4489.438477 217.194641 14395.037109 219.137344 4301.464844 221.153534 29243.527344 223.168839 5975.69043 225.162796 16748.861328 227.178925 3598.176514 229.158783 10771.729492 229.194794 14123.901367 233.153229 6912.537598 234.984528 3445.656738 235.168991 12621.373047 243.173096 7376.902344 243.211121 8655.40918 247.168488 37706.660156 249.185196 9821.015625 257.226837 4122.592285 261.184509 39392.097656 275.200409 25609.533203 301.215973 4480.61084 311.27301 17077.494141 321.258423 12216.741211 339.267426 25706.0625 357.232544 6603.230957 357.277893 152089.765625 473.696808 3835.415771 497.183685 4720.55957 518.345032 26625.820312 536.356934 477655.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341670 PEPMASS=542.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 INCHIAUX=OWMJODYWBMFCFH-RBQSQIGPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341670 SCANS=3 55.054939 259864.109375 60.261349 180716.515625 60.264648 1800649.125 65.039307 84794.421875 67.05201 65657.242188 67.054962 789808.625 69.070747 306656.25 79.054848 635138.4375 81.070427 1848970.5 83.049606 81963.484375 83.086159 603820.3125 85.065086 214684.796875 91.049026 128857.28125 91.054703 2847982.5 92.553726 432501.0 93.070297 1547731.75 95.049629 759250.8125 95.085899 2411870.0 96.696091 55906.886719 97.065041 79672.132812 97.101158 80004.171875 99.044167 303784.21875 99.080566 83888.890625 101.059929 376542.0 101.065567 56197.542969 105.070137 1792673.5 107.085762 2273360.25 109.064812 142905.109375 109.101402 2685419.25 109.10894 128054.617188 111.080063 58031.59375 111.117439 61325.070312 117.070129 143664.25 119.049232 3328332.75 119.08564 2423567.0 121.064743 99843.9375 121.101196 2137925.75 121.107651 50210.390625 121.110023 75772.601562 123.080544 452334.75 123.11689 433721.25 127.074928 220054.515625 131.085236 684769.0625 133.06514 74760.96875 133.101044 2513333.5 133.111069 128000.25 135.080536 154918.203125 135.116653 2332731.75 136.051697 618691.125 137.059555 422768.78125 137.096313 121030.617188 137.132278 124261.367188 141.090897 60936.878906 143.085373 294329.71875 144.092361 78026.71875 145.100983 1094544.625 147.080292 76176.789062 147.116562 3256107.25 147.128433 139080.546875 149.096115 333478.28125 149.132202 1712951.25 151.049576 278368.625 151.055511 123172.125 151.075134 36557824.0 151.100082 225210.890625 151.108658 145589.78125 153.090546 221700.390625 155.085541 123400.59375 157.101013 277749.0625 159.116791 1270259.25 160.124634 77665.140625 161.095932 156266.4375 161.118622 112459.28125 161.132172 2183526.5 163.11145 241754.1875 163.147751 1057089.0 165.091568 131430.765625 167.106598 210135.0625 168.086792 85666.992188 168.101654 5251617.5 168.116379 155113.953125 169.100876 417348.25 171.116043 319388.53125 173.097031 78491.703125 173.132126 800395.6875 175.111649 350026.1875 175.147598 937648.625 177.127213 408090.84375 177.163528 245183.828125 179.106323 157786.578125 181.122086 298762.25 183.116821 382497.8125 185.13208 521387.0625 187.112015 132154.09375 187.147766 899097.4375 189.127106 234523.625 189.16362 550118.875 191.1064 104883.28125 193.122009 656844.4375 195.137894 499150.75 196.125397 81805.492188 197.131912 292765.78125 199.14801 244695.0 201.128372 71761.414062 201.163345 1213583.625 203.14299 235377.6875 203.179306 325118.375 205.158676 94585.6875 207.137985 486454.625 209.134033 60672.898438 209.153137 123884.085938 211.147675 1066030.125 213.1633 188774.21875 215.143784 104631.007812 215.179047 1284518.375 215.199692 89318.929688 217.158096 132403.125 217.194672 292086.9375 221.153259 606476.625 223.169281 131286.109375 225.163467 597701.75 227.178635 69025.765625 229.159363 454537.09375 229.194946 481973.75 233.153076 233680.859375 235.168762 560333.5625 239.178452 145088.75 243.173981 214604.09375 243.210022 355328.8125 247.168579 1267897.625 249.184143 333544.375 251.178879 74932.898438 257.189941 137663.796875 257.226349 133975.296875 261.184265 1358707.75 275.199158 581001.0625 289.21524 142657.453125 292.65918 60295.144531 297.222839 67526.382812 301.215576 89360.007812 311.272766 314031.78125 321.257019 449314.0625 339.267487 479032.15625 357.233124 133298.625 357.278015 2923964.25 404.317047 76003.59375 542.383057 32827296.0 543.388 450706.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016341671 PEPMASS=542.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C33H51NO5/c1-20(5-10-30(37)38)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(18-22(32)19-28(31)36)34-16-13-21-6-9-27(35)29(17-21)39-4/h6,9,17,20,22-26,28,31,34-36H,5,7-8,10-16,18-19H2,1-4H3,(H,37,38)/t20-,22+,23?,24-,25+,26+,28-,31+,32+,33-/m1/s1 INCHIAUX=OWMJODYWBMFCFH-RBQSQIGPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341671 SCANS=4 51.228439 2712.980469 55.054932 6691.198242 60.261341 6238.316406 60.264648 34698.242188 63.39246 2435.668945 67.054993 15972.8125 79.054657 11308.345703 81.070473 45965.601562 83.086067 15272.405273 85.064949 5083.890625 88.682541 2895.477539 90.576103 2716.458984 91.054703 63340.742188 92.550842 16792.466797 93.070343 37166.289062 95.04969 16153.950195 95.086037 54330.945312 97.101723 2957.879883 99.043861 7289.510742 101.059807 5279.89502 101.883873 2953.671631 105.070183 33523.277344 107.079063 5370.543457 107.085831 57268.917969 109.09446 3951.493652 109.101433 59282.644531 117.069817 4916.303223 119.049263 69348.710938 119.077629 5506.602051 119.085609 59200.257812 121.064697 4959.003906 121.101227 49343.6875 123.080399 12475.572266 123.116798 6975.407715 124.075218 4949.798828 127.075577 5235.61377 131.085419 16719.300781 133.101151 54339.257812 135.116821 46296.113281 136.05162 13305.625 137.059738 11544.254883 137.096191 3554.338623 137.13179 4600.657227 143.085556 5039.830078 145.101028 33876.820312 147.116745 69167.820312 149.09552 6086.07959 149.132568 37987.027344 151.075226 731909.9375 157.100937 8144.601074 159.11676 34449.261719 161.095901 4550.82959 161.132248 44602.355469 163.147827 22860.914062 166.085846 4091.067139 167.106964 4742.862793 168.088318 6440.097168 168.101715 71146.429688 169.100967 10480.96582 171.11647 9905.416992 173.132172 15945.675781 175.111496 6508.196777 175.147415 22295.25 177.127502 9386.362305 177.163116 3659.169189 181.121979 7013.426758 183.117172 7552.931152 185.131699 11932.022461 187.14743 17461.998047 189.127731 6571.797363 189.163666 11012.978516 193.12207 14085.454102 195.137573 11459.228516 196.124054 3441.369141 199.147644 6582.5625 201.163528 19431.947266 203.143204 3603.431396 207.137222 6067.244629 211.147369 15201.22168 215.17894 28331.115234 221.153702 6675.708496 225.163956 11116.3125 229.158752 9813.288086 229.195007 6260.472656 235.169373 6993.449219 243.212387 4093.704346 247.168686 22200.347656 249.185333 3796.143555 261.184662 19424.869141 275.19986 11226.111328 302.523987 4307.5 321.258728 5257.036621 357.27771 31913.865234 374.303772 6961.325684 501.871124 3759.358643 524.372925 64882.863281 527.42865 3624.681641 542.383545 633716.625 543.391968 3496.193848 END IONS BEGIN IONS TITLE=CCMSLIB00016341672 PEPMASS=569.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=KVTSSQCTGSMWIX-VJOHIYOQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341672 SCANS=5 52.923779 40559.503906 53.039452 50296.417969 54.92503 229056.484375 55.055069 110971.164062 65.039513 67503.179688 67.055008 373306.15625 69.070396 118132.0 70.843422 47758.390625 71.122803 38222.546875 73.603958 40618.683594 79.054764 247065.015625 81.070427 876564.125 83.04995 56899.089844 83.086227 325988.40625 85.065361 143275.5625 91.054497 316488.0 92.049767 295408.125 92.550468 321962.40625 93.070343 634182.3125 94.065331 149336.984375 95.08596 1110403.875 97.10141 82465.671875 99.044449 118721.46875 101.059822 177295.921875 105.070168 792141.25 107.085831 1125240.5 107.092033 29911.720703 108.758492 46770.125 109.064667 113557.445312 109.101387 1220100.75 110.060272 152818.65625 117.070328 117790.09375 119.077713 78381.390625 119.08567 1120118.5 120.044487 25252528.0 120.062073 157387.765625 121.101334 1030252.5 123.080322 159154.84375 123.116531 224749.203125 127.075203 102378.367188 131.085434 278664.25 133.101044 1193382.875 135.080231 115959.835938 135.116745 1202796.75 135.125275 24990.947266 135.127289 46970.601562 137.095322 70062.375 137.132217 85066.09375 138.054565 137486.59375 139.075058 81389.851562 143.085373 153357.421875 145.101044 606470.4375 147.116684 1718684.25 149.070633 416046.25 149.096069 122843.617188 149.132385 890171.1875 151.086685 61296.429688 151.111359 68704.867188 153.090775 133120.78125 157.100845 153163.375 159.11676 578179.25 161.094986 50511.683594 161.132248 1220481.0 163.111572 127597.359375 163.147842 576579.5 165.090408 77332.40625 167.106003 116484.359375 169.101059 177727.875 171.116333 130192.921875 173.095856 71823.203125 173.131973 286329.21875 175.111328 190556.484375 175.147751 582224.5625 176.071106 88724.867188 177.127121 180601.328125 177.163834 100478.03125 179.106873 95602.421875 181.12207 144013.78125 183.116699 149459.40625 185.132126 241795.625 187.147995 473721.75 189.127258 70334.382812 189.16391 296357.875 191.142654 100592.609375 193.121841 349211.0625 195.076233 6317905.0 195.13736 207686.609375 196.124893 58599.152344 197.132675 120847.3125 199.147964 203675.109375 201.163437 653251.375 203.143112 108810.679688 203.179199 260964.0 207.137665 256812.28125 209.153259 144999.546875 210.139908 95341.429688 211.147293 446081.21875 213.163208 176250.984375 215.14476 89459.828125 215.179123 796463.25 217.158203 63096.253906 217.195129 168131.515625 221.153717 377177.1875 223.169617 68231.875 225.163467 301742.8125 227.179413 99151.234375 229.159424 227608.203125 229.194748 313267.8125 233.092697 69526.429688 233.153534 117223.226562 235.169022 272025.28125 239.17952 62260.890625 243.173737 152982.671875 243.210327 156148.40625 247.168991 664313.5 249.184326 237860.875 255.210403 67793.171875 257.189056 66172.257812 257.226288 82088.984375 261.184326 739140.4375 275.200409 346250.5625 301.21582 78733.085938 311.272827 330099.9375 321.257721 417940.09375 339.267853 252418.328125 357.232758 89661.3125 357.278107 2657902.0 425.716187 52017.105469 458.305847 125788.773438 476.250977 63832.417969 476.31546 1006676.9375 494.325745 4682930.5 494.386627 49521.777344 494.401886 105833.789062 495.327942 70464.492188 551.343506 66304.148438 569.354736 135562.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016341673 PEPMASS=569.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=KVTSSQCTGSMWIX-VJOHIYOQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341673 SCANS=6 50.92012 14667.657227 50.92263 125692.671875 52.921101 26852.253906 52.923809 215604.390625 53.03944 10261.047852 54.92498 92426.96875 55.055111 56416.917969 60.570808 7721.334473 62.678108 7871.945801 65.039413 44618.195312 67.054977 141499.3125 69.070457 41301.289062 70.185066 8441.21875 77.03952 11710.373047 79.050697 9924.358398 79.054878 125479.265625 81.070457 352707.53125 83.04969 20567.291016 83.08609 101932.640625 85.065308 56580.765625 91.054604 109219.867188 92.050011 126184.414062 92.551788 45062.0625 93.064377 12581.973633 93.070343 354321.0 93.074791 5925.782227 94.065407 72251.9375 95.049667 13704.920898 95.085953 480857.6875 95.092216 19450.533203 97.065201 24077.484375 97.101547 28641.085938 99.044487 35875.96875 101.059776 59639.9375 105.06311 15655.05957 105.070183 340462.625 107.07814 12759.470703 107.085762 524702.375 107.093063 20780.095703 109.065086 37176.792969 109.101379 441521.0 109.108917 17035.941406 110.060158 83962.390625 111.08075 19456.771484 111.117393 11098.479492 113.068199 8708.230469 115.075317 11161.233398 117.070259 46821.851562 119.077553 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158.060196 18248.132812 159.10318 14080.609375 159.116653 425812.3125 161.095856 36180.019531 161.118576 21809.523438 161.132233 547503.0 163.111511 72897.820312 163.147934 206569.875 165.091324 13378.488281 165.127731 17469.919922 167.106064 74669.054688 169.100937 88863.132812 171.116486 116442.617188 172.124146 10955.301758 173.09549 24590.746094 173.132263 258615.140625 173.146942 14267.321289 175.112061 60674.898438 175.147797 290129.375 176.070145 128617.976562 177.126953 123485.742188 177.162796 56154.507812 179.107117 21368.285156 181.121841 83881.78125 183.116577 101874.078125 185.131943 163774.515625 187.112015 20163.878906 187.147903 222899.828125 189.127014 53652.824219 189.163712 147514.546875 189.179382 16865.900391 191.142715 40126.164062 191.17897 17571.193359 193.122116 90823.382812 195.076187 441776.625 195.118744 12481.475586 195.137375 163652.4375 196.124451 19277.962891 197.131683 77453.203125 199.147873 152308.359375 201.128387 10860.742188 201.16333 226219.328125 203.143127 75779.625 203.179367 80124.335938 205.158401 26261.480469 207.137573 97398.757812 209.134003 20032.257812 209.1539 59071.613281 211.147949 249692.453125 213.163422 182747.859375 215.14325 42880.148438 215.179092 344347.75 217.158875 36685.523438 217.193512 63523.433594 219.139343 20331.777344 219.175003 15663.636719 221.153244 134466.0625 223.14946 17834.638672 223.16864 24670.539062 225.163315 151152.28125 227.142532 18900.400391 227.179123 137564.46875 229.158615 162076.78125 229.193924 145199.8125 231.174042 32900.136719 233.09166 10387.117188 233.153 21094.083984 235.169449 71880.640625 237.163849 21870.630859 239.179398 138301.140625 241.195068 41488.09375 241.73497 10855.657227 243.174042 59360.757812 243.210434 82736.523438 245.152374 15108.104492 245.191269 27031.689453 247.16893 199180.921875 249.184631 88256.109375 251.17926 36271.714844 253.194351 28469.888672 255.21022 28037.394531 257.188232 59530.179688 257.226868 13678.880859 261.184143 139125.625 263.199524 78326.34375 265.194519 43950.304688 267.211243 18112.945312 269.18927 13064.165039 273.18515 13997.6875 275.200012 174952.421875 279.211517 52977.070312 281.226837 16351.688477 283.204834 16685.207031 287.200989 20588.251953 289.216827 22060.142578 293.225311 13405.609375 295.241516 24300.289062 297.221283 53467.09375 297.257965 26413.505859 301.214966 70018.984375 311.272644 35911.257812 315.231476 34832.203125 321.217743 12193.077148 321.226074 8116.773438 321.256897 498860.03125 339.267578 396611.8125 357.278015 1020341.75 357.325073 16066.265625 357.956055 11337.864258 444.812744 11266.296875 450.334412 35703.296875 458.304504 2433826.25 459.308868 20169.4375 474.063934 11367.657227 476.315155 4150141.25 494.325745 1783732.625 495.327789 14113.118164 512.338074 14994.865234 551.349121 43728.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016341674 PEPMASS=591.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=KVTSSQCTGSMWIX-VJOHIYOQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341674 SCANS=7 52.06171 7834.954102 52.967529 8111.337891 55.055161 10536.299805 59.74826 7859.476074 65.700607 34078.019531 65.704323 217658.234375 67.055092 22279.296875 68.883507 9812.339844 69.07058 16388.285156 69.933823 9071.676758 79.015343 7904.647949 79.054642 16848.009766 81.070557 78713.976562 83.086037 18773.501953 85.06501 9595.511719 91.054657 27216.246094 92.049789 20526.923828 92.552948 47682.28125 93.07029 74969.625 94.065582 10884.977539 95.086029 103528.71875 97.101433 10985.188477 99.044182 14883.679688 105.070427 63814.847656 107.085777 118304.21875 109.089684 9809.782227 109.101357 80803.195312 115.05542 8893.352539 119.085602 78578.125 120.044411 306643.875 121.101196 87005.445312 123.0812 10782.69043 123.116989 14460.457031 129.070358 11743.641602 131.085266 33718.859375 132.081055 12895.852539 133.100998 117919.554688 135.116684 101248.859375 138.054749 195275.046875 143.085693 22060.201172 145.100769 53381.121094 147.116837 113489.78125 147.831604 21253.146484 149.096039 18285.787109 149.132462 81442.054688 150.055908 10404.757812 157.101135 23707.3125 159.116852 75762.539062 161.132462 82584.78125 163.147736 36188.164062 167.105957 17622.78125 169.101013 11133.396484 171.116547 15905.389648 173.132507 43932.28125 175.147766 37875.035156 176.070496 30611.849609 177.127701 31641.59375 177.164825 12833.818359 181.122559 10200.835938 185.132172 23755.300781 187.148132 28135.101562 189.163681 32422.091797 193.860397 11790.209961 195.137238 14293.759766 199.147537 14212.267578 201.163391 24305.294922 203.143021 12154.129883 206.867004 9725.693359 207.138092 13938.205078 211.147766 29439.789062 213.163574 18349.863281 215.179779 59635.652344 227.179047 16061.493164 229.158401 25860.669922 229.194946 14069.885742 231.175613 15343.322266 247.168564 26449.28125 249.184601 13554.65332 261.183777 23802.896484 275.199554 17596.650391 297.221313 16144.175781 298.25 10529.766602 301.065216 11191.663086 321.25827 35038.132812 357.27597 45959.300781 458.304565 172388.96875 476.314392 127082.445312 494.327515 30902.994141 516.307556 213213.96875 517.316772 12358.814453 573.32782 73439.570312 591.339539 4076225.5 592.345215 58651.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016341675 PEPMASS=591.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=KVTSSQCTGSMWIX-VJOHIYOQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341675 SCANS=8 50.335541 3334.790283 54.924969 19333.082031 56.503319 4044.531494 59.544601 3880.315674 65.039253 5205.73291 65.70063 9747.631836 65.704353 70745.609375 67.054741 7603.864258 70.02845 4241.512207 74.116501 3453.90918 75.44529 3414.485596 79.280937 3631.005859 81.070381 12396.366211 91.054832 4721.119141 92.050079 23728.636719 92.552856 21421.777344 93.070419 14897.0625 95.08606 23510.740234 105.070091 13207.635742 107.085869 27764.675781 109.101784 27267.144531 110.06041 15860.625977 119.049629 4635.330566 119.085632 22114.896484 120.037697 6425.494629 120.044487 373246.0 120.05732 6227.265625 121.101357 24235.689453 123.080513 7086.444336 123.116943 6810.223145 133.101227 19621.925781 135.117065 29712.320312 137.131119 4233.318359 138.055069 16582.525391 142.255814 4222.239258 145.101501 8664.678711 147.116699 36053.132812 147.831726 4933.524414 149.132614 23382.892578 151.075089 25043.080078 152.078735 13267.757812 157.101669 4725.817383 158.633789 4143.639648 159.117203 13089.824219 161.132233 32911.546875 163.111801 4899.882812 163.148041 9624.584961 168.101929 6354.458496 173.132065 11402.771484 175.148163 14936.985352 176.070572 14720.038086 177.127701 4431.796875 187.148529 11143.967773 189.164444 5423.786621 193.121765 6240.675781 201.164047 10676.898438 203.179489 5972.97168 211.148392 9053.601562 213.164352 5774.918945 215.179199 13206.008789 225.162567 4276.945312 229.196609 4845.271973 239.179047 5048.414551 247.168427 9420.663086 249.184967 8898.568359 261.184357 9073.042969 275.199982 5035.768555 321.257629 6208.06543 326.548889 4528.83252 339.26886 5954.484375 357.278412 21642.017578 458.305176 14070.459961 476.315338 59897.726562 494.249817 6257.114746 494.325928 349936.6875 494.401306 9420.854492 516.306274 54328.519531 573.329102 16974.197266 591.339722 1368141.25 592.337952 10597.543945 613.468506 4359.431152 END IONS BEGIN IONS TITLE=CCMSLIB00016341676 PEPMASS=586.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(4-11-28(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-23(16-21(32)17-27(30)36)35-22-7-5-20(6-8-22)31(41)34-18-29(39)40/h5-8,19,21,23-27,30,35-36H,4,9-18H2,1-3H3,(H,34,41)(H,37,38)(H,39,40)/t19-,21+,23?,24-,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=KVTSSQCTGSMWIX-VJOHIYOQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341676 SCANS=9 50.922482 3717.99707 52.923729 7132.259277 54.9226 2604.135986 54.92487 8415.772461 55.111542 2590.924805 67.05468 3618.013916 67.644737 2685.942383 79.05481 3536.056396 81.070389 12147.896484 92.550522 13019.422852 93.070297 6754.691895 95.085823 13339.712891 99.390938 2949.798584 102.554527 2781.028564 105.070129 11900.212891 107.08532 14366.875977 109.101433 9352.147461 111.385643 3237.596191 114.543243 2848.788818 119.085587 10704.294922 120.044456 108238.125 120.053123 6347.473145 121.101448 11494.612305 123.116898 5941.858887 126.900932 3092.624756 131.085968 4056.219727 133.101059 14084.825195 135.116776 14068.885742 138.054871 26578.333984 139.059662 2994.180908 145.100769 7576.732422 147.116592 11876.053711 149.095367 3357.726074 149.132233 10684.711914 157.10025 4921.800293 159.116638 10856.980469 161.132431 10456.918945 163.148087 8299.758789 171.116486 3752.10083 173.132782 6713.916504 175.110336 3387.478516 175.147171 6674.324219 176.071182 3393.684082 181.123001 3233.655762 185.13208 4619.406738 189.163834 4125.601562 195.07576 14440.119141 199.14769 4034.334473 201.164185 4501.529785 211.148575 5188.275391 213.163345 4667.930176 215.179459 14621.914062 221.152603 4480.595215 227.178085 5284.192871 229.157059 3620.13916 263.198517 3738.149658 275.199982 3952.293945 299.67392 4003.071777 321.257202 12552.492188 339.268433 12241.446289 357.277588 28316.404297 458.30423 82039.679688 458.357483 2027.043457 476.315033 149102.671875 494.325836 132752.875 495.326263 4023.549805 512.33844 4939.196289 551.343323 3990.77124 END IONS BEGIN IONS TITLE=CCMSLIB00016341677 PEPMASS=595.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1 INCHIAUX=XGNBMIAQSKUZSE-DMSSYRQGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341677 SCANS=10 55.054989 25029.496094 60.801361 11992.140625 62.921379 14196.566406 66.152412 66859.523438 67.054626 67987.789062 69.070358 23646.236328 78.824364 16458.792969 79.054642 39154.808594 81.066277 14647.382812 81.07045 171338.21875 81.378304 15536.834961 83.085831 41676.871094 85.065262 16648.935547 91.054413 45020.585938 92.551071 71003.015625 93.070351 127088.859375 95.08152 15992.068359 95.085983 181717.3125 101.05986 17587.25 103.054253 20022.253906 105.070213 173508.484375 107.08577 186188.46875 109.101547 157039.09375 119.08548 154410.59375 121.10141 175278.640625 123.080429 28136.460938 123.116493 43011.679688 131.085175 64484.207031 131.095032 17034.828125 132.080399 48890.261719 133.101028 180730.765625 134.059952 292282.25 135.080215 22773.845703 135.116852 191634.15625 141.091476 15117.21582 143.085144 45857.308594 145.101074 112267.0625 147.116684 274226.53125 148.075516 646372.6875 149.095459 29679.0625 149.132217 136882.625 153.090424 22636.595703 155.084732 15038.923828 157.101501 24853.619141 158.047394 14893.698242 158.059479 79350.710938 159.067749 36506.636719 159.116638 107103.976562 160.075485 268489.0 161.132172 183365.15625 162.054703 1138941.875 163.112213 26244.3125 163.147873 81955.640625 167.105682 23815.71875 171.117203 37479.023438 173.132126 63522.085938 175.086716 98717.492188 175.112198 27140.193359 175.14798 83005.882812 177.12706 25581.582031 177.163254 20202.138672 181.121613 35616.785156 183.116852 42134.097656 185.132477 54170.214844 186.054977 126708.695312 187.147888 65703.898438 189.163269 44082.804688 193.122253 51447.035156 195.136139 32874.460938 195.841202 18395.601562 197.132431 28017.330078 199.148315 33390.757812 201.163879 89903.4375 203.14267 23792.621094 203.180298 34352.296875 204.065308 3124916.0 207.137253 30695.849609 209.153458 23822.966797 211.148331 74616.960938 213.161621 19626.09375 215.179092 139699.3125 217.194672 26011.410156 221.091812 711466.1875 221.152435 78338.148438 225.162979 55201.109375 229.158356 28960.986328 229.195068 42236.421875 235.168777 31403.679688 243.172333 24895.029297 247.169235 116239.90625 249.184036 18778.621094 261.184753 99696.695312 275.199768 68309.789062 287.20343 17873.117188 311.271942 31617.679688 320.327484 15920.006836 321.257751 35949.84375 339.26593 38446.667969 355.263 112498.15625 357.278503 332583.0 402.764557 16592.599609 430.29364 51745.859375 448.305084 154013.375 508.56424 17888.65625 577.360107 26636.427734 595.373291 1279840.75 595.47229 28103.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016341678 PEPMASS=595.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1 INCHIAUX=XGNBMIAQSKUZSE-DMSSYRQGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341678 SCANS=11 51.01561 8227.498047 55.054901 25373.6875 64.151222 27867.189453 66.14872 9691.219727 66.152458 100113.960938 67.051987 5913.494141 67.055008 70041.148438 69.070396 27549.115234 74.024292 6855.50293 76.039749 8475.004883 79.054909 61912.433594 81.070503 199819.234375 83.049469 12370.448242 83.086052 61655.578125 85.065514 31390.261719 85.06974 4986.004883 87.099571 5411.342773 91.054764 65392.636719 92.552841 26598.705078 93.070328 155711.359375 95.049606 6729.741211 95.079628 7339.637207 95.08596 245180.578125 95.09211 10158.805664 96.313637 5948.569824 97.065018 11450.541016 97.101402 6293.919434 99.044518 32906.253906 101.060158 31961.970703 103.054497 18780.570312 105.070198 185427.609375 106.065331 12856.769531 107.085823 250444.796875 109.065086 16483.486328 109.094231 10911.847656 109.101463 203120.4375 114.055397 5918.42041 115.054413 12638.036133 117.057152 12192.789062 117.069817 25210.650391 118.008942 5433.59668 119.085678 269631.59375 119.091782 3614.287598 119.094452 8193.955078 120.080742 23273.033203 121.064621 8210.791992 121.101273 242637.625 121.108261 4874.485352 121.110069 7936.853027 123.080276 19412.673828 123.116913 41050.777344 125.095596 9295.94043 127.075279 22949.853516 129.06926 7823.119141 130.06456 12920.460938 131.049042 19380.322266 131.085495 81100.195312 132.080917 39343.835938 133.051926 24428.789062 133.064072 9925.239258 133.101105 241580.515625 134.059937 327892.59375 135.080093 28349.607422 135.11676 218422.890625 135.12532 4858.783203 137.095932 7251.571777 137.132019 9933.270508 141.091217 10919.005859 143.084915 35796.164062 145.101028 164801.421875 146.059784 26336.861328 146.108643 8393.933594 147.079453 8651.527344 147.116669 295678.90625 147.128387 14691.032227 148.075531 1090146.0 148.840073 7166.157227 149.096451 39083.261719 149.121033 11563.027344 149.132401 185604.28125 149.144424 11285.890625 151.111572 8586.236328 153.090866 21975.458984 155.085464 25398.126953 157.101044 58606.070312 158.059921 98612.0625 159.067444 35746.746094 159.079422 6739.567871 159.11673 178276.9375 160.039062 19008.449219 160.07547 336183.78125 161.095779 8708.146484 161.132339 229612.1875 161.142639 4075.286865 162.054733 1412367.0 163.111588 23046.498047 163.14798 86063.445312 165.090164 11418.847656 167.106613 37420.808594 169.100967 49239.269531 171.116501 60996.761719 173.094681 9105.182617 173.132156 93853.890625 175.086456 95699.375 175.111526 22814.71875 175.147873 103730.328125 176.069183 9910.492188 177.127182 45042.882812 177.163254 25548.744141 179.106842 18722.59375 181.122299 37112.820312 183.116714 37405.378906 185.132202 73535.984375 186.054794 130444.5 187.112152 8964.27832 187.147842 93347.265625 189.127411 26814.503906 189.163376 43717.519531 191.107117 8752.003906 191.143997 6405.064453 193.122299 54864.058594 195.118408 9882.817383 195.13768 44237.996094 196.124527 19366.892578 197.132614 29331.744141 199.148026 40715.253906 201.127121 11208.461914 201.163574 107669.015625 203.142624 26382.740234 203.179703 42088.359375 204.065338 3418357.25 204.105255 22113.144531 205.157074 9421.070312 207.137085 42276.042969 209.133911 13050.21582 209.153305 20935.677734 211.147903 95832.429688 213.163116 39008.832031 215.145172 11184.568359 215.179306 150676.859375 217.159424 11900.924805 217.195267 29729.0 221.091736 659611.125 221.15242 66185.632812 223.169266 11386.322266 225.163895 54724.128906 227.144135 7332.525391 227.179153 24310.326172 229.158585 45960.894531 229.194382 40612.507812 233.153641 26304.371094 235.1689 44880.941406 237.162903 11454.660156 239.17926 21891.71875 241.194672 19314.935547 243.174591 21119.734375 243.210602 31373.609375 244.763596 6068.579102 245.152847 11217.817383 247.168945 131910.953125 249.185165 32693.443359 249.831619 5970.355469 253.193878 8832.59375 255.174927 6743.401367 255.209885 8808.893555 257.18988 14097.766602 257.225983 10601.115234 257.940552 6175.981445 261.184235 101955.265625 263.200745 7994.411621 273.184204 6285.847656 275.200256 65850.8125 289.216309 13581.549805 295.206573 10167.168945 295.241638 6251.592773 296.067932 6136.446289 297.222961 6110.844238 297.256775 6496.712402 301.216736 18444.488281 311.273102 21616.074219 313.2164 61312.945312 319.242889 12688.640625 321.257172 37694.082031 337.252625 16467.892578 339.268951 34838.128906 355.262695 110391.828125 357.232513 12368.19043 357.278198 362756.03125 374.304596 113108.164062 374.348602 10134.874023 384.287994 10835.65625 392.316376 37511.335938 412.285004 64482.300781 430.294586 473691.875 448.302246 14060.452148 531.356262 26539.173828 549.368408 20364.322266 559.345398 7525.849609 560.336426 21480.589844 577.362732 477872.0 595.373474 1759314.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341679 PEPMASS=617.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(4-9-31(40)41)25-6-7-26-32-27(11-13-35(25,26)3)34(2)12-10-22(15-21(34)16-30(32)39)37-29(33(42)43)14-20-18-36-28-8-5-23(38)17-24(20)28/h5,8,17-19,21-22,25-27,29-30,32,36-39H,4,6-7,9-16H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,25-,26+,27+,29+,30-,32+,34+,35-/m1/s1 INCHIAUX=XGNBMIAQSKUZSE-DMSSYRQGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341679 SCANS=12 55.626659 2547.21167 60.444401 2526.128906 61.202068 2441.891846 61.955799 2793.141602 65.666107 2736.224609 68.594994 20554.876953 69.613777 2808.107178 77.769867 3176.268799 78.341339 2779.037109 80.114372 2823.608154 83.416328 3407.950928 83.42836 2642.891357 92.548309 5243.756836 92.554382 8610.614258 149.695831 2931.769287 161.017548 3405.368164 177.812088 2917.44165 179.359894 3447.752197 186.987625 3127.189697 188.960114 3011.909912 197.796982 3439.926758 198.052124 70685.9375 226.047318 52917.976562 226.068192 4864.000977 243.073212 30429.117188 407.124084 3341.16626 414.297241 128479.296875 426.296722 55060.140625 432.304718 15369.574219 444.308533 3856.304199 470.28891 7195.860352 518.556763 3477.181885 545.475647 3351.051758 571.349915 14487.450195 573.364929 5167.852539 617.355408 380915.1875 618.356506 4223.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016341680 PEPMASS=506.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO5/c1-19(8-11-27(35)36)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(17-20(29)18-25(28)32)31-16-6-4-5-7-26(33)34/h19-25,28,31-32H,4-18H2,1-3H3,(H,33,34)(H,35,36)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=PRZQTFJHESBUNE-BKZQEFDESA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341680 SCANS=13 54.77039 14688.630859 55.054932 35075.824219 56.26178 44246.496094 56.264709 407043.65625 67.055008 103976.203125 69.070518 159425.140625 73.065353 27364.929688 79.054863 183320.4375 81.070457 244207.375 83.049461 17598.205078 83.086037 81263.3125 83.887939 16660.451172 85.065331 26563.550781 91.054604 71619.367188 91.335457 15755.790039 92.553413 85513.46875 93.066116 16161.890625 93.070427 185974.265625 95.085953 257481.78125 95.539093 17203.890625 96.081139 84631.820312 97.065239 98207.945312 97.101883 19646.638672 99.044273 40055.925781 101.060089 34144.550781 105.033417 24811.669922 105.070267 186901.03125 107.085854 320808.71875 109.064796 29559.974609 109.101402 318853.375 114.08342 25266.271484 114.091583 971525.8125 115.075592 139633.84375 117.070183 26797.265625 119.085617 302526.78125 121.101196 249401.28125 123.116966 61589.429688 127.075073 28203.324219 131.085541 73737.476562 132.101807 1576173.625 133.100998 335835.09375 135.080368 24661.427734 135.116684 306600.625 143.08548 45942.613281 145.101273 140972.640625 147.116653 471830.40625 149.095963 39136.582031 149.132324 223748.734375 153.091003 26986.267578 157.100586 49431.972656 159.116714 132171.3125 161.096588 22174.191406 161.132324 301324.25 163.111908 46264.722656 163.148056 146172.0625 167.106232 25317.867188 169.101013 57234.484375 171.116547 25694.046875 173.132812 79771.453125 175.111374 54383.980469 175.147751 167900.953125 177.126892 53431.957031 177.164597 27856.117188 181.122833 53489.578125 183.11615 43110.328125 185.132477 45486.566406 187.111908 24811.207031 187.148087 100534.390625 189.127533 44219.289062 189.164062 76097.148438 193.121368 91394.367188 195.137741 56194.753906 196.126648 18831.359375 197.132553 32579.019531 199.148056 29802.822266 201.163467 163033.9375 203.143692 59468.496094 207.138092 70420.109375 209.154205 22216.142578 211.147568 111777.351562 213.163483 34254.140625 215.179474 181583.75 217.195038 52868.136719 221.153427 84744.0625 223.169464 29367.175781 225.163315 71717.101562 229.1586 61179.363281 229.195496 54441.894531 233.154388 21095.960938 235.169388 66760.179688 239.178391 47234.882812 243.173843 45296.757812 243.209869 43691.132812 244.652191 17572.888672 247.168106 169661.171875 249.185715 37636.84375 261.184448 172885.625 275.199677 68557.757812 301.216278 24130.605469 304.611542 21509.480469 317.941956 19084.556641 321.256836 53006.730469 339.26825 21948.466797 357.278198 413854.40625 488.371887 65178.285156 506.383453 7602245.0 506.538452 57717.566406 507.386719 34351.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016341681 PEPMASS=506.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO5/c1-19(8-11-27(35)36)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(17-20(29)18-25(28)32)31-16-6-4-5-7-26(33)34/h19-25,28,31-32H,4-18H2,1-3H3,(H,33,34)(H,35,36)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=PRZQTFJHESBUNE-BKZQEFDESA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341681 SCANS=14 54.263531 134220.3125 55.055031 87306.8125 56.261742 96995.734375 56.264709 919596.9375 67.054932 206467.578125 69.070717 221234.390625 73.065407 58481.941406 74.103203 41250.671875 75.138947 34370.121094 79.054993 241140.484375 81.06591 63011.707031 81.070419 524765.1875 83.049797 38128.980469 83.085983 168134.140625 85.06546 57875.832031 91.054817 106974.140625 92.552383 272919.96875 93.070297 392018.625 95.085907 678190.9375 96.081078 171803.640625 96.337517 40124.117188 97.065117 158280.296875 97.102043 41798.875 99.044533 57802.039062 101.060028 93299.820312 105.070183 412563.40625 107.085907 631348.375 109.065117 42227.140625 109.101479 686576.0625 114.091568 1518083.75 114.097473 32717.115234 115.075592 198561.03125 116.400131 36458.597656 117.069893 44945.355469 119.085632 549921.0625 121.101311 569502.3125 123.116791 100041.671875 124.77269 48801.308594 126.593941 92731.867188 127.075691 67830.492188 131.085495 137908.484375 132.093994 38856.496094 132.101822 2652487.0 133.101028 604684.0 135.080627 65965.28125 135.116837 659258.0625 136.788101 40273.644531 137.09552 53564.980469 143.084976 60163.339844 145.101028 351423.71875 147.116623 868376.5 149.095657 67201.359375 149.132294 518304.28125 153.090973 53833.558594 156.093155 42430.15625 157.101044 77454.96875 159.116531 325191.3125 161.132278 457914.34375 163.147461 281444.5625 167.106567 74510.132812 169.101517 111407.054688 171.116913 58029.1875 173.132553 229848.734375 175.11171 125398.476562 175.147781 289896.6875 177.12706 103118.859375 177.164169 79341.046875 181.122696 120853.171875 183.11731 69025.671875 185.132874 89116.078125 187.147369 256816.9375 189.126923 50808.886719 189.164246 91050.960938 193.122665 138926.3125 195.138062 160926.90625 197.132828 71292.335938 199.148407 77481.039062 201.163788 304641.09375 203.143204 87127.453125 203.179581 73536.796875 207.137634 114587.96875 211.147873 234862.71875 213.164459 61941.398438 215.142517 43343.054688 215.179779 284225.90625 217.194305 81434.125 221.134155 40049.195312 221.152634 193944.40625 224.777222 44422.753906 225.163666 152581.359375 229.158203 90437.929688 229.194763 99322.101562 233.153885 60060.195312 235.168488 76700.445312 243.174179 47106.464844 243.211578 88926.585938 247.168121 263794.40625 249.184235 129236.84375 261.184601 242195.59375 275.200714 177777.390625 296.953186 45643.191406 311.273224 80243.601562 321.25708 69581.03125 357.278046 399960.1875 488.372894 2567738.25 506.053009 49378.191406 506.228821 127952.273438 506.383545 17304504.0 507.387115 49625.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016341682 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 INCHIAUX=HQPDTQLDJOZSME-KMLBROJNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341682 SCANS=15 53.552139 23927.642578 55.05497 115950.742188 56.05024 32363.048828 60.599239 205613.859375 62.59692 95316.523438 62.600471 776261.25 67.054909 236562.703125 69.070488 115812.132812 73.028221 31883.515625 76.110909 28133.888672 79.054939 167567.34375 81.066193 40374.023438 81.070511 557278.875 83.04969 33087.46875 83.086166 194594.578125 84.08136 2232088.5 85.065323 126510.71875 86.355141 29487.857422 91.054764 180302.359375 92.550072 165772.671875 93.070374 488222.3125 95.08033 65408.113281 95.085991 716784.3125 97.279861 29803.75 98.639847 38201.945312 99.044533 91683.0625 101.060158 107384.945312 101.107468 114608.671875 102.09259 38915.742188 105.070236 549131.75 107.078331 33867.769531 107.08577 707344.3125 109.065063 77890.054688 109.101418 664113.125 111.090927 36082.433594 112.075768 72937.585938 116.724617 38879.695312 117.069893 79691.398438 119.072693 35403.269531 119.085663 770131.9375 121.101219 579489.5 123.080482 78487.039062 123.116997 151878.75 126.091408 436709.75 127.075043 42731.097656 128.070786 60641.304688 129.102219 3363416.5 130.076752 60591.539062 130.086334 995535.375 131.08548 198612.6875 133.10112 694815.125 135.080063 91699.109375 135.116638 719614.375 138.304123 32472.769531 140.198868 33010.15625 140.849243 58410.226562 143.085434 74920.257812 145.101059 328356.71875 147.116455 978223.3125 149.0961 126052.484375 149.132355 507292.21875 153.090668 73585.515625 153.101715 284069.78125 154.086029 75611.21875 157.10141 75620.335938 159.116608 396266.71875 161.096756 45579.214844 161.132385 607599.5625 161.160828 32690.339844 163.111771 75294.859375 163.135757 54039.214844 163.147415 263577.25 167.106796 55526.128906 169.100754 90713.210938 171.112656 477383.96875 172.096756 417496.03125 173.097305 32253.945312 173.132401 280331.9375 175.111862 119447.632812 175.147812 256015.59375 177.127289 106623.265625 177.163208 67495.539062 178.751678 32995.363281 179.106079 44334.390625 181.122147 72885.789062 183.116623 97653.21875 185.132126 183307.4375 187.147537 217092.40625 189.087814 41267.347656 189.108597 67993.757812 189.123199 3691123.75 189.163651 111171.90625 191.144348 44613.609375 193.122437 130926.1875 194.141769 34295.816406 195.12088 32584.175781 195.138458 129446.820312 197.132751 78894.640625 199.148056 81592.484375 201.163361 254755.453125 203.143387 106502.71875 203.179398 49755.257812 207.137695 107270.546875 209.153671 46068.308594 209.695389 41493.386719 211.147659 233465.40625 213.164398 36470.074219 215.143631 40601.726562 215.179245 354836.59375 217.194199 40886.253906 221.153 211332.484375 225.163757 148982.0 229.158951 107554.625 229.195068 69919.140625 235.169937 89566.601562 239.178146 53875.769531 243.174622 60454.945312 243.211182 53384.546875 247.168564 263818.4375 249.184372 73089.84375 257.043671 36983.9375 261.18457 157316.671875 275.200348 87488.648438 321.260529 42753.230469 339.266907 47845.625 357.278748 378564.375 401.312164 33781.867188 434.429657 35913.453125 440.352356 89855.9375 545.394348 4145001.75 545.481201 63596.625 563.223633 121596.632812 563.404907 14481996.0 564.406067 111950.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016341683 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 INCHIAUX=HQPDTQLDJOZSME-KMLBROJNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341683 SCANS=16 55.054989 35257.804688 58.027611 13647.111328 60.59893 17009.328125 61.46669 12385.086914 62.59684 26218.384766 62.600281 309797.90625 63.986851 12006.052734 66.372803 12302.856445 67.055138 91291.335938 67.281616 13492.808594 69.070427 35529.273438 73.262001 13046.487305 79.054657 66422.148438 81.070541 187326.453125 81.93058 13286.736328 83.049889 14318.292969 83.085876 47758.539062 84.081352 1017673.4375 85.065102 65802.796875 91.05442 65207.457031 92.548767 34607.457031 92.554863 23436.501953 93.070396 172977.640625 95.080307 19886.259766 95.085938 241953.484375 97.101799 15512.527344 99.044533 24180.408203 101.059891 33923.667969 101.107132 44809.519531 102.09169 14857.038086 105.070183 153566.90625 107.085739 217055.25 109.065117 25094.884766 109.10141 267901.8125 110.257637 12937.80957 112.075668 22827.078125 117.070023 20183.777344 119.078003 14766.355469 119.08567 211600.921875 121.101311 235190.125 123.080299 21483.0625 123.116829 41999.277344 126.091362 159773.796875 127.075394 18179.748047 127.203529 14973.959961 129.102219 1448895.0 129.110123 20712.345703 130.076889 32487.900391 130.086212 432434.3125 131.085175 54259.351562 133.101166 226849.59375 135.07991 18618.320312 135.11673 215550.25 137.096222 16518.166016 140.847824 22211.068359 142.464752 14676.208984 143.085068 34568.058594 144.051819 13278.324219 145.100815 136580.78125 147.116455 386523.8125 147.164291 13360.87207 149.132462 176277.75 153.090698 24571.132812 153.102051 147065.671875 154.085022 15496.537109 157.101089 40791.996094 159.11676 134526.5 161.095474 24827.0625 161.132309 211666.859375 163.110641 27829.953125 163.147629 95777.164062 169.101074 42054.207031 171.112686 131367.453125 172.096542 135960.90625 173.132309 93676.25 175.111526 25548.125 175.147964 106993.84375 177.163452 22550.951172 179.105896 16493.576172 181.123093 22240.373047 183.117004 25407.230469 185.132782 44888.464844 187.111984 24543.902344 187.14801 97021.671875 189.123169 1903087.75 189.161316 41987.824219 193.121796 55168.523438 195.137695 38356.59375 196.123383 19391.152344 197.132996 25376.267578 199.148087 26015.832031 201.162979 110707.710938 203.143021 24438.611328 203.17955 37851.796875 207.137085 44184.316406 209.152603 27278.720703 211.147568 121158.140625 215.142441 19427.087891 215.179031 116797.484375 217.194244 22955.154297 221.15361 46896.039062 225.16333 46154.328125 229.157776 38469.238281 229.194962 19581.607422 235.168762 27201.931641 237.701401 15683.891602 239.179337 25745.697266 243.174133 16368.769531 243.209656 28227.144531 247.168671 105379.585938 249.184738 21703.363281 261.18515 91950.804688 275.199554 47244.929688 279.43634 16386.412109 311.272278 23986.400391 321.257507 33403.636719 323.096161 16533.595703 357.277344 164244.953125 372.733826 16760.613281 545.394836 268140.21875 563.404785 5586154.0 564.409973 44032.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016341684 PEPMASS=585.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-19(8-11-28(37)38)23-9-10-24-29-25(13-15-32(23,24)4)31(3)14-12-22(17-21(31)18-27(29)36)33-16-6-5-7-26(30(39)40)34-20(2)35/h19,21-27,29,33,36H,5-18H2,1-4H3,(H,34,35)(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26+,27-,29+,31+,32-/m1/s1 INCHIAUX=HQPDTQLDJOZSME-KMLBROJNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341684 SCANS=17 52.648319 3288.999268 58.373482 3332.87915 59.56192 3356.798828 65.039101 9539.782227 65.04287 47463.121094 91.054626 4348.827637 92.442261 3209.137451 92.551697 26341.708984 151.074432 6980.987793 151.084854 9786.615234 159.214401 3797.127441 193.101624 4153.972168 194.078461 37279.046875 211.105286 24384.583984 480.341248 6778.667969 497.369629 37681.886719 507.352478 8675.152344 525.365784 78190.976562 526.35791 5237.532227 542.382507 4308.675293 567.374817 22600.203125 585.386414 890698.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341685 PEPMASS=510.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C33H51NO3/c1-21(10-13-30(36)37)26-11-12-27-31-28(15-17-33(26,27)4)32(3)16-14-25(19-24(32)20-29(31)35)34-22(2)18-23-8-6-5-7-9-23/h5-9,21-22,24-29,31,34-35H,10-20H2,1-4H3,(H,36,37)/t21-,22?,24+,25?,26-,27+,28+,29-,31+,32+,33-/m1/s1 INCHIAUX=CGJWJTRTFBOVND-JFRKGVCMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341685 SCANS=18 53.74892 2189.381836 53.850788 2182.869385 56.710251 10745.111328 60.0089 3261.490234 67.342369 2691.620605 81.070389 11619.857422 83.086273 3417.678955 91.054733 54637.339844 92.551933 14447.570312 93.070221 6208.452637 94.493988 2720.249756 95.0858 11939.750977 101.059601 4466.537598 105.070084 9936.52832 107.086113 14270.837891 109.101486 8548.259766 119.085571 59294.339844 121.10144 12553.179688 123.117493 2859.47998 133.100662 14112.611328 135.116806 12347.983398 136.111893 36312.742188 145.101059 7325.158203 147.116425 16049.195312 149.132309 9374.288086 159.116501 8643.0625 161.132019 8210.737305 163.14772 3850.602539 173.132889 3718.594727 175.146988 3341.314453 177.127335 3156.42334 185.13208 3249.991455 187.148422 3330.019531 195.138489 3161.119629 201.162537 5430.583008 211.147964 4595.300293 215.179932 8789.161133 218.818726 3214.45752 229.194244 3613.071045 261.184937 4115.92334 280.086823 4078.481689 308.133179 3050.810059 357.27771 8366.991211 424.135101 3596.166992 477.130829 3901.555908 492.380951 8278.945312 510.393555 240487.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016341686 PEPMASS=510.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C33H51NO3/c1-21(10-13-30(36)37)26-11-12-27-31-28(15-17-33(26,27)4)32(3)16-14-25(19-24(32)20-29(31)35)34-22(2)18-23-8-6-5-7-9-23/h5-9,21-22,24-29,31,34-35H,10-20H2,1-4H3,(H,36,37)/t21-,22?,24+,25?,26-,27+,28+,29-,31+,32+,33-/m1/s1 INCHIAUX=CGJWJTRTFBOVND-JFRKGVCMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341686 SCANS=19 52.16338 4858.644043 55.05497 14967.602539 56.7103 109893.210938 57.243912 4908.910156 57.842758 4698.432617 67.055054 39347.601562 68.931168 4892.956055 69.07074 11903.15625 70.642738 4919.897949 79.054771 25449.816406 80.16745 4576.557617 81.070488 90430.132812 83.086037 24992.228516 85.065353 18964.279297 91.04644 7126.353027 91.054749 535707.3125 91.059441 6759.816406 92.548576 22676.714844 92.555122 16301.772461 93.070374 68744.46875 95.080383 8177.458008 95.086037 108702.953125 101.060204 15192.388672 105.033241 5791.572754 105.070213 93850.820312 106.072937 7362.621094 107.079063 9722.146484 107.085854 112432.195312 107.09317 7557.339355 109.065086 7783.428223 109.094353 8133.770996 109.101479 119018.46875 115.05304 5768.564453 117.069946 9698.660156 119.07682 10619.578125 119.085693 670980.25 120.080544 28258.865234 121.064957 6623.648438 121.084488 15477.895508 121.101334 99526.789062 121.109413 11073.365234 123.080276 13926.645508 123.117027 18336.658203 127.075073 10562.152344 127.595818 6590.25293 131.085648 29996.587891 133.091537 6580.48877 133.101318 93683.679688 133.814697 5746.600098 135.116684 112404.390625 136.111984 425116.46875 137.096359 6756.270508 141.090958 6716.481934 143.085953 10008.675781 145.101303 54471.792969 147.11673 157067.21875 149.09581 15332.611328 149.132599 83353.585938 153.091339 11728.236328 154.697205 5871.131836 157.101135 12678.953125 159.116821 55231.214844 161.096146 6578.137207 161.132492 114712.546875 163.111694 10831.040039 163.148056 48929.992188 165.090164 6419.165039 167.106308 12780.0 169.101151 23318.9375 171.116379 11315.796875 173.096085 5873.277344 173.132645 41051.703125 175.111664 19897.398438 175.147842 44530.371094 177.12706 14232.37793 177.163208 12222.449219 179.107651 9227.612305 181.122192 19618.617188 183.117035 14042.727539 185.132156 15946.641602 187.111969 9469.163086 187.148407 47053.78125 187.414841 5420.146973 189.127579 12058.135742 189.163193 24396.943359 191.104675 8630.112305 193.121582 37446.984375 195.137909 19389.226562 197.132339 11774.823242 199.147354 13172.796875 201.163361 64615.316406 203.178833 17040.539062 207.137543 31036.308594 208.111862 16071.974609 209.154144 7814.918945 211.147736 43382.910156 215.179291 61942.0 217.194641 15940.154297 221.15274 27011.638672 223.169861 8245.044922 225.110687 6277.439453 225.163376 25362.609375 226.121857 7941.782227 227.178314 8682.134766 229.158615 23734.259766 229.195312 20744.212891 231.174957 7152.242188 235.169357 25130.058594 239.179306 8040.525879 243.174301 14225.308594 243.211731 15399.493164 247.168732 56923.382812 249.185394 15608.995117 261.184784 62132.140625 275.201355 26823.335938 285.160187 13597.837891 286.163788 13984.029297 287.167419 8522.105469 301.217773 7404.619629 311.27298 15358.492188 321.258545 17033.074219 339.267609 19623.388672 357.278015 137794.890625 484.6474 6298.883789 510.393799 2012917.625 511.395264 9915.182617 END IONS BEGIN IONS TITLE=CCMSLIB00016341687 PEPMASS=615.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N4O6/c1-20(5-8-30(41)42)24-6-7-25-31-26(10-13-34(24,25)3)33(2)12-9-22(15-21(33)16-28(31)39)36-14-11-29(40)37-27(32(43)44)17-23-18-35-19-38(23)4/h18-22,24-28,31,36,39H,5-17H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/t20-,21+,22?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1 INCHIAUX=NHXQPZUUPMFKNN-FETCPGJASA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341687 SCANS=20 55.054939 10608.933594 57.863338 4151.23291 61.387272 3202.761719 64.093781 3405.681641 66.377693 17124.451172 67.055023 22067.71875 68.050102 10117.678711 68.374977 9278.926758 68.378922 68240.0 69.070671 5274.30127 79.054718 16408.375 81.045486 4150.015625 81.070473 49959.742188 83.060913 9480.208984 83.086166 11252.441406 85.065247 8716.298828 87.975708 3277.264404 91.054649 15072.145508 92.551666 19001.195312 93.070419 44174.550781 95.060799 23909.722656 95.085922 60542.429688 96.06237 4286.210938 96.068604 78869.125 97.076576 30808.279297 99.044418 4032.271729 101.060463 8067.362305 105.070183 57211.625 107.060593 9744.881836 107.085831 59836.628906 109.067383 2735.473145 109.076286 740234.875 109.101173 58287.824219 110.071632 8562.548828 112.039673 7428.748047 117.070007 4379.43457 119.077713 5626.724121 119.085716 73386.148438 121.101334 49995.15625 122.071533 5174.741211 123.080421 5404.028809 123.092407 4417.146973 123.116524 7553.776855 124.08696 74418.117188 125.071083 16342.717773 125.122147 3617.025146 126.102592 235019.875 127.075401 7258.960449 131.085587 19443.808594 133.101135 66489.015625 135.055557 15545.731445 135.080856 6497.27832 135.116653 48568.898438 136.086685 4489.565918 143.085892 9657.822266 145.101059 37764.167969 147.080002 6892.830566 147.116638 75409.976562 148.086349 8060.561035 149.095749 7593.355957 149.132401 38538.949219 150.102341 67312.015625 151.086304 10389.248047 152.081573 6629.495117 153.065704 212534.65625 153.090927 5804.891602 157.101349 12554.384766 159.116364 40463.304688 160.04277 6863.833496 161.132324 55143.976562 163.147568 18567.513672 166.097137 29665.345703 167.106995 8306.621094 168.1129 165673.3125 169.101059 9680.124023 170.092194 499840.1875 170.26886 3649.018311 171.116867 11625.075195 173.132294 19886.728516 175.111649 7233.85498 175.147812 15338.77832 177.126999 9069.931641 177.163132 4936.486816 179.128906 20121.636719 180.112854 71597.695312 183.117203 9591.522461 185.132324 12387.473633 187.148193 17755.851562 189.163666 10225.082031 193.122467 8575.479492 194.092422 82195.132812 195.138123 6740.506348 197.139725 86914.515625 199.148376 9797.274414 201.162994 20443.765625 203.142914 8605.240234 203.178207 4492.40332 207.137711 7024.700684 211.147873 21698.458984 212.086227 11761.879883 212.102661 790096.4375 213.104706 3980.625244 215.179062 18450.40625 216.294769 4343.586426 221.153854 8653.779297 223.119217 7286.562988 224.102585 224247.046875 225.163574 7821.952148 229.159775 6603.810059 229.193802 6077.409668 241.110077 16909.523438 241.129074 911557.8125 242.130508 4913.304199 243.20845 5279.935547 247.169174 20633.115234 261.18457 11695.525391 313.217346 5927.944824 344.076355 3916.308838 355.264954 6906.364746 357.278839 16978.880859 386.304901 49589.5 446.325897 7078.729004 500.887695 4386.0 525.225647 4255.171875 597.400391 330050.5 597.472717 5364.928223 598.405212 6339.166016 615.410828 1259728.125 616.416504 29386.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016341688 PEPMASS=615.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N4O6/c1-20(5-8-30(41)42)24-6-7-25-31-26(10-13-34(24,25)3)33(2)12-9-22(15-21(33)16-28(31)39)36-14-11-29(40)37-27(32(43)44)17-23-18-35-19-38(23)4/h18-22,24-28,31,36,39H,5-17H2,1-4H3,(H,37,40)(H,41,42)(H,43,44)/t20-,21+,22?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1 INCHIAUX=NHXQPZUUPMFKNN-FETCPGJASA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341688 SCANS=21 53.067478 2354.938232 61.050152 2917.852295 68.378647 3265.545898 78.94371 3248.651855 82.758797 3087.923584 92.548752 8138.626465 92.554733 6857.393066 104.519623 2720.214844 107.085968 3289.987793 107.790352 3114.776611 109.076286 27826.621094 109.101097 4156.599609 110.07135 4917.573242 119.085251 3456.864746 124.086746 4776.605469 126.102669 8510.575195 135.116486 3926.795898 139.213593 2711.388184 145.076035 23201.677734 146.412231 3087.559814 146.939438 2748.303955 150.101822 4785.663574 153.065491 6580.686523 168.112595 4202.989746 170.092087 21078.023438 180.07724 4684.05957 180.112061 3149.627441 181.108368 3398.015137 197.139084 3457.469238 201.16806 3351.486084 212.102707 27665.46875 224.102646 16355.210938 241.12915 77313.125 265.133026 21340.011719 271.421356 3188.067139 288.060181 3105.738037 537.067749 3657.822021 568.3797 11991.068359 580.867004 3468.794922 597.405334 7845.529297 615.411072 88308.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341689 PEPMASS=669.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1 INCHIAUX=VVKLMBCYTNXFFB-LWNSIACCSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341689 SCANS=22 55.054981 13846.444336 55.428921 9569.74707 64.316597 9611.754883 67.054893 31975.177734 69.070663 12094.15625 74.378723 23617.464844 79.054977 30774.138672 81.070503 78978.554688 83.086029 22700.771484 85.065369 17389.322266 88.039803 88113.953125 91.05484 88857.265625 92.54866 27987.050781 92.554573 27148.113281 93.070328 73307.140625 95.085999 104952.484375 99.044327 12684.500977 101.060081 19518.189453 103.054962 19951.759766 105.07029 89402.40625 107.085777 114921.78125 109.101486 99617.867188 113.471764 11025.573242 119.085709 121574.726562 120.080948 920621.9375 121.065117 71280.054688 121.101227 124296.375 123.116508 24487.482422 130.065262 66470.492188 131.049042 32336.388672 131.085663 38517.089844 133.101166 121202.617188 135.116898 128707.421875 137.09581 12040.75293 144.080383 13317.575195 145.101242 73766.382812 147.116623 139955.171875 149.09581 15690.112305 149.132309 78578.265625 157.101257 17393.033203 159.116653 54785.476562 161.132278 114038.601562 163.075363 49817.082031 163.148163 41251.175781 169.101379 30169.201172 171.116714 21089.644531 172.075272 57662.949219 173.132706 53157.191406 175.086578 274058.90625 175.111176 16558.357422 175.148117 48337.230469 180.085159 22796.46875 180.089798 14561.739258 180.101669 890509.0625 180.118179 21292.193359 181.121368 20330.148438 182.060333 38299.449219 183.116669 19565.378906 185.132141 22574.958984 187.148026 38353.347656 189.102554 16518.179688 189.163712 22911.484375 190.085541 56890.152344 193.122452 26462.482422 195.137238 20988.951172 197.133102 27345.021484 200.070435 299372.84375 201.163742 42166.726562 203.143494 18441.976562 207.137543 24249.380859 209.153076 17812.974609 211.147156 51462.738281 215.178818 72736.796875 217.096161 64306.675781 217.194946 14032.712891 218.081284 31929.464844 221.153519 25776.330078 225.163773 34443.339844 228.065781 18321.708984 229.158859 29453.130859 229.195129 27431.439453 235.082916 22975.316406 235.08815 11756.239258 235.107407 681429.3125 235.131836 14437.227539 235.169601 13906.642578 243.17395 27283.878906 243.213409 14574.148438 245.091629 104027.75 247.169327 76178.59375 260.0914 217313.75 261.184723 67077.40625 263.102295 85728.664062 275.200531 29599.744141 277.117981 244781.40625 278.103119 14342.963867 295.101776 8987.786133 295.12851 829077.5 321.255676 14810.660156 334.798737 12593.966797 339.267181 14110.384766 355.265289 13555.836914 357.278229 145953.90625 462.320282 92173.21875 551.536621 16520.457031 609.388367 32243.589844 651.401001 74989.070312 665.322388 12059.760742 669.319153 8817.357422 669.40979 445263.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016341690 PEPMASS=669.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1 INCHIAUX=VVKLMBCYTNXFFB-LWNSIACCSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341690 SCANS=23 54.0308 2653.589111 67.055069 5436.668457 67.369583 3001.861572 68.209541 2933.571045 79.054909 5202.104492 81.070343 12967.560547 88.039742 8687.445312 91.054543 10081.801758 92.550797 16430.853516 92.555847 4226.51416 93.070213 9516.521484 94.977676 3044.064209 95.08593 12946.868164 100.219749 3479.437012 102.554108 3128.880127 105.063828 2795.922119 105.06987 17784.078125 107.085854 16549.787109 109.10144 15745.579102 116.990829 2981.177734 119.085533 12910.363281 120.080917 74140.820312 121.064957 4343.099609 121.101128 14511.951172 130.065079 6286.280273 133.100922 15760.517578 135.116592 15183.139648 145.100983 12790.619141 147.116516 18777.179688 149.132477 11242.106445 159.116333 8590.509766 159.958649 3462.642578 161.132553 13785.786133 163.148193 3502.4646 169.100876 3542.404297 175.086807 18576.548828 175.147522 5189.398438 180.101578 68232.554688 183.11763 3315.19458 185.13295 4786.017578 189.161835 3234.63208 200.070465 17969.417969 201.163467 7750.896973 215.178421 6408.57666 217.097031 5294.515137 235.107407 53469.738281 235.303467 3640.893555 245.092316 7368.047363 247.115936 4224.59082 247.168488 3988.296631 260.090668 17788.326172 263.102417 6344.463867 269.825531 3353.593506 277.116638 15692.913086 295.128571 59030.507812 357.27829 20944.857422 359.36908 4669.430176 400.316437 3819.528809 426.300568 6192.540527 444.309814 16571.296875 591.375244 14797.49707 651.400818 44621.308594 669.409119 38590.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016341691 PEPMASS=691.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C38H56N2O8/c1-22(10-13-32(42)43)26-11-12-27-34-28(15-17-38(26,27)3)37(2)16-14-25(19-24(37)20-31(34)41)39-29(21-33(44)45)35(46)40-30(36(47)48-4)18-23-8-6-5-7-9-23/h5-9,22,24-31,34,39,41H,10-21H2,1-4H3,(H,40,46)(H,42,43)(H,44,45)/t22-,24+,25?,26-,27+,28+,29?,30?,31-,34+,37+,38-/m1/s1 INCHIAUX=VVKLMBCYTNXFFB-LWNSIACCSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341691 SCANS=24 60.038799 3230.308594 74.957512 3296.311768 76.821388 31731.4375 92.549316 13537.833984 164.187469 3691.129395 202.083557 151989.53125 212.068817 4996.731445 250.093719 3554.726074 256.093903 69785.46875 295.114807 3424.680908 300.083588 95528.554688 317.111359 40588.722656 414.297943 6891.779297 440.312683 122714.023438 458.321991 4199.382812 631.370728 45309.960938 673.378906 8559.21875 691.391846 563482.0 692.388489 6620.479004 END IONS BEGIN IONS TITLE=CCMSLIB00016341692 PEPMASS=601.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O6/c1-19(4-7-29(40)41)23-5-6-24-30-25(9-12-33(23,24)3)32(2)11-8-21(14-20(32)15-27(30)38)35-13-10-28(39)37-26(31(42)43)16-22-17-34-18-36-22/h17-21,23-27,30,35,38H,4-16H2,1-3H3,(H,34,36)(H,37,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26?,27-,30+,32+,33-/m1/s1 INCHIAUX=YAGVMWZUDCMZRB-LRRVABTDSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341692 SCANS=25 51.729851 2332.304443 56.541821 2320.138916 60.514912 2556.96167 66.821579 10813.679688 76.072517 3211.184082 81.070763 4542.500977 83.060722 3481.080322 84.788193 3028.462158 87.40303 3546.012451 90.055458 4816.970215 92.552208 21404.787109 93.070503 4795.53418 95.060547 5989.3125 95.085892 8239.195312 105.070068 4113.672363 107.085808 6335.611328 108.799873 3095.354492 109.101738 6109.612305 110.063744 7552.851074 110.07151 178999.25 110.079376 3647.774902 119.085533 4130.651367 121.101227 7494.788574 122.071152 9097.673828 133.101135 6715.898926 135.117096 5885.425781 138.066254 5564.720703 139.009827 3023.631348 145.076172 3439.498535 147.116745 8146.98584 149.132111 4428.219727 152.081543 60941.773438 156.063843 6166.161133 156.07663 103139.8125 156.089172 6073.629883 159.639313 2974.952148 161.132523 4713.920898 164.081131 22233.818359 175.147644 5721.640137 179.720779 3085.963135 180.075989 27928.21875 181.107697 5627.677734 192.077072 5547.40918 198.087112 102549.75 198.105255 5876.737305 210.086807 58219.050781 210.106247 4427.707031 215.180023 3708.531982 227.11351 39614.941406 355.262024 6929.052246 370.445587 3373.273926 386.306244 6065.637695 404.314148 15615.844727 464.336304 47760.902344 464.942596 3730.17041 583.387878 4590.513672 601.395142 200243.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016341693 PEPMASS=601.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O6/c1-19(4-7-29(40)41)23-5-6-24-30-25(9-12-33(23,24)3)32(2)11-8-21(14-20(32)15-27(30)38)35-13-10-28(39)37-26(31(42)43)16-22-17-34-18-36-22/h17-21,23-27,30,35,38H,4-16H2,1-3H3,(H,34,36)(H,37,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26?,27-,30+,32+,33-/m1/s1 INCHIAUX=YAGVMWZUDCMZRB-LRRVABTDSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341693 SCANS=26 63.31501 2310.801758 66.275414 2786.576172 66.82164 17344.515625 69.135162 2517.59668 71.248123 2541.575928 72.629379 2814.193359 79.055038 3083.359375 81.070343 4825.123047 83.592484 3093.549072 85.825653 2776.048584 90.055313 5205.26416 90.331528 3135.279785 92.552887 16080.857422 93.070351 4773.162109 95.0606 9894.161133 95.085953 7893.904297 100.080673 3099.976807 105.070229 5709.104492 106.065491 5730.389648 107.085953 9905.457031 109.101318 7114.162109 110.071533 238602.765625 110.079353 7234.697754 117.414543 3119.161621 119.08577 9073.557617 121.101212 6063.542969 122.071587 5583.132324 133.101135 9313.197266 135.116653 7737.084473 138.06601 3912.824219 147.11673 10647.292969 149.132721 7944.604004 152.081665 95510.429688 156.07663 151577.03125 159.116455 6986.27832 159.142899 3295.672852 161.132431 7287.426758 164.081589 21347.115234 173.132111 3945.431152 175.147873 4654.941895 180.076248 35602.214844 180.089233 4097.035645 181.108276 8355.808594 187.148331 5035.598145 192.077026 5194.608398 198.087173 183438.453125 209.10321 5387.067383 210.086731 46917.117188 211.14917 4100.351074 215.179779 3439.285889 227.1138 26127.330078 247.169296 6176.41748 313.217194 5172.450195 355.262512 6526.306641 357.27951 6758.633789 386.303955 34507.996094 409.863953 3380.974365 428.025024 3406.161377 446.326294 21180.160156 464.335571 44694.65625 583.386047 23106.505859 601.395264 327219.5 601.495605 7439.897949 602.395752 4797.078613 END IONS BEGIN IONS TITLE=CCMSLIB00016341694 PEPMASS=550.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 INCHIAUX=QHWXSIWZOULDSQ-VPCMREIJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341694 SCANS=27 55.055031 8221.626953 57.260632 15508.842773 59.152439 11408.978516 59.261799 19578.001953 61.153641 27202.232422 63.477459 3412.577148 63.818611 2763.868896 67.054939 18878.152344 69.070534 5807.377441 70.06218 5374.794922 70.065857 122353.570312 77.964897 4090.108887 79.05468 14637.554688 81.070473 67928.0 83.085892 20193.478516 85.065323 5915.769531 86.060509 6162.187988 88.074997 3553.105713 91.054764 20201.123047 92.547813 6027.396973 92.55423 15850.088867 93.070343 44498.671875 95.080482 4671.175293 95.085968 76441.273438 99.044167 10107.266602 101.059967 11203.829102 104.049629 4234.981934 105.07019 50964.328125 107.079117 5129.35791 107.085869 77565.523438 109.065071 4657.1875 109.101357 71814.0 113.05938 4851.030273 113.071152 229589.890625 113.077103 3730.700195 113.079308 7638.522461 114.055222 32520.910156 114.091339 4828.99707 115.078857 4707.498535 115.08683 68538.320312 116.070709 44297.46875 117.069603 5480.342285 118.065109 5739.70752 119.077744 5734.657227 119.085663 78330.992188 120.08094 13831.450195 121.09314 5185.219238 121.101257 58701.148438 123.080147 4734.844238 123.116829 10586.569336 127.075256 8460.801758 129.070145 4465.45166 129.102097 4450.443848 130.065125 10012.18457 131.060379 5624.328125 131.085419 18197.453125 133.101166 75794.507812 135.07991 7305.52832 135.116699 85862.59375 137.13237 6926.39502 141.065933 7963.483887 141.09082 4029.175781 142.050003 6125.700684 143.086197 8877.272461 145.076157 25944.597656 145.100845 43615.226562 146.060013 6945.780273 147.080109 3801.51709 147.116684 107917.21875 149.096207 12960.270508 149.132355 73323.382812 151.075211 4775.51709 153.091187 6379.926758 155.085419 5839.138672 157.100632 14254.602539 159.076263 625305.625 159.11644 48761.242188 161.096756 4075.558838 161.132187 83723.992188 163.111984 9072.454102 163.148071 47688.355469 165.090485 6877.567383 167.106461 12552.447266 169.100204 19727.242188 171.116699 11788.99707 173.095795 4704.128906 173.132553 27575.519531 175.111588 18779.324219 175.147781 32126.894531 176.102615 91127.5625 177.127502 10360.976562 177.163177 10305.261719 179.106369 5982.32373 181.122223 13678.40625 183.116806 12366.100586 185.081848 18134.451172 185.132446 18537.777344 187.148499 28789.589844 189.126755 9724.460938 189.163483 19015.15625 190.311905 3479.892334 191.106689 3834.866699 193.12233 18415.384766 195.137802 23355.951172 196.124634 8158.859863 197.131805 11699.90918 199.148331 7773.545898 201.127792 3959.122559 201.163422 37028.339844 203.142929 12108.388672 203.179749 15720.314453 207.137741 17725.132812 209.153381 9514.892578 211.148117 37010.816406 213.164307 4963.275879 215.144348 6935.325195 215.179138 50869.5625 217.194717 10545.904297 221.153412 38137.664062 225.163483 18492.060547 229.15892 23029.695312 229.194992 15643.373047 233.153046 6424.506348 235.169617 14919.014648 239.179123 6923.548828 243.173691 10459.010742 243.210449 11750.735352 244.890823 4329.138184 247.168884 63066.859375 249.184097 13774.151367 257.188965 4564.923828 257.226227 7392.222168 261.184692 42609.769531 275.200165 33026.941406 289.144501 40852.269531 289.21637 6042.05127 301.21521 7020.856445 307.154266 48364.273438 307.185516 5300.337891 311.273102 9219.301758 315.231232 5710.615723 317.922821 3940.489746 321.258057 17432.767578 339.26709 16655.041016 357.278137 181454.6875 374.306335 13748.009766 377.176117 22717.013672 392.31662 4942.067871 395.187561 10742.943359 413.196747 22237.507812 471.357544 12561.500977 472.341431 21031.998047 489.368225 22542.916016 490.352417 8676.938477 507.380493 26375.511719 515.347412 293766.03125 532.374329 207099.125 533.239502 5530.068848 533.357849 344684.53125 550.384827 510492.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016341695 PEPMASS=550.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 INCHIAUX=QHWXSIWZOULDSQ-VPCMREIJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341695 SCANS=28 58.252159 2454.789551 58.49794 2378.324707 61.150879 3259.25293 61.153568 6159.532227 67.055229 3132.934326 70.065887 24650.064453 81.070557 8226.173828 91.054787 10959.498047 92.552193 13684.875977 93.070396 4956.73291 95.086166 8384.927734 105.070503 6747.230469 107.086037 9738.169922 109.101646 10748.833008 113.071091 45343.628906 114.05526 8527.624023 115.086746 13518.863281 116.071083 6565.356445 117.057358 6731.518066 119.049637 4509.605469 119.085953 12352.151367 119.888062 3074.856445 121.101318 8581.43457 122.73877 2811.039795 130.066391 2992.014893 131.085831 4294.088867 133.101074 6246.773926 135.117203 11685.004883 145.101166 3895.312256 147.116806 13280.790039 149.132324 9307.777344 151.075714 22274.949219 153.157547 2713.776855 159.063644 3631.339111 159.076233 156847.703125 159.116913 3820.317139 161.132782 9931.507812 163.148819 3866.771973 176.102722 52590.863281 201.163071 4647.813965 208.111359 20846.191406 211.148178 5304.171387 215.180664 7912.208984 226.122971 9682.453125 247.168701 6396.706543 249.181885 3230.516846 261.185699 4747.270996 265.118561 7875.552734 304.546753 2990.088135 311.275818 3737.544922 324.299072 3273.678711 325.138977 25824.365234 357.27652 19997.066406 363.22699 8180.55957 392.321808 3745.974609 507.376648 4274.661621 515.344116 3882.635986 532.376892 3782.419922 533.355225 33671.070312 547.974365 3046.220947 550.385986 130445.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016341696 PEPMASS=572.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N3O6/c1-17(6-9-25(35)36)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)34)33-23(27(37)38)5-4-14-32-28(31)39/h17-24,26,33-34H,4-16H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,39)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,29+,30-/m1/s1 INCHIAUX=QHWXSIWZOULDSQ-VPCMREIJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341696 SCANS=29 53.23032 2343.659668 58.817558 6464.777344 62.705021 2894.184082 63.596161 8593.735352 73.824257 2652.291992 76.818092 2700.52124 84.101913 2739.011963 92.548988 16112.466797 92.555656 9576.348633 104.582153 3097.132812 109.286507 2995.596436 137.609421 3285.940918 138.052444 75293.890625 138.062958 4449.513672 153.063278 26987.478516 181.058777 16713.810547 198.084869 12030.157227 214.437927 3601.157715 414.296692 39507.539062 483.355286 7034.085449 511.349548 11135.445312 512.333191 4846.138184 529.360535 119903.046875 554.348755 5431.10791 555.341858 7082.800293 572.365662 164841.171875 572.456726 4441.081543 END IONS BEGIN IONS TITLE=CCMSLIB00016341697 PEPMASS=558.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1 INCHIAUX=OTKZDSKUMWNHSX-ZTBLCBFYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341697 SCANS=30 54.727859 2360.953613 60.527512 2281.158447 62.039001 3130.46875 62.04192 9091.595703 63.02644 2472.893799 65.856323 2732.196777 81.070587 3953.789795 91.054832 10887.621094 92.548714 6745.797852 92.554619 6860.447266 93.070213 4768.899414 95.049393 4279.084473 95.086189 3904.023193 100.942062 3681.586182 105.070374 5899.678711 107.085983 6032.207031 109.06485 3041.896973 109.102341 3397.445068 110.752121 2626.997803 119.049149 7260.246094 119.08596 10275.552734 121.101219 4648.223145 121.551567 2597.859375 131.085373 3851.229248 133.101242 8073.529785 140.974869 2816.089844 145.101303 9480.319336 147.116837 8016.117676 151.062408 2850.035156 151.064346 2037.283569 151.075134 163268.15625 151.08757 5928.016113 157.101395 5778.307129 157.320801 3155.868408 157.84288 3063.720947 159.117279 12400.445312 161.132446 4105.93457 168.1017 26996.785156 171.116623 4978.436035 185.133209 4990.084473 187.148132 3516.187744 197.133804 3249.641113 199.148575 7250.638184 213.163773 6039.750977 227.143112 5053.016602 227.180145 4934.837402 239.179855 8725.702148 288.55365 3314.784424 355.262024 15555.932617 414.298645 3501.256592 417.905273 3071.334717 522.359314 4710.741211 540.367554 10941.240234 558.379333 178110.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016341698 PEPMASS=558.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO6/c1-19(5-10-30(39)40)23-7-8-24-31-25(12-14-33(23,24)3)32(2)13-11-22(16-21(32)17-28(31)37)34(4)18-29(38)20-6-9-26(35)27(36)15-20/h6,9,15,19,21-25,28-29,31,35-38H,5,7-8,10-14,16-18H2,1-4H3,(H,39,40)/t19-,21+,22?,23-,24+,25+,28-,29?,31+,32+,33-/m1/s1 INCHIAUX=OTKZDSKUMWNHSX-ZTBLCBFYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341698 SCANS=31 55.018608 2977.459717 55.055111 4265.019531 58.039322 4579.169434 60.040699 10183.037109 62.03904 5461.414062 62.041931 14412.989258 67.054863 8451.835938 69.695763 2836.817383 72.595306 3021.259277 79.054893 7501.729492 81.070549 28865.253906 83.086067 6395.819336 85.065323 3269.375244 91.05468 43554.011719 92.551941 27398.681641 93.070396 22770.423828 95.049316 9718.580078 95.086037 38448.964844 99.044228 5935.753906 101.060081 4926.819336 105.070183 25879.65625 107.085793 36142.003906 109.101433 32934.34375 114.184776 2833.589111 117.070061 3327.567871 119.049217 48018.675781 119.085823 42126.949219 121.064903 4393.861328 121.101402 32878.230469 122.303917 3459.287842 123.080254 7175.066406 123.116676 9063.439453 131.085587 13067.930664 133.101318 33858.324219 135.079697 4700.816406 135.116653 39111.960938 136.051239 6879.318848 137.059723 34074.449219 137.096344 3271.991699 145.10083 20691.248047 147.116684 51552.988281 149.0961 3442.829834 149.132339 29628.476562 151.075226 546382.375 153.09053 4970.597656 153.361389 3497.629639 155.085663 4026.037842 157.101089 4618.268066 159.116791 22040.132812 161.132263 32572.332031 163.111374 3782.401367 163.14769 13909.171875 166.085815 4107.336914 167.106537 7943.581543 169.101227 8863.71875 171.116486 4723.998047 173.131897 14578.166992 175.14769 15044.915039 177.127563 4785.368652 181.122452 5951.245605 183.116455 6145.822754 184.096619 133764.015625 185.132202 4749.973633 187.148071 14568.335938 189.127289 3281.067139 189.163239 8285.037109 193.12294 7373.899902 195.138382 9582.742188 197.131546 3539.37793 199.147903 4200.180664 201.163589 17484.0625 203.143341 4944.211914 203.178513 3574.892334 207.137863 7967.819336 208.940002 3581.307373 211.148483 9509.782227 215.179199 26625.824219 217.19516 3742.812012 221.153412 12288.292969 225.163513 7068.847656 229.157959 7219.882812 229.195297 10244.275391 235.169693 6577.134277 243.210632 6361.911133 247.168671 18639.648438 248.438492 3516.021729 249.184509 4140.37207 261.184967 7731.604004 275.200439 13286.086914 292.161438 3200.723633 321.258209 6489.49707 332.473999 3774.92627 339.268555 5613.742676 357.278229 61131.546875 372.289398 7945.04248 386.305817 15349.611328 390.299133 6137.602539 522.356812 70278.507812 540.284485 5632.782715 540.367676 192911.34375 558.378296 255170.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341699 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-24(28(37)38)8-5-20(33)16-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 INCHIAUX=QOTNCXKFSSUJDO-DKHDDNBWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341699 SCANS=32 57.708649 2475.637207 59.709839 13307.078125 73.347168 2614.555664 79.054893 4129.213379 81.070297 6290.142578 82.065689 14760.265625 92.550201 15214.262695 93.070343 6305.456543 95.085991 9509.174805 100.076019 14934.617188 105.070053 7080.852539 107.086113 8775.84668 109.101593 9181.291016 119.08593 9758.819336 121.10144 7972.28125 128.070602 59485.882812 133.101273 9441.959961 135.116943 8277.177734 145.096924 23719.154297 146.081451 4810.685059 147.117142 13546.813477 149.132507 6734.878418 158.859344 2588.853516 159.117004 3675.939697 161.132385 8456.708984 163.107361 23589.6875 163.14679 2957.959473 175.148102 6721.34668 201.162949 4164.624512 221.153152 3419.52002 233.828644 2930.360352 247.168701 4513.745117 275.201721 4114.335938 310.259888 3245.092773 350.211487 3635.781494 352.514435 2799.25 357.279175 8741.81543 500.550385 2818.961426 501.368805 6389.558105 519.378418 37305.300781 537.390747 237056.515625 557.960632 3157.501465 END IONS BEGIN IONS TITLE=CCMSLIB00016341700 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-24(28(37)38)8-5-20(33)16-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 INCHIAUX=QOTNCXKFSSUJDO-DKHDDNBWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341700 SCANS=33 51.427238 2535.990967 54.083279 2885.397705 55.054989 3097.746582 57.82719 2782.930908 59.709801 18928.740234 61.867279 2427.79248 65.541702 2739.580811 67.054764 6644.489258 81.070389 12152.427734 82.065681 36549.167969 83.086037 3566.879639 84.081413 4552.454102 85.065407 2840.601562 89.455162 3283.251953 91.054337 3374.987549 91.179237 2638.011719 92.549088 10034.637695 92.555267 5059.100098 93.070374 12815.208984 94.169571 2602.662354 95.085983 11251.867188 97.136223 2540.86792 99.043983 3683.611572 99.091713 3818.681885 100.075974 29076.40625 105.069962 10158.007812 107.08564 16211.538086 109.10154 17254.654297 115.729172 2803.555176 119.085617 17929.945312 121.10112 16058.782227 128.070633 106439.460938 131.086044 4456.067383 133.101089 17824.214844 135.116623 14090.107422 137.561752 2956.55542 145.096832 46160.855469 146.002945 2745.639893 146.08075 17967.398438 147.11647 23499.449219 147.910492 2633.647705 149.096771 4387.172852 149.132477 13698.283203 159.11676 9338.599609 159.505508 3025.550049 161.132462 16537.542969 163.107681 56458.09375 163.148193 8367.803711 171.202133 3092.686035 172.208847 3185.220215 173.133514 4371.274902 175.14827 8605.910156 187.148178 8715.204102 193.121414 4661.776855 195.137985 4494.637695 201.16362 9048.953125 209.155319 3385.10498 211.14798 5752.902344 215.179703 10507.760742 219.135788 4248.033203 221.154251 6683.425781 229.159348 4448.390625 247.169342 11187.391602 261.184326 3875.229492 275.199036 6105.922852 297.081146 2978.870117 343.629242 3444.79126 357.278961 15694.416016 425.119507 3296.659912 519.376892 11683.28418 527.182129 3488.851318 527.964661 3236.117432 537.389221 357971.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341701 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-16-20(33)5-8-24(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 INCHIAUX=LWRPOGSSKKQPFB-DKHDDNBWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341701 SCANS=34 57.708649 2475.637207 59.709839 13307.078125 73.347168 2614.555664 79.054893 4129.213379 81.070297 6290.142578 82.065689 14760.265625 92.550201 15214.262695 93.070343 6305.456543 95.085991 9509.174805 100.076019 14934.617188 105.070053 7080.852539 107.086113 8775.84668 109.101593 9181.291016 119.08593 9758.819336 121.10144 7972.28125 128.070602 59485.882812 133.101273 9441.959961 135.116943 8277.177734 145.096924 23719.154297 146.081451 4810.685059 147.117142 13546.813477 149.132507 6734.878418 158.859344 2588.853516 159.117004 3675.939697 161.132385 8456.708984 163.107361 23589.6875 163.14679 2957.959473 175.148102 6721.34668 201.162949 4164.624512 221.153152 3419.52002 233.828644 2930.360352 247.168701 4513.745117 275.201721 4114.335938 310.259888 3245.092773 350.211487 3635.781494 352.514435 2799.25 357.279175 8741.81543 500.550385 2818.961426 501.368805 6389.558105 519.378418 37305.300781 537.390747 237056.515625 557.960632 3157.501465 END IONS BEGIN IONS TITLE=CCMSLIB00016341702 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(4-9-26(35)36)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(14-18(29)15-25(27)34)32-16-20(33)5-8-24(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 INCHIAUX=LWRPOGSSKKQPFB-DKHDDNBWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341702 SCANS=35 51.427238 2535.990967 54.083279 2885.397705 55.054989 3097.746582 57.82719 2782.930908 59.709801 18928.740234 61.867279 2427.79248 65.541702 2739.580811 67.054764 6644.489258 81.070389 12152.427734 82.065681 36549.167969 83.086037 3566.879639 84.081413 4552.454102 85.065407 2840.601562 89.455162 3283.251953 91.054337 3374.987549 91.179237 2638.011719 92.549088 10034.637695 92.555267 5059.100098 93.070374 12815.208984 94.169571 2602.662354 95.085983 11251.867188 97.136223 2540.86792 99.043983 3683.611572 99.091713 3818.681885 100.075974 29076.40625 105.069962 10158.007812 107.08564 16211.538086 109.10154 17254.654297 115.729172 2803.555176 119.085617 17929.945312 121.10112 16058.782227 128.070633 106439.460938 131.086044 4456.067383 133.101089 17824.214844 135.116623 14090.107422 137.561752 2956.55542 145.096832 46160.855469 146.002945 2745.639893 146.08075 17967.398438 147.11647 23499.449219 147.910492 2633.647705 149.096771 4387.172852 149.132477 13698.283203 159.11676 9338.599609 159.505508 3025.550049 161.132462 16537.542969 163.107681 56458.09375 163.148193 8367.803711 171.202133 3092.686035 172.208847 3185.220215 173.133514 4371.274902 175.14827 8605.910156 187.148178 8715.204102 193.121414 4661.776855 195.137985 4494.637695 201.16362 9048.953125 209.155319 3385.10498 211.14798 5752.902344 215.179703 10507.760742 219.135788 4248.033203 221.154251 6683.425781 229.159348 4448.390625 247.169342 11187.391602 261.184326 3875.229492 275.199036 6105.922852 297.081146 2978.870117 343.629242 3444.79126 357.278961 15694.416016 425.119507 3296.659912 519.376892 11683.28418 527.182129 3488.851318 527.964661 3236.117432 537.389221 357971.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341703 PEPMASS=519.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C31H54N2O4/c1-20(8-11-28(36)37)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(18-22(30)19-27(29)35)33-17-7-5-6-16-32-21(2)34/h20,22-27,29,33,35H,5-19H2,1-4H3,(H,32,34)(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=CFMCDRDTVJRDRQ-QVOFQNICSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341703 SCANS=36 55.054981 260529.6875 55.711529 703060.6875 57.70948 332628.96875 57.71265 2667879.25 60.045101 155469.921875 65.039436 57300.660156 67.054916 539268.375 68.835167 50143.996094 69.070587 531933.375 72.041801 71669.828125 72.045082 744492.875 73.003899 56631.804688 78.095238 58864.777344 79.054863 455322.71875 81.07045 1374068.125 83.08606 459832.53125 84.081177 139232.796875 85.065224 195142.09375 86.096947 5886963.5 86.101357 64250.8125 86.102524 59958.351562 91.054604 343159.1875 92.548973 204925.453125 92.55526 126073.453125 93.070358 1111248.75 95.04966 61627.277344 95.085953 1854636.625 97.065468 52108.0625 97.101349 75590.984375 99.044342 216228.453125 101.060059 302842.625 103.123306 86769.40625 105.070122 1215135.25 105.07692 94547.273438 107.085777 1897104.25 107.091911 49227.300781 109.06501 142460.0 109.101433 1809118.25 109.325821 62909.980469 117.070221 140087.625 119.085617 1914675.125 119.0942 98052.804688 121.101257 1709643.875 123.080704 181594.765625 123.116653 369699.96875 126.091209 67722.554688 127.075256 165010.359375 128.106964 8684240.0 129.851105 94670.671875 131.085434 569198.125 133.101059 1735073.625 135.080597 135384.96875 135.116684 1639989.5 137.096344 76649.148438 137.132309 81352.898438 139.075089 68818.421875 143.085693 197206.09375 145.101868 883187.25 145.133347 18093788.0 147.116608 2364153.0 147.128296 133122.25 149.09581 258261.125 149.132339 1357778.5 153.090927 141767.6875 155.085297 92732.5625 157.101425 268985.59375 159.116562 951804.9375 161.096176 104329.265625 161.132202 1527109.125 163.111465 214758.265625 163.148071 580355.75 165.090149 93813.953125 167.106628 168686.078125 169.101456 282265.125 171.116577 203236.0 173.095825 88523.984375 173.13205 559130.6875 175.111694 255527.3125 175.147903 750726.5 177.091049 76805.5625 177.127563 294373.65625 177.163391 178489.625 179.106216 121939.328125 181.122131 199454.765625 183.116684 220905.296875 183.148392 71507.164062 185.132492 335032.21875 187.110901 87294.320312 187.14801 670167.9375 189.128021 133068.6875 189.163773 305309.15625 193.122574 320386.59375 195.138062 343846.65625 196.12439 120538.6875 197.132782 192432.265625 199.147964 146442.1875 201.163193 718978.3125 203.143127 290915.28125 203.179672 252730.15625 207.138 224786.171875 209.153366 161177.796875 211.147797 744200.5 213.163727 79338.914062 215.143295 92382.0625 215.179199 822826.6875 217.159073 67074.601562 217.194916 191871.28125 219.139587 88878.117188 221.153763 546071.6875 223.16954 72939.875 225.163315 244101.46875 229.158478 267364.03125 229.194778 214759.53125 235.168457 301800.5625 239.17952 113995.328125 243.174606 134132.296875 243.209854 155906.671875 246.758636 62363.53125 247.168549 777270.4375 249.184784 175615.1875 255.209869 64198.355469 257.225464 89738.742188 261.18457 437998.03125 263.200287 87553.960938 275.19989 368247.03125 301.215668 84252.84375 311.270721 120076.835938 315.230133 101878.007812 321.259064 142344.15625 339.265564 100341.078125 357.279114 657843.0625 442.368225 78677.664062 501.404266 13999597.0 502.412628 109973.59375 519.206238 131847.625 519.254333 324056.6875 519.285828 280497.0 519.414856 50043172.0 519.544495 276005.25 519.575012 368031.96875 520.420105 356134.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341704 PEPMASS=519.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C31H54N2O4/c1-20(8-11-28(36)37)24-9-10-25-29-26(13-15-31(24,25)4)30(3)14-12-23(18-22(30)19-27(29)35)33-17-7-5-6-16-32-21(2)34/h20,22-27,29,33,35H,5-19H2,1-4H3,(H,32,34)(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=CFMCDRDTVJRDRQ-QVOFQNICSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341704 SCANS=37 52.966572 64262.0625 55.055061 125824.453125 57.709492 114184.75 57.712639 1349753.875 60.045219 91153.945312 62.651798 71657.132812 67.054993 221784.640625 68.070862 61977.40625 69.070473 225866.09375 72.044937 249299.75 77.745659 77099.804688 79.054688 128271.195312 81.070427 521540.78125 83.086082 140592.390625 85.065224 133206.4375 86.096977 2637259.75 87.07193 60457.445312 91.054749 168322.625 92.551643 378559.96875 93.070343 414648.84375 95.035896 81816.640625 95.08596 703566.3125 98.303169 69275.1875 101.06057 103447.007812 105.070229 504810.09375 107.085831 636594.875 109.10154 649058.625 119.085579 627818.25 121.101257 683151.5625 123.116814 123240.867188 128.107025 3667169.0 129.850845 96997.710938 131.085449 158089.765625 133.101013 714967.8125 135.116699 551977.125 145.101227 314869.125 145.133392 7796777.0 147.116837 966827.4375 149.13237 561874.6875 153.090775 110937.148438 157.101273 100603.984375 159.116882 383432.375 161.132324 536055.75 163.148102 266756.0625 171.116898 122376.164062 173.132584 166833.0625 175.148102 320905.4375 177.127563 111190.414062 181.122543 153587.125 183.116409 114065.023438 185.131836 139259.765625 187.147842 290500.8125 189.163544 102157.5625 195.138565 96097.46875 196.124557 83735.273438 201.163727 263558.8125 203.143478 99043.375 211.148346 215465.46875 215.179718 336157.34375 221.153427 183942.3125 225.162903 123904.664062 229.157791 113407.625 235.169479 94451.734375 243.177917 80360.429688 247.169174 269113.5625 261.185425 215237.703125 267.10379 79876.929688 286.431976 88778.265625 357.278046 433017.875 371.829437 80765.609375 501.405762 813943.375 519.205566 95599.273438 519.415039 24670798.0 519.5755 200559.546875 520.418701 196386.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016341705 PEPMASS=522.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H47NO7/c1-16(5-8-25(33)34)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(13-18(28)14-24(26)32)30-23(27(35)36)15-37-17(2)31/h16,18-24,26,30,32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=SJIUNMUBSLNKMP-IXGZUFJNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341705 SCANS=38 50.004532 7653.371582 55.055038 15606.641602 55.07692 5836.773438 56.03677 29301.001953 57.091648 5931.977051 58.037891 21589.931641 60.045059 22031.408203 67.055 55183.046875 69.070717 15075.681641 79.054764 31473.486328 81.070488 109914.539062 83.086082 47335.839844 85.065483 16642.96875 88.039803 161045.359375 91.05481 56401.546875 92.550926 57457.832031 93.070419 97594.710938 95.080368 12629.513672 95.085991 163407.453125 99.044403 12337.463867 101.059898 16414.654297 102.055183 18324.865234 103.054657 7996.453125 105.033569 10264.300781 105.070168 94714.101562 106.050217 120886.265625 107.079063 11944.860352 107.08577 155679.421875 109.065041 11285.196289 109.101448 140602.84375 117.057533 14273.260742 117.069458 9677.21582 119.085663 136436.140625 119.740982 7830.153809 121.101082 114455.03125 123.080688 11548.088867 123.116867 36694.238281 127.075546 13129.832031 130.049805 57483.664062 130.06424 8078.739746 131.033905 18378.042969 131.060104 15296.060547 131.085617 38052.757812 132.080704 20088.068359 133.100998 158555.203125 135.080322 15451.152344 135.11673 159492.46875 139.074768 10318.983398 141.500443 7511.233887 143.08519 13304.943359 145.101151 73811.375 147.116684 159251.0 148.060257 515904.84375 148.077652 10253.475586 149.095642 11372.663086 149.132324 139756.140625 153.090622 17677.804688 157.101242 22035.236328 159.117004 71744.679688 161.095688 10903.573242 161.132263 146259.765625 163.147797 71841.390625 165.091232 9909.643555 167.106094 22497.734375 169.101074 33341.179688 170.071457 10110.855469 171.116943 31093.826172 173.131668 36461.996094 175.111496 25208.603516 175.147873 77688.015625 175.162247 10926.077148 177.127197 20563.648438 177.163544 35396.039062 179.106476 11822.610352 181.100677 16312.426758 181.122177 28742.255859 183.116364 13716.607422 185.132614 25046.917969 187.111176 8300.56543 187.147552 51421.339844 189.127396 11632.19043 189.16391 34248.355469 193.122223 41155.285156 195.137726 47210.578125 197.132019 15984.087891 199.147552 26767.669922 201.162964 77489.296875 203.143051 24608.507812 203.178558 39569.167969 205.159225 9678.801758 207.137695 36502.300781 208.111938 50309.757812 209.154419 9610.693359 211.147858 61405.882812 213.16301 10506.887695 215.143707 9628.209961 215.179123 114381.140625 217.195328 29173.144531 221.153122 87123.335938 225.163681 25618.921875 226.121735 17172.636719 227.179672 8660.398438 229.158478 31120.429688 229.194946 34729.921875 233.152573 14602.348633 235.169083 45510.664062 238.123413 11320.115234 239.178268 12230.292969 241.859009 8378.261719 243.173279 13588.330078 243.20993 35147.699219 245.155151 9850.405273 247.168839 102060.804688 249.184433 31314.296875 257.189545 12250.736328 257.225586 17385.847656 261.184265 56138.230469 265.192993 10995.245117 275.199615 69404.109375 289.21582 11653.06543 301.216644 13078.234375 311.271912 18413.720703 321.257355 46040.683594 339.267517 34069.691406 357.278137 408563.375 375.858215 8061.647949 422.254211 8129.291504 444.311035 86101.390625 445.232697 9900.914062 458.326141 17432.125 486.319366 28491.8125 504.33139 559360.125 522.267029 121373.742188 522.341187 399628.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341706 PEPMASS=522.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H47NO7/c1-16(5-8-25(33)34)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(13-18(28)14-24(26)32)30-23(27(35)36)15-37-17(2)31/h16,18-24,26,30,32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=SJIUNMUBSLNKMP-IXGZUFJNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341706 SCANS=39 50.282349 3303.592285 53.819981 3178.09668 55.054951 7886.694824 56.73452 3512.306885 58.035049 6267.774414 58.037819 14870.814453 60.045059 13449.116211 67.054817 14055.272461 69.070518 8385.476562 79.05471 16730.255859 81.070457 40751.972656 83.049461 3805.838623 83.086014 16463.304688 84.515747 3617.996582 85.065331 5657.491211 88.034592 6366.53418 88.039757 100674.90625 91.054672 11613.90918 92.54937 20367.068359 92.555679 7624.496582 93.07029 31678.650391 95.085854 56014.289062 96.399818 3914.138184 99.044243 7815.279297 101.059807 13291.331055 102.054993 9697.207031 105.070053 43249.898438 106.050041 80844.523438 107.085777 59044.253906 109.101288 60743.09375 119.085503 48802.460938 120.080406 5937.37793 121.093102 5706.116211 121.101173 55352.238281 123.080711 4464.999023 123.117363 9881.891602 127.074669 7396.492188 129.175232 3860.280762 130.049652 36964.785156 131.033768 16911.466797 131.085037 11428.649414 133.101059 51870.527344 135.079849 4501.007812 135.116669 61925.335938 137.09613 4153.395996 145.100983 29855.082031 147.091705 4165.493164 147.116577 73882.007812 148.060165 284666.875 149.096405 9451.260742 149.132233 51331.011719 153.09108 5711.583008 157.10112 7612.043457 159.116745 33201.433594 161.132217 53760.871094 163.11174 5494.724121 163.147736 39234.363281 167.105774 5577.644531 169.100876 9321.514648 171.115265 7235.630371 173.095779 5992.432129 173.132599 18263.882812 175.111389 11469.256836 175.148315 29514.890625 177.127304 10749.828125 177.162964 10119.401367 181.122177 15680.139648 183.11644 10271.185547 185.13237 12170.27832 187.147507 22593.828125 189.12706 7063.168945 189.163483 13980.136719 193.121765 23092.253906 195.1371 20167.716797 197.132614 7260.957031 199.148239 6154.900391 201.163422 30653.462891 203.142242 10340.158203 203.17923 7920.117676 205.157867 4688.632812 207.137543 14091.577148 209.152237 7307.495605 211.147766 21565.294922 215.179077 43965.75 217.194275 9624.081055 221.153214 25731.755859 223.169205 8452.296875 225.163742 17288.466797 229.158432 17439.660156 229.19429 16082.49707 233.154022 6740.878418 235.167603 19692.513672 239.177017 5229.880371 243.17337 7291.418457 243.210648 12168.320312 247.169052 46133.289062 249.184036 7923.969238 257.226135 4695.231445 261.184296 47698.691406 261.542816 4319.067871 275.200684 30715.660156 311.273926 19163.179688 321.256226 18929.466797 339.267853 23101.269531 357.277985 219679.171875 448.877655 5014.339355 472.230591 4678.870605 504.329346 28734.244141 522.34137 271693.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341707 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-19-28(35)21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28?,30+,31+,32-/m1/s1 INCHIAUX=ZXETUGMEWSECGZ-MFBBCLETSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341707 SCANS=40 53.383129 28679.535156 54.928909 92630.101562 55.055 97461.265625 56.927189 60820.316406 56.93021 604028.5 67.052528 27508.841797 67.054993 303401.34375 69.070419 106884.671875 77.039467 46994.476562 79.054771 170675.15625 81.07045 700695.25 83.049538 68361.773438 83.08609 181999.421875 85.065224 110219.640625 88.815178 32619.601562 91.05468 299297.75 92.549347 189683.578125 93.070358 785011.0 95.04985 68208.976562 95.080338 65147.992188 95.086021 921426.8125 99.044441 106755.679688 101.059883 115088.9375 103.054626 758817.4375 105.070198 630863.6875 107.085823 798591.0625 109.065117 56351.296875 109.101402 876451.625 117.069611 51128.046875 119.077621 71746.257812 119.085701 862962.0 120.080917 14144193.0 121.101303 913131.0625 123.08036 74088.195312 123.117157 145946.390625 127.075157 77248.0 131.085678 238326.6875 133.10112 855295.375 134.096497 56863.582031 135.080414 91375.921875 135.11673 838682.875 137.793198 36942.203125 138.091248 926158.0 143.085205 120797.851562 145.101059 389746.09375 147.105377 77362.820312 147.116699 1135893.625 149.09613 90043.804688 149.132385 632466.0625 151.110611 37775.527344 153.090912 70482.257812 157.101028 139704.09375 159.116745 518323.25 160.112137 122920.875 161.096313 47516.363281 161.132278 730679.3125 163.11171 132187.984375 163.148148 413364.875 167.10611 78631.664062 169.101562 203150.375 171.117371 99502.359375 173.132385 278908.125 175.112656 84055.3125 175.147552 400660.375 177.126831 104300.882812 177.163849 49233.570312 179.106522 95087.976562 181.122284 93936.328125 183.116882 162400.859375 185.132477 148405.046875 187.148087 316431.8125 189.128021 95881.367188 189.163879 135458.875 191.106522 42836.785156 191.142761 47470.585938 193.122498 191755.3125 195.137558 141985.6875 196.124756 43725.261719 197.132248 109088.671875 199.148315 155416.546875 201.163834 480104.1875 203.143738 97846.039062 203.17955 130176.460938 207.138306 152254.875 208.09198 40008.386719 209.115479 50031.175781 211.147598 412381.46875 213.16394 52359.925781 215.179016 446898.84375 217.195282 130296.578125 221.152664 220170.625 223.16893 75290.429688 225.163589 187925.3125 229.158478 131815.0 229.194901 181652.03125 233.154221 83967.492188 233.775986 47562.175781 235.168533 179062.953125 243.175186 90771.234375 243.21051 132388.328125 247.169235 415130.125 249.184174 75041.1875 261.184631 397502.875 275.200104 161130.921875 301.213287 65250.730469 311.27298 133125.5 316.774628 45850.386719 321.257843 114338.070312 339.267914 132418.28125 357.277466 867212.625 357.319275 55580.363281 381.371307 40911.207031 469.481232 39095.179688 476.351379 105466.3125 494.361969 1726849.0 512.372803 11486196.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341708 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-19-28(35)21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28?,30+,31+,32-/m1/s1 INCHIAUX=ZXETUGMEWSECGZ-MFBBCLETSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341708 SCANS=41 52.925789 8551.498047 52.927879 32914.914062 53.039349 9464.610352 53.351231 8670.796875 54.51844 11659.035156 54.929062 53936.414062 55.055 41745.585938 56.927212 26441.412109 56.930222 224470.328125 67.05497 87298.148438 69.070511 40152.464844 73.803192 9258.035156 77.039284 9955.834961 79.054863 71347.703125 81.070488 243092.265625 83.086143 90817.382812 85.065361 22998.716797 91.054733 94310.59375 92.551392 82981.007812 93.070396 275927.6875 95.086021 311477.28125 95.091499 9271.696289 97.101677 10067.145508 99.04438 34534.972656 101.060043 42285.675781 103.054619 167343.71875 105.070183 260494.53125 107.085854 289196.25 109.065033 22285.394531 109.101448 284501.59375 110.461922 9090.347656 117.070488 19381.03125 118.451279 10398.801758 119.085716 300303.84375 120.063293 21374.945312 120.080948 3906970.0 121.065407 11773.475586 121.101303 263350.5 123.08091 23709.990234 123.116943 39534.613281 127.075417 16795.857422 129.069611 10818.69043 131.085495 85775.890625 133.101257 301509.21875 133.111145 22486.214844 135.07988 24370.355469 135.116852 278700.0 135.12738 11199.195312 137.095688 18263.962891 138.091354 230119.5625 143.085495 25233.048828 145.101181 174079.78125 147.080154 15627.773438 147.116699 373052.53125 149.096283 33927.0 149.132416 231806.546875 151.112228 13252.136719 153.090805 28229.548828 155.085861 18465.869141 156.981216 11220.271484 157.101135 45963.78125 159.116745 160340.96875 160.112167 20555.773438 160.124695 11766.28418 161.095886 25035.263672 161.132309 256489.421875 163.111664 23383.941406 163.148087 125457.960938 165.090759 13420.294922 167.106735 40359.683594 169.10054 50162.070312 171.117096 34378.269531 173.096191 12911.266602 173.132278 89496.742188 173.652145 10361.791016 175.111816 41247.414062 175.147873 121032.015625 177.127441 32247.117188 177.163132 21779.482422 181.122055 36158.292969 183.116425 46773.964844 185.132202 61527.050781 187.112549 17265.332031 187.148178 88429.375 189.127365 15975.240234 189.163666 55500.109375 191.143692 18354.667969 193.122543 74786.578125 195.137543 54995.40625 196.124008 21904.121094 197.132095 31842.59375 199.148285 27390.617188 201.16391 124541.226562 203.142441 28162.417969 203.179611 35969.171875 204.047562 12120.842773 207.137421 52959.988281 209.153595 21732.947266 211.148087 128205.6875 213.164062 21851.0625 215.143097 14206.791992 215.178986 134186.25 217.195267 25885.828125 221.153564 70777.90625 225.16362 42700.867188 229.15889 43813.945312 229.195374 41148.632812 233.153259 21153.332031 235.169144 36355.902344 239.179733 23653.076172 241.19545 15834.123047 243.175491 16147.304688 243.210876 35132.1875 247.168549 123786.179688 249.18544 34118.957031 257.191254 11817.108398 257.224945 12790.522461 261.184387 92365.679688 275.200531 51808.488281 289.218964 11682.856445 293.476776 10025.880859 299.647064 10095.180664 321.257629 33137.757812 339.268066 29471.144531 355.262909 13062.959961 357.278076 218267.484375 369.689178 10630.745117 476.281219 16686.392578 476.351837 632548.4375 476.420929 23763.201172 494.362671 1063042.125 494.420135 13642.560547 512.372986 4177744.25 512.529297 26725.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016341709 PEPMASS=516.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO7P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34-35(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=MIIPQIZLIFAQGW-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341709 SCANS=42 52.916359 2367.401367 55.054932 2980.02417 55.366199 13924.848633 57.36483 3429.992188 57.36742 10018.069336 67.05481 3198.115234 79.054512 3823.637207 80.812447 2653.282227 81.070297 11218.449219 82.16523 2409.899902 83.086166 2634.128418 90.105766 2754.465332 91.054939 3237.191895 92.550247 12151.594727 93.070229 11969.373047 95.085876 12657.482422 105.033752 4596.470215 105.070168 12790.882812 107.085899 17312.796875 109.101479 17132.023438 119.085762 15471.692383 120.080994 29001.058594 121.084221 9824.520508 121.10128 14261.578125 128.107117 4090.012207 131.0849 4843.083496 133.101135 16269.5625 135.116562 17450.068359 142.026245 70726.148438 145.10141 10424.704102 145.133133 3416.953613 147.11618 15894.234375 149.095917 3190.744141 149.132187 15811.240234 159.116608 10068.036133 161.132263 16962.757812 163.147888 7999.902344 172.209229 3244.207764 173.132126 5548.788574 175.14772 6448.042969 185.133041 4839.78418 187.147995 6928.417969 195.137695 4150.798828 201.164886 4609.491211 203.179001 4732.955566 211.147705 6948.858398 215.17955 8205.025391 221.153061 4879.936523 224.107239 5592.368652 229.194611 4102.416992 247.169327 12343.517578 249.186172 3168.903564 261.184601 7300.903809 275.198669 5857.325195 292.20163 11910.417969 293.205261 10029.070312 321.258362 3623.78125 357.279205 20588.966797 382.310516 12947.306641 400.279694 3428.407471 400.320129 179593.109375 400.374542 4700.068359 418.273743 3465.870605 418.289307 2235.506836 418.330536 98973.914062 480.287109 8087.536133 498.297028 265741.46875 516.226562 4102.955566 516.307495 210252.3125 516.385132 7313.304199 522.984985 3359.357422 END IONS BEGIN IONS TITLE=CCMSLIB00016341710 PEPMASS=516.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO7P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34-35(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=MIIPQIZLIFAQGW-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341710 SCANS=43 57.367168 4799.493164 81.07032 3037.160645 92.553329 17049.292969 95.085587 2912.179932 96.502296 2700.116455 105.070198 4169.606934 107.08596 2944.536133 109.101143 5256.376953 119.085381 6018.398438 121.101219 3900.141602 121.540207 2576.034912 133.101105 6755.928223 142.026337 35830.5 147.116638 8202.071289 159.116455 3572.755127 161.131668 3252.742188 175.148346 3362.70874 186.752426 2583.33667 190.547546 3190.1875 211.147614 3955.416016 253.187958 2729.795654 261.185028 4974.580078 349.174316 3971.0625 357.277832 6528.73584 400.319733 6064.14209 418.331482 18579.755859 498.297546 25737.650391 516.306946 77516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016341711 PEPMASS=574.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48NO9P/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)30)29-25(26(33)34)16(2)38-39(35,36)37/h15-22,24-25,29-30H,5-14H2,1-4H3,(H,31,32)(H,33,34)(H2,35,36,37)/t15-,16-,17+,18?,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1 INCHIAUX=GBAAPCVIAFUSLC-ZOODZXQUSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341711 SCANS=44 50.92284 3049.081543 50.925011 9774.267578 52.92609 4167.200195 56.050171 11287.709961 61.73069 2886.089355 61.811218 2954.534668 67.054703 4926.984863 76.041054 3039.22168 81.070251 11736.151367 84.044884 4902.474121 88.189842 3093.588867 91.054413 4806.82373 92.552719 24706.878906 93.070297 11242.991211 95.085808 13014.958008 102.055328 118354.132812 105.070122 12347.722656 107.085541 16741.769531 109.101418 18318.330078 119.085449 13979.186523 121.101196 17259.777344 128.90213 2838.12207 129.421799 2924.769531 131.085175 5048.974609 133.101074 16356.711914 135.117126 15162.235352 145.101181 4901.336426 147.116714 15570.628906 149.13269 15928.219727 159.11644 8603.546875 161.132477 15986.583984 163.147827 6223.773926 173.132187 4136.900391 175.1483 4878.837402 182.014786 3511.662842 185.131653 3474.808838 187.148087 5772.989746 189.163101 4464.043457 195.137909 3798.56665 200.031586 27654.251953 201.162399 6450.985352 203.141785 3382.355957 211.14743 5202.658691 215.178955 10774.358398 221.15303 7992.163086 229.195053 3099.883057 235.167618 4088.585938 247.167328 8034.301758 261.185394 5251.495117 275.200714 8742.459961 316.826599 3164.698975 339.267487 3515.012695 357.277893 23629.984375 412.321533 6028.073242 440.315369 8261.380859 458.325714 202414.171875 476.336548 91988.507812 544.074158 3310.620605 556.302856 59252.683594 574.312683 37488.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016341712 PEPMASS=574.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48NO9P/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)30)29-25(26(33)34)16(2)38-39(35,36)37/h15-22,24-25,29-30H,5-14H2,1-4H3,(H,31,32)(H,33,34)(H2,35,36,37)/t15-,16-,17+,18?,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1 INCHIAUX=GBAAPCVIAFUSLC-ZOODZXQUSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch3_P6_B1_2.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341712 SCANS=45 52.925941 3980.075195 54.929909 2307.044434 56.05035 14129.256836 79.073158 2590.844971 81.070488 3726.607666 82.790207 2777.830811 83.086014 4237.252441 92.550323 10878.006836 93.070381 6397.618164 95.085747 6776.876465 102.048462 3654.148682 102.055313 104850.890625 105.070107 4576.57373 107.085747 7932.141602 109.101334 6823.07959 117.070007 3581.036377 118.777298 3042.691162 119.085564 7461.046875 121.101402 6944.814941 133.100708 8959.742188 135.116562 7350.55127 145.101028 3510.626465 147.116928 7525.123047 149.132217 4220.289062 151.07489 4571.273926 161.132355 9053.547852 163.148102 4074.352295 175.148422 6166.54834 177.128983 3648.191895 183.118271 3510.870605 187.148422 3214.281006 193.121765 4906.303223 200.031601 32176.736328 211.147308 3043.367188 215.179291 4427.67041 221.153152 5270.218262 247.169342 4564.527344 261.184448 7396.047363 298.827728 3103.937744 307.154083 2998.235107 357.279602 20484.140625 458.324432 14627.319336 476.276123 2827.562744 476.336029 93163.992188 556.299133 6286.756348 574.3125 20992.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016341713 PEPMASS=544.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 INCHIAUX=XYYDWIHIGSQOAP-XGRFLASZSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341713 SCANS=46 51.977268 47233.242188 55.055031 118843.773438 57.901279 42092.621094 60.480419 89410.429688 67.055023 104996.617188 69.070541 54467.164062 70.186523 49448.066406 74.653267 54695.316406 79.05471 147755.828125 80.049988 101916.265625 81.07048 321599.6875 83.086113 146283.984375 85.065392 98594.765625 91.054718 229694.578125 91.514633 48833.753906 92.552429 279960.6875 93.070541 282770.34375 95.086067 377588.5 99.044548 82542.632812 101.059914 146528.0 105.070251 538350.8125 107.085777 476486.46875 108.044724 139829.0 109.064392 67124.875 109.101601 251750.0 117.070084 162214.234375 119.085693 742103.3125 121.101257 305762.1875 123.080513 117727.820312 127.075233 68138.523438 129.070099 67630.601562 131.08548 433341.1875 133.064514 59714.269531 133.101196 647147.1875 135.11644 324102.8125 136.03923 14736163.0 136.074829 325852.1875 143.085403 382427.96875 145.090683 101394.898438 145.101242 1193879.625 147.116714 864268.625 149.096466 56229.964844 149.132553 95066.203125 154.049759 12618616.0 155.085526 91728.679688 157.100876 461366.84375 159.103989 40411.734375 159.116638 1065545.75 161.132202 450446.03125 163.11145 87800.664062 169.100922 235263.609375 171.116608 397430.5 173.132339 389744.03125 175.112228 67205.898438 175.148102 109853.90625 181.099457 68686.492188 181.122177 76888.695312 183.116608 286830.34375 185.132324 582871.1875 187.148117 203247.375 189.126968 68184.054688 189.163254 91346.929688 191.1073 61299.183594 193.122223 92056.046875 195.116852 59212.277344 196.123474 62917.414062 197.132019 184848.875 199.147858 791290.4375 201.163773 154717.140625 203.143036 64509.277344 207.119202 60466.003906 207.138245 147458.796875 209.132385 299619.71875 211.147781 274834.375 213.163589 801790.6875 215.178696 175357.03125 223.146255 85889.070312 225.163177 246439.421875 227.143967 343117.15625 227.179031 565668.375 229.15834 89803.085938 237.161469 73920.445312 239.17926 733590.4375 241.157578 74805.351562 241.195923 132951.890625 243.175049 55917.402344 245.1315 79571.898438 245.153763 506668.34375 247.169098 239741.515625 252.699371 58741.679688 253.195541 74810.859375 254.203217 411823.09375 255.210129 168678.546875 259.168579 183559.96875 261.184143 119873.296875 263.177765 63905.046875 273.18515 254920.75 287.200256 89316.039062 299.198181 88268.117188 319.241608 321715.625 337.253174 334078.84375 355.262634 4915142.0 355.297241 89557.953125 373.272003 121608.007812 508.30304 128635.203125 526.314697 257745.796875 541.748169 58753.910156 544.324463 1184457.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341714 PEPMASS=544.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO7/c1-16(7-10-26(36)37)20-8-9-21-27-22(15-25(35)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)34)32-28-19(29(38)39)5-4-6-23(28)33/h4-6,16-18,20-22,24-25,27,32-35H,7-15H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,24-,25+,27+,30+,31-/m1/s1 INCHIAUX=XYYDWIHIGSQOAP-XGRFLASZSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341714 SCANS=47 52.567661 16299.175781 53.56691 17133.521484 53.569839 17945.902344 55.05505 99567.65625 63.546459 19761.365234 67.054932 146323.296875 69.070557 51388.753906 72.131737 18453.78125 77.039429 29506.451172 79.051064 25653.845703 79.054916 206691.46875 80.04998 130844.328125 81.070488 360872.375 82.77034 18030.900391 83.049599 76078.328125 83.086121 174178.796875 85.065277 126856.179688 91.05481 278761.59375 92.553398 106665.835938 93.070389 417251.21875 95.04966 29261.636719 95.08596 483661.90625 97.06514 32135.548828 97.101677 27611.921875 99.044296 106281.453125 99.665039 24193.029297 101.060013 193296.875 105.070221 669126.8125 107.085777 634616.875 108.044678 295398.78125 109.064957 76768.179688 109.101479 356233.90625 110.06028 26615.865234 111.080978 26142.652344 117.070213 184446.0 119.08567 783603.0 121.093193 30022.203125 121.101273 352095.40625 123.031677 35092.058594 123.080193 90944.5 123.116814 101085.007812 126.054939 66524.210938 127.076012 49896.546875 129.069809 131190.203125 130.077362 40954.367188 131.085495 539991.1875 133.101151 688173.8125 135.080246 69227.054688 135.116821 280217.5625 136.017487 122804.765625 136.021729 59850.464844 136.0392 16889708.0 136.060852 140163.21875 136.072769 32250.078125 137.095886 47340.386719 139.074951 25766.984375 141.069748 31389.992188 141.091049 42976.390625 142.077408 53614.5 143.085541 385353.21875 144.093185 90491.359375 145.089355 44692.988281 145.101059 1341657.0 147.08049 37426.472656 147.116699 826296.75 147.128281 45808.808594 149.095978 77401.65625 149.132309 150544.125 153.090546 26162.070312 154.02388 70416.375 154.049698 11021803.0 154.069733 59371.121094 154.075897 73192.65625 155.085403 67461.40625 156.093506 41318.742188 157.101074 663109.8125 158.108765 58216.453125 159.103119 34030.1875 159.116699 1219740.375 160.124237 27249.525391 161.09552 32432.630859 161.132401 439158.6875 163.111526 61794.570312 163.147842 71125.03125 167.106705 73085.328125 169.101013 220159.765625 170.108826 74412.84375 171.116653 519936.21875 172.124557 78147.632812 173.132187 409573.6875 175.111603 72523.046875 175.147644 180665.453125 177.127335 59442.9375 179.107269 39186.144531 181.101013 45980.824219 181.122559 106415.75 182.108261 29902.306641 183.116653 358048.1875 184.124222 53133.226562 185.096542 45582.96875 185.132263 650690.9375 185.148132 43186.738281 186.140213 77099.695312 187.112122 57930.222656 187.14772 269348.96875 189.127899 56708.429688 189.163437 68296.8125 191.106766 48726.355469 193.122437 92075.195312 194.110367 25413.232422 195.116852 72858.5625 195.138107 85583.71875 196.124252 69774.34375 197.132538 252086.171875 198.140106 64969.925781 199.147964 1035876.1875 201.127304 27078.802734 201.163376 222871.375 203.142944 42307.808594 205.122299 70258.9375 207.137726 80091.015625 209.132248 468660.96875 209.151596 32313.511719 210.140244 45367.300781 211.147614 360294.15625 212.156418 42716.929688 213.13089 27531.464844 213.163406 911018.8125 215.144653 48419.386719 215.178955 172750.75 217.158752 35883.425781 219.138458 30058.064453 221.153244 88794.898438 222.140289 23769.984375 223.148422 133921.625 225.16391 260503.375 227.143143 480156.53125 227.178665 532500.375 229.158234 90629.71875 229.194489 40804.492188 233.153732 57852.785156 235.169586 53405.703125 237.163025 116912.351562 239.154694 53142.761719 239.178909 867903.0625 241.158447 109880.015625 241.194595 201655.625 243.173904 63110.007812 245.153275 645400.375 245.620056 21613.863281 247.168671 296048.625 249.185577 31676.087891 251.179459 43014.582031 253.19426 68775.476562 254.202225 461799.875 255.17482 64417.773438 255.210083 129138.203125 259.16922 353154.25 261.184082 239099.25 273.184235 280475.375 275.199768 50246.03125 277.802795 24301.220703 287.200836 59416.699219 292.867706 25948.876953 293.226837 55351.902344 295.206635 27457.353516 295.241638 32517.708984 299.201172 51645.554688 309.257446 50869.003906 313.21402 45132.316406 319.241852 393456.25 337.252075 442888.9375 339.441711 28416.273438 355.262573 6485025.0 372.674469 24729.236328 373.272888 144015.84375 379.263672 26704.539062 518.206299 22664.460938 544.323181 31094.369141 552.762451 21749.205078 559.19635 27013.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016341715 PEPMASS=465.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C26H44N2O5/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)26(18,19)4)25(3)10-9-17(28-27-15(2)29)11-16(25)12-21(24)30/h14,16-22,24,28,30-31H,5-13H2,1-4H3,(H,27,29)(H,32,33)/t14-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=XHHQOQWMIONIAA-JLGSOXCISA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341715 SCANS=48 53.03944 102151.96875 54.119949 51894.289062 55.055141 563749.25 57.045521 248902.796875 58.029549 165599.921875 59.049969 80301.3125 66.114037 60618.003906 67.05497 857002.0 69.070663 337175.90625 71.049721 87318.632812 71.629349 54590.132812 75.055977 14179671.0 79.054832 1049979.5 79.059036 98851.96875 81.07048 2543544.0 81.075378 84470.351562 83.049652 407750.75 83.086151 814730.9375 85.065292 813054.375 88.814209 84832.859375 91.054604 1431242.0 91.060112 79462.15625 92.553574 262987.875 93.070374 2596714.5 94.945053 60418.035156 95.049713 120838.4375 95.081337 71715.515625 95.085991 3140975.0 95.092209 139704.953125 97.065353 158741.71875 97.101288 101637.203125 99.044403 590929.1875 99.080902 109283.15625 101.06012 1166087.25 103.054497 73658.789062 105.064209 73390.734375 105.07019 4289094.5 107.07991 76639.734375 107.085777 4227776.0 107.093323 136006.546875 108.080811 62704.527344 109.06501 441652.375 109.10144 1986327.25 111.080803 118599.078125 115.054482 127732.039062 117.070068 1142998.625 119.079041 89109.414062 119.08567 5235297.0 120.080994 281056.125 121.064903 127611.945312 121.094322 53985.949219 121.101273 2672005.5 122.096748 106747.78125 123.080513 670660.3125 123.117126 569790.4375 127.075233 455704.1875 127.084999 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391064.1875 235.147263 141190.5 235.169647 432303.9375 237.163513 712590.3125 239.179001 4251268.5 241.158478 532938.0625 241.194885 1248847.0 243.173798 422872.6875 245.153229 3342956.75 247.147675 93262.125 247.1689 5049418.5 249.162506 151466.171875 249.184799 258641.375 251.179565 163378.3125 253.194153 373720.59375 254.20256 2088432.375 255.172791 341681.71875 255.210373 857651.0625 259.168976 1603107.625 261.184509 1801015.5 263.178009 217904.421875 265.19397 111205.828125 267.209595 84665.34375 269.189697 104635.992188 271.169373 90067.679688 273.184326 1438864.5 275.199554 169078.046875 277.195068 157560.296875 279.211334 136469.6875 281.190674 107084.90625 285.185059 260176.609375 287.2005 306319.5 289.216949 103103.742188 293.224457 205291.796875 295.206482 186761.421875 295.242279 191130.75 299.200226 278147.09375 301.216705 183281.9375 309.2229 109757.039062 309.25705 335871.375 313.217072 253432.859375 319.241638 2223380.75 327.230835 87348.070312 334.250275 148110.125 337.251831 2585494.5 352.262756 212684.984375 353.246155 102118.148438 355.145844 101555.226562 355.172424 243573.0 355.262573 36103408.0 369.29007 136773.921875 370.273499 536105.5 373.272614 595569.6875 387.302643 117743.539062 393.289917 127118.914062 411.299591 1155312.375 429.310608 7702554.5 447.321747 716439.875 465.33078 367316.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016341716 PEPMASS=482.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C26H44N2O5/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)26(18,19)4)25(3)10-9-17(28-27-15(2)29)11-16(25)12-21(24)30/h14,16-22,24,28,30-31H,5-13H2,1-4H3,(H,27,29)(H,32,33)/t14-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=XHHQOQWMIONIAA-JLGSOXCISA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341716 SCANS=49 51.34935 5842.953125 51.70327 16696.798828 55.055038 14598.592773 56.38485 5529.371094 57.04538 9595.827148 65.360893 6535.153809 67.05481 10415.639648 69.070587 13047.591797 71.058701 6747.197266 75.056023 497707.15625 79.054947 25196.324219 81.070427 60962.976562 83.086014 16297.669922 84.884842 6589.034668 85.065109 14675.821289 85.602966 6690.01123 91.054749 30339.607422 91.064293 7020.512207 92.548553 24488.208984 92.555 22091.953125 93.070328 58700.871094 95.049469 8437.857422 95.085983 78063.546875 99.044533 21800.644531 101.060173 43281.890625 105.07019 103202.007812 107.085831 124506.945312 109.065033 11414.932617 109.101517 49935.421875 117.069962 30516.986328 119.085739 140688.46875 121.101303 80115.585938 123.080421 24590.039062 123.116783 21227.990234 125.096039 8608.303711 129.069794 9992.850586 131.085587 95708.984375 133.101044 121690.023438 135.079605 10687.771484 135.116714 65189.171875 137.096817 11866.0 143.085541 67484.0625 144.093735 9490.771484 145.101089 214698.890625 147.116776 165225.46875 149.096329 17310.884766 149.13237 30793.335938 153.090744 11041.520508 157.101044 104153.335938 159.116669 198081.046875 161.096069 8859.751953 161.132233 107297.679688 163.111694 8417.573242 167.10643 21687.244141 169.101883 36970.253906 171.116302 72299.703125 173.096115 14470.947266 173.132553 87214.046875 175.147369 36755.941406 181.120621 16081.068359 183.116638 56343.46875 185.116013 10147.0625 185.132339 125163.523438 187.112381 12891.855469 187.147919 63528.675781 189.127289 11138.492188 189.164062 18133.162109 191.106171 10858.933594 193.12236 18814.84375 195.11824 14860.344727 195.138092 17588.654297 196.124771 11979.618164 197.132202 30999.880859 199.148117 170665.921875 201.163681 40360.152344 205.122467 10886.959961 207.13765 23001.912109 209.132309 48646.570312 209.152145 12299.083984 210.624878 8594.091797 211.148163 67482.960938 212.155975 10810.203125 213.128662 8553.741211 213.163315 162639.8125 215.143951 9620.643555 215.179398 35540.886719 221.153625 22700.271484 223.148102 18370.082031 225.163757 34511.703125 227.14328 69509.523438 227.179001 91284.023438 229.160034 35847.273438 233.153625 22441.191406 235.169052 15766.142578 237.16333 33464.4375 239.179016 103104.945312 241.156723 11708.886719 241.195175 42693.488281 243.174728 15137.864258 245.153107 134445.203125 247.168945 170983.71875 249.162094 10110.269531 251.17923 14462.145508 253.194336 13021.067383 254.203293 66546.40625 255.175613 14549.75 255.20961 37967.960938 259.168854 64743.816406 261.18512 71321.195312 273.184998 42812.128906 275.201508 8994.961914 287.19989 10250.727539 299.20163 22565.238281 309.256958 17078.724609 313.215302 12312.897461 319.241241 96326.554688 337.251495 104462.796875 355.262665 1766499.25 356.266144 21017.275391 370.275085 12445.070312 373.273041 69098.648438 411.299744 66192.40625 429.31073 911390.375 447.321106 169025.84375 465.332092 291831.65625 465.39032 7190.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016341717 PEPMASS=500.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=PXHNMSFSJFTSTP-CACPRZOKSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341717 SCANS=50 52.56406 9589.134766 55.05508 27932.785156 66.060158 10379.275391 67.055054 25311.396484 79.054733 25144.896484 81.07045 69383.867188 83.049629 11701.624023 83.085999 22919.894531 83.38028 11659.238281 85.065063 25566.451172 91.054657 33521.972656 92.049881 50524.59375 92.553864 69203.03125 93.070396 101706.679688 95.086151 98374.359375 95.561249 11566.302734 99.044144 17211.146484 99.080513 12863.452148 101.060028 31455.660156 105.070297 117873.640625 107.085861 112083.3125 109.101807 62082.726562 110.060318 2184669.75 111.044258 19084.962891 117.070213 36530.609375 119.085678 153996.09375 121.101402 68796.289062 123.080673 24597.826172 123.116943 23119.560547 129.069916 20828.787109 131.085388 102559.289062 133.100952 101736.609375 135.116837 66291.554688 136.075577 23052.099609 141.090851 12725.922852 143.085648 73935.90625 145.100967 223703.71875 147.116699 179312.0 147.597412 12722.444336 149.132294 27828.125 157.10112 107131.804688 159.116547 237041.046875 161.132599 76437.507812 163.111679 21213.664062 169.101089 58262.800781 171.116455 96127.25 173.132492 87437.757812 173.144867 14035.787109 175.148575 25313.658203 182.152863 12661.374023 183.116776 58788.542969 185.132065 144349.5 186.140961 20641.392578 187.148026 53162.695312 193.122528 28432.074219 195.117569 14248.717773 195.138382 12131.639648 196.125137 18909.587891 197.132401 55967.660156 199.147766 192495.015625 201.163483 37534.398438 207.138123 18807.576172 209.132019 91603.179688 211.14827 72980.210938 213.163422 190509.21875 215.17981 47750.480469 221.152756 17545.085938 223.148224 23495.898438 225.164001 59130.6875 227.143799 73225.085938 227.178055 93895.4375 229.15863 27351.666016 237.164413 19268.222656 239.179153 174612.59375 241.158585 22783.923828 241.195282 50894.015625 245.152618 117905.492188 247.16951 58391.261719 253.195084 17049.328125 254.202972 58442.148438 255.17305 22019.658203 255.210434 30428.103516 259.16925 93420.125 261.183838 34752.394531 273.185577 57773.644531 287.200409 19742.099609 299.199066 17526.416016 319.241364 84702.5625 337.25235 91804.242188 355.262604 1500419.625 373.272705 34661.53125 431.790863 14618.745117 500.338226 98072.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016341718 PEPMASS=500.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(4-11-27(35)36)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(14-18(29)15-25(28)33)31-19-5-7-21(32)8-6-19/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3,(H,35,36)/t17-,18+,20?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=PXHNMSFSJFTSTP-CACPRZOKSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341718 SCANS=51 50.792431 133257.25 51.204739 157160.25 52.167171 151443.453125 55.05508 193034.90625 55.592682 349632.59375 66.556953 140481.078125 66.840523 170478.5625 67.054817 311642.5625 79.054619 269442.6875 81.070427 672166.875 83.086052 265564.21875 85.064957 189709.390625 86.666634 173221.140625 87.085732 154186.890625 91.054916 337306.25 92.049957 794013.4375 92.548172 445719.34375 92.554497 700894.0625 93.07032 716562.9375 95.085823 717905.0625 99.044327 159547.03125 101.06015 270080.28125 105.070137 1196082.125 107.085823 1092445.0 109.10154 717743.625 110.060349 32227230.0 111.044243 188689.046875 117.070038 286440.40625 119.085487 1327355.0 121.101562 788669.8125 123.080437 237206.4375 129.069839 188655.453125 131.085541 1071536.375 133.101456 1537716.625 135.11705 591798.4375 141.090714 236217.25 143.08551 762531.25 145.101242 2593668.25 147.116608 2496814.75 149.132477 408466.84375 157.100922 1533146.75 159.11676 2582621.0 159.129013 287273.46875 161.132538 1114152.0 163.148071 297954.71875 169.101227 421838.5 171.116882 919793.0 173.132919 1009502.5625 175.148132 406460.1875 183.117218 738049.8125 185.132126 1338986.125 187.147064 331296.71875 193.121674 184737.671875 195.115509 183685.890625 197.132187 511016.0 199.148422 2278308.5 201.163177 401016.0 207.138153 303121.78125 209.132217 769312.1875 211.148361 617653.125 213.163544 1961073.375 214.662842 177241.90625 215.180008 309603.59375 225.162781 402560.125 227.141724 847518.8125 227.178528 979611.1875 229.157944 279343.78125 239.178864 1982561.75 241.196091 426507.09375 244.303558 183256.03125 245.15303 1224867.875 247.169434 584932.75 254.201385 850494.625 255.211105 368770.28125 259.170593 588842.75 261.184692 237253.40625 273.185059 721145.375 319.242523 619723.1875 337.251556 826312.3125 355.262634 12966279.0 373.274872 389691.5 449.618103 231687.234375 464.316376 990411.5 482.324921 1439881.25 500.336792 7701179.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341719 PEPMASS=740.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C40H57N3O8S/c1-20(11-14-29(46)47)24-12-13-25-30-26(19-28(45)40(24,25)5)39(4)16-15-23(17-22(39)18-27(30)44)41-31(21-9-7-6-8-10-21)34(48)42-32-35(49)43-33(37(50)51)38(2,3)52-36(32)43/h6-10,20,22-28,30-33,36,41,44-45H,11-19H2,1-5H3,(H,42,48)(H,46,47)(H,50,51)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=WXQZYHFAXQHGBF-QPDRMACNSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341719 SCANS=52 55.055248 4264.655762 60.2654 3729.489258 63.137981 3224.497803 63.967979 3162.066895 64.476349 3437.168945 65.9757 2842.299805 67.054787 3764.759521 70.06588 4843.096191 70.678253 3229.72876 74.480278 3186.587402 79.054832 13314.765625 81.070396 11427.212891 82.265503 6774.244629 85.065193 5914.0625 91.054649 12477.451172 92.550407 17813.214844 93.070282 11016.680664 95.086014 15919.151367 101.060333 6430.258789 105.070137 26279.490234 106.060043 5725.259766 106.06543 275964.625 107.085426 22592.582031 109.101646 9905.455078 114.0009 35591.742188 114.037331 19968.652344 116.791603 3841.887939 117.07003 6205.202148 118.065353 15854.733398 119.08564 25008.109375 121.10154 12861.442383 123.0811 3995.670654 124.075783 12019.371094 128.069351 3752.578369 129.070038 5456.307129 131.085129 18339.289062 133.101074 17706.763672 135.116684 8770.03125 137.070801 4912.364746 143.085403 16509.308594 145.100906 37505.050781 146.060135 11645.724609 147.02655 5793.629883 147.117371 24589.28125 149.13269 4001.282959 157.100693 22186.394531 159.116852 35425.304688 160.04248 89677.429688 161.13205 10499.996094 164.05275 31240.242188 165.066254 10159.199219 171.117188 17218.820312 173.132599 12155.631836 174.054764 91205.3125 174.068771 5699.775879 177.128494 4801.257812 183.116714 9345.011719 185.132065 22361.080078 187.148529 8711.855469 192.047714 74903.773438 192.06427 5945.867676 197.132828 9368.928711 199.147186 21622.351562 201.163879 6229.334473 209.132538 12074.064453 211.071762 14189.176758 211.148056 8970.175781 213.162445 19239.888672 225.162827 6042.371582 227.142868 6575.751465 227.179672 15394.982422 239.178741 21756.072266 241.194809 5369.050781 245.153854 9479.873047 247.168793 6359.71875 254.202438 9335.829102 255.210983 6630.658203 259.167816 4540.285645 273.185089 6831.252441 275.877625 3943.667236 305.096893 8897.138672 319.241669 4103.447266 333.091095 11228.419922 337.253601 4071.377197 350.11615 111698.757812 355.262421 86500.203125 372.289551 10174.175781 390.305847 5291.20166 460.319916 18935.876953 478.33194 15113.498047 496.342072 34448.257812 514.351257 6285.679688 573.356079 4308.73291 597.455017 5259.477539 704.370361 32697.884766 722.379639 38649.964844 740.393066 126250.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341720 PEPMASS=514.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO5/c1-18(5-12-28(35)36)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-21(15-19(30)16-26(29)33)32-20-6-8-22(37-4)9-7-20/h6-9,18-19,21,23-27,29,32-34H,5,10-17H2,1-4H3,(H,35,36)/t18-,19+,21?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 INCHIAUX=MHNVYWNHCCKDDG-NNPNUSPNSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341720 SCANS=53 55.05497 511115.375 57.150139 1155002.0 65.495949 169760.875 67.054817 898259.0 69.070587 355270.9375 76.809021 199956.046875 79.05481 1218161.875 79.596817 202760.328125 81.070427 1894651.25 83.049423 237710.90625 83.085907 651198.0 85.065399 525104.875 91.05484 1204274.875 92.049957 1150647.75 92.548828 587286.375 92.554817 348319.90625 93.057877 2019887.0 93.070351 1884689.375 94.245499 239961.25 95.04937 218498.765625 95.085938 2665601.0 99.044319 391687.4375 101.059929 824461.5 105.070213 3890882.75 107.08567 3255762.75 109.052628 1215478.5 109.065331 250599.375 109.101517 1845008.625 117.069977 1029408.5625 119.085663 4613037.0 119.09346 446893.0 120.531181 231004.09375 121.101288 1898406.125 123.080276 627725.1875 123.116676 547945.375 124.057564 364522.21875 124.075737 88063392.0 127.075478 312876.46875 129.070007 547412.0 131.085526 2763031.75 133.101151 3205215.0 135.116898 1795483.625 137.095459 336999.84375 143.085449 1833486.75 144.093552 323036.8125 145.101028 6733347.0 145.1129 232112.1875 147.116684 4920534.0 149.096268 373484.84375 149.132233 737232.25 153.090561 250730.625 155.085175 403879.53125 157.101059 3298102.0 158.108688 436528.84375 159.116699 6489382.5 161.095551 286481.625 161.132324 2781143.25 167.106323 403439.96875 169.10141 1120339.0 170.108994 300294.8125 171.116425 2930407.25 173.132721 2110204.25 175.112442 257291.359375 175.147766 774277.1875 177.126968 335480.125 181.102081 325643.6875 181.121719 355885.53125 183.116837 1820131.875 184.12323 264301.09375 185.132111 3494143.5 187.147751 1337741.625 189.127899 309820.0625 189.163971 301870.90625 191.106308 296265.65625 193.122635 284471.34375 195.138611 437319.4375 196.124802 441798.4375 197.131607 1256784.0 198.139771 325678.375 199.147842 5596936.0 201.163803 977069.0625 203.142151 285604.71875 207.137451 653996.0625 209.132431 2143926.0 211.147705 1557131.75 212.156586 329155.875 213.163284 4553168.5 215.179352 831874.625 215.771484 247621.140625 219.138245 277320.90625 221.154709 376421.3125 223.148346 474881.59375 225.163315 1261004.75 226.095291 243134.859375 227.143997 1792711.75 227.179062 2969369.0 229.158279 550972.8125 233.155151 241813.859375 237.16301 434457.09375 239.178986 5243696.0 241.158356 502797.40625 241.195007 931753.75 243.175125 238275.28125 245.153183 2817174.75 247.168884 1134435.125 250.683487 230185.671875 253.195801 281112.65625 254.202499 2284884.25 255.173859 385404.53125 255.210205 774148.875 259.168945 1183269.875 261.18454 827476.8125 263.179321 337603.9375 265.192841 287841.5625 273.184082 1472543.25 287.198883 469916.0625 290.839172 215987.828125 295.241425 331235.34375 299.202911 480617.6875 313.217163 403266.59375 319.241241 1639395.5 337.253021 1727864.875 355.262543 27442716.0 373.273468 503926.28125 478.332581 1404773.625 496.343597 1346098.0 514.352112 21826024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341721 PEPMASS=514.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO5/c1-18(5-12-28(35)36)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-21(15-19(30)16-26(29)33)32-20-6-8-22(37-4)9-7-20/h6-9,18-19,21,23-27,29,32-34H,5,10-17H2,1-4H3,(H,35,36)/t18-,19+,21?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 INCHIAUX=MHNVYWNHCCKDDG-NNPNUSPNSA-N PUBMED=3-ox-cholicacid_Amine_batch4_P6_B7_2.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341721 SCANS=54 52.645142 3934.895996 55.05505 26460.056641 57.150051 10562.326172 65.039436 4539.698242 66.205887 4188.605469 67.055069 31279.650391 69.070557 11560.259766 69.755737 5084.378906 72.396744 4527.740723 79.054916 43111.535156 81.057823 6383.688477 81.066116 8199.641602 81.070534 115507.898438 83.049477 14715.730469 83.086258 27014.666016 85.065063 20072.435547 90.45536 4417.483398 91.038231 5673.23584 91.054764 59886.953125 92.050034 46150.921875 92.551552 37550.128906 93.057693 66858.9375 93.070374 115333.1875 95.049393 6734.97998 95.080421 7059.023438 95.086067 111685.117188 97.064873 13128.891602 99.044403 47637.894531 101.059898 44534.382812 105.070229 183084.84375 107.085823 157611.890625 109.052498 43008.847656 109.064629 12694.357422 109.101402 77996.289062 110.060287 11571.30957 115.075623 6268.103516 117.070168 35583.839844 119.085693 206457.796875 120.000122 5296.759766 121.10125 152763.53125 122.027168 7436.401855 123.067596 9661.404297 123.080566 17770.326172 123.116829 16614.992188 124.022537 11169.708984 124.056908 17541.566406 124.075783 2797821.5 124.100052 8777.461914 124.112411 6495.569336 126.029953 4618.528809 127.075241 13191.299805 129.070038 17938.197266 130.077728 10602.999023 131.08551 130236.359375 133.091248 10281.441406 133.101181 164769.28125 135.080276 9717.454102 135.116791 84771.945312 136.075851 10305.543945 137.0961 9327.046875 141.091187 6822.738281 142.078018 10927.443359 143.085617 61112.035156 144.093277 10894.792969 145.08931 7133.93457 145.101059 206468.4375 145.112869 7402.8125 147.080048 9077.599609 147.116684 240991.125 147.128479 11174.067383 149.09584 14977.730469 149.132538 56293.539062 151.110901 6212.57666 153.091202 7461.454102 155.085403 12324.751953 156.092804 7839.33252 157.101105 88228.429688 158.109146 7822.039551 159.11673 184782.0625 161.096191 10886.557617 161.118683 8248.360352 161.132324 222818.90625 163.111298 50520.007812 163.148026 30260.671875 165.127457 17975.333984 167.107056 10042.037109 169.101532 24589.236328 171.116608 75321.46875 172.125275 7124.56543 173.096512 6329.274902 173.13237 174329.984375 175.112228 26200.976562 175.147949 78012.648438 177.090546 6148.178223 177.12738 11263.198242 179.106415 11272.079102 181.100342 8652.319336 181.10527 8009.09668 181.122345 83081.8125 183.116714 28404.861328 184.124374 11260.592773 185.096436 11230.032227 185.132385 87998.695312 187.111862 12594.341797 187.147873 68622.070312 189.127563 16717.048828 189.16362 10133.503906 191.10704 13747.761719 191.141861 7305.217285 193.122543 41172.730469 195.119095 9373.28418 195.138 16838.494141 196.124084 8752.839844 197.13266 33503.683594 198.139923 7266.82959 199.110001 7478.58252 199.147888 178091.8125 200.154404 5276.980469 201.163589 47058.191406 203.177505 6314.208008 205.122284 20662.857422 207.137924 52812.824219 209.132507 29875.957031 209.151855 9863.337891 211.148422 34097.132812 212.158051 5587.567871 213.127731 8692.865234 213.163483 161457.53125 213.184052 7884.311035 215.143463 14502.708008 215.179199 81516.851562 221.154327 13600.040039 223.147903 12893.739258 225.163376 29301.720703 227.143478 36293.644531 227.178879 77553.296875 229.159225 12237.969727 229.19545 8052.128418 233.152679 9672.907227 237.163651 21930.511719 239.179062 76091.03125 240.181747 5792.472168 241.158218 16170.454102 241.194473 45862.652344 243.17482 14571.767578 245.153534 53216.480469 247.169159 57102.402344 253.194687 9772.439453 254.202454 45775.105469 255.173538 16454.648438 255.209976 44539.117188 259.168488 45311.390625 261.184906 62901.992188 263.178497 7907.591797 273.184723 47889.558594 275.200378 8208.196289 277.19574 7754.652344 287.201294 14617.945312 293.22757 7264.86084 295.242554 12233.849609 299.200775 15733.383789 309.258636 14607.525391 319.242218 45947.976562 337.251648 79685.117188 355.262573 980481.625 356.265686 9533.905273 357.268463 16395.373047 373.272736 31000.207031 449.413208 5534.547852 504.695801 5798.067871 514.287048 9730.186523 514.354187 170245.359375 519.416138 6530.237305 524.680359 5500.328613 END IONS BEGIN IONS TITLE=CCMSLIB00016341722 PEPMASS=565.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N4O6/c1-16(6-9-25(37)38)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)35)34-28(32)33-12-4-5-22(31)27(39)40/h16-24,26,35-36H,4-15,31H2,1-3H3,(H,37,38)(H,39,40)(H3,32,33,34)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 INCHIAUX=HJXFCMSUACFSRU-LZBQLPDASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341722 SCANS=55 52.62228 2317.507812 53.404289 2517.130859 59.562939 2284.276367 60.056332 9664.043945 62.82159 20847.542969 65.523682 2853.811523 67.054817 3433.285889 70.065826 56595.167969 72.081596 17004.316406 73.937576 3355.009521 74.627243 2609.488281 76.631363 2718.764893 78.545776 2547.73584 81.070343 6728.281738 91.054573 6462.959473 92.550903 18490.738281 93.070312 6610.183594 95.085907 7005.824219 97.076332 6362.486816 101.059807 2908.158447 105.07003 9508.011719 107.085716 8278.65332 112.087128 28626.728516 114.102821 55921.226562 115.444763 2942.339355 116.070702 68579.46875 119.085678 11783.757812 121.101112 6408.176758 130.097366 36925.429688 131.085693 6806.050293 133.100983 12862.34082 135.116608 5680.639648 143.08548 5338.192871 145.101501 15222.354492 147.116852 11403.450195 147.889801 3095.116455 157.100052 5718.115234 158.092239 84169.578125 158.973602 2866.972412 159.11705 16718.873047 161.132492 7002.614258 171.117172 6472.954102 173.131989 6501.394043 175.118958 56939.914062 182.036484 3780.665771 183.118164 4018.230225 185.132294 10059.624023 187.147461 4955.400391 199.148026 12671.399414 211.147583 3316.339111 213.164047 10294.641602 215.179214 3595.736816 221.152924 3593.539307 227.142166 3210.546631 227.17955 3366.614258 237.165985 3795.956299 239.179214 9954.415039 245.154434 3551.13623 247.168884 3159.644775 254.202621 3743.275391 273.184784 3245.428467 355.262512 31513.392578 429.490234 3529.753906 506.347443 23974.724609 516.267761 3356.261963 521.406738 6966.360352 547.384216 8816.336914 565.394897 371991.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016341723 PEPMASS=565.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N4O6/c1-16(6-9-25(37)38)19-7-8-20-26-21(15-24(36)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)35)34-22(27(39)40)5-4-12-33-28(31)32/h16-24,26,34-36H,4-15H2,1-3H3,(H,37,38)(H,39,40)(H4,31,32,33)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,29+,30-/m1/s1 INCHIAUX=CBDMYCDDNJAMMO-LZBQLPDASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341723 SCANS=56 52.62228 2317.507812 53.404289 2517.130859 59.562939 2284.276367 60.056332 9664.043945 62.82159 20847.542969 65.523682 2853.811523 67.054817 3433.285889 70.065826 56595.167969 72.081596 17004.316406 73.937576 3355.009521 74.627243 2609.488281 76.631363 2718.764893 78.545776 2547.73584 81.070343 6728.281738 91.054573 6462.959473 92.550903 18490.738281 93.070312 6610.183594 95.085907 7005.824219 97.076332 6362.486816 101.059807 2908.158447 105.07003 9508.011719 107.085716 8278.65332 112.087128 28626.728516 114.102821 55921.226562 115.444763 2942.339355 116.070702 68579.46875 119.085678 11783.757812 121.101112 6408.176758 130.097366 36925.429688 131.085693 6806.050293 133.100983 12862.34082 135.116608 5680.639648 143.08548 5338.192871 145.101501 15222.354492 147.116852 11403.450195 147.889801 3095.116455 157.100052 5718.115234 158.092239 84169.578125 158.973602 2866.972412 159.11705 16718.873047 161.132492 7002.614258 171.117172 6472.954102 173.131989 6501.394043 175.118958 56939.914062 182.036484 3780.665771 183.118164 4018.230225 185.132294 10059.624023 187.147461 4955.400391 199.148026 12671.399414 211.147583 3316.339111 213.164047 10294.641602 215.179214 3595.736816 221.152924 3593.539307 227.142166 3210.546631 227.17955 3366.614258 237.165985 3795.956299 239.179214 9954.415039 245.154434 3551.13623 247.168884 3159.644775 254.202621 3743.275391 273.184784 3245.428467 355.262512 31513.392578 429.490234 3529.753906 506.347443 23974.724609 516.267761 3356.261963 521.406738 6966.360352 547.384216 8816.336914 565.394897 371991.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016341724 PEPMASS=523.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H46N2O7/c1-14(4-7-24(34)35)17-5-6-18-25-19(12-22(32)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)31)30-20(26(36)37)13-23(29)33/h14-22,25,30-32H,4-13H2,1-3H3,(H2,29,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 INCHIAUX=BIAYESGTNRBCCZ-MWUWKDHASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341724 SCANS=57 50.564362 2238.624756 54.61013 2164.12085 55.12093 2538.802734 57.249882 2388.570557 60.043591 2465.885254 60.800369 2158.573486 67.401909 2689.590576 70.065727 7939.86084 74.02433 3090.382324 77.713173 2655.837402 81.069992 3014.448975 84.004837 2999.004639 84.04985 2185.667725 84.870667 2501.774902 87.055702 11365.112305 89.059853 4528.539062 91.054657 3853.074951 92.553871 11845.262695 93.070267 4207.308594 93.949928 2533.501221 95.085831 6638.597656 105.07048 6883.390137 107.08567 4616.733887 109.101196 4050.971436 113.095612 2644.401367 116.034264 4087.734131 116.070686 9848.771484 119.085457 9231.717773 120.624359 2783.81543 121.100891 3468.750977 131.085358 3334.526367 132.065491 5961.441406 133.06073 105905.40625 133.068741 2341.947754 133.085312 3457.76123 133.100586 8510.083984 134.044418 3160.279785 145.100555 13034.602539 147.116669 8621.220703 155.085358 3899.825684 157.101105 6859.328125 158.432693 3085.874756 159.116425 11405.425781 161.132294 5763.548828 171.11644 5138.435547 183.116791 4565.96582 184.231857 2976.643799 185.131836 7871.463867 197.132294 3452.594727 199.14801 11950.008789 211.147903 5740.408203 211.211868 2762.361816 213.162659 8681.861328 227.142746 4203.054688 227.179993 3991.04126 239.17955 6480.456543 241.193756 2972.802734 245.153229 3686.498047 247.169525 3732.50708 254.203873 4109.198242 259.169952 3666.404785 319.237457 2837.306641 355.262604 50489.285156 356.265869 3056.630859 523.368042 35275.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016341725 PEPMASS=524.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H45NO8/c1-14(4-7-23(32)33)17-5-6-18-25-19(12-22(31)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)30)29-20(26(36)37)13-24(34)35/h14-22,25,29-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 INCHIAUX=ROSPRWVLSSLSNG-MWUWKDHASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341725 SCANS=58 53.08363 1924.026611 62.898201 3200.578125 65.561821 2174.486572 88.039772 6194.531738 90.366966 2590.764893 92.548851 7720.133301 95.086349 3325.678711 107.085678 5888.411621 116.034393 4229.588379 116.070953 4185.562988 119.085587 8033.948242 133.060913 5652.964355 133.101868 4181.530762 134.044769 38975.152344 145.101349 6928.15918 147.116287 3845.814209 155.085388 3819.89502 157.101196 5057.54541 159.116806 9285.582031 169.101471 2670.246826 183.117157 4223.129395 194.059326 2535.130859 197.134155 3088.489502 199.149673 4412.554199 211.148041 3444.230469 212.729431 3650.54126 213.163773 5179.55127 239.180298 5040.85498 264.777252 3199.105469 273.183655 4422.050781 355.26358 36324.820312 506.299011 3840.124023 524.308472 5870.758301 524.372559 10690.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016341726 PEPMASS=524.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H45NO8/c1-14(4-7-23(32)33)17-5-6-18-25-19(12-22(31)28(17,18)3)27(2)9-8-16(10-15(27)11-21(25)30)29-20(26(36)37)13-24(34)35/h14-22,25,29-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,25+,27+,28-/m1/s1 INCHIAUX=ROSPRWVLSSLSNG-MWUWKDHASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341726 SCANS=59 54.255489 2032.335449 58.257751 3158.182373 74.024246 8327.106445 74.137047 2627.922607 75.697723 2610.152832 79.054733 4318.445312 79.511848 2544.990479 81.070717 6599.691895 83.086319 2963.352539 83.51252 3380.077148 86.096916 14673.067383 87.100304 5487.457031 88.039757 16356.682617 91.054703 2691.55835 92.54879 9683.011719 92.554871 5190.110352 93.070351 4913.141113 95.085968 5931.024902 101.060013 2721.675781 105.069923 8211.129883 107.085518 11665.357422 115.677872 2933.770996 116.034286 7395.578613 117.07003 3704.320801 119.085533 11801.115234 121.101051 3749.752441 121.696541 2791.033447 131.085388 6984.291504 131.482498 2857.056885 132.092728 3110.233887 132.101929 24390.572266 133.104141 9987.986328 134.044678 85673.15625 135.116913 4212.462402 143.085587 5830.041504 145.100998 20953.457031 147.117157 15580.130859 157.102036 6331.87793 159.116837 16334.101562 161.131897 8751.245117 171.116806 3914.295898 173.132004 4792.883301 183.117203 4526.808594 185.131607 13873.274414 187.147827 4703.125977 199.148041 14983.658203 209.132858 5583.341797 211.147354 3860.398193 212.151733 3354.040283 213.163162 13685.856445 214.166794 4127.54541 227.141586 4852.060059 227.179367 9802.916992 239.179276 9737.152344 241.194702 3050.635254 245.154602 7047.038086 247.167542 6201.300293 254.202591 7483.44043 271.171906 3318.944336 319.241608 4103.916016 320.792236 3150.963867 337.251678 5022.642578 355.262848 75658.5 356.265778 12384.955078 357.269592 18189.669922 488.3013 21075.507812 497.910889 3835.976807 506.310852 23219.974609 524.316223 47828.386719 524.384277 17211.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016341727 PEPMASS=537.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H48N2O7/c1-15(4-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(12-16(28)13-22(26)32)31-21(27(37)38)7-8-24(30)34/h15-23,26,31-33H,4-14H2,1-3H3,(H2,30,34)(H,35,36)(H,37,38)/t15-,16+,17?,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1 INCHIAUX=FTPPCMXFWFIIQM-BWQRVVCDSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341727 SCANS=60 55.640961 2412.386475 59.70969 4811.29834 59.712502 3627.09375 63.071949 2224.192627 65.882713 2748.128174 65.986351 2462.597656 80.789093 2776.682861 84.044861 9215.157227 84.081207 12869.914062 86.09684 6272.738281 87.681351 2551.737061 92.550568 20146.560547 105.070351 5792.208984 107.085663 6172.778809 109.101486 2793.518311 119.085579 6176.304199 127.848824 2748.656982 128.107117 10562.015625 129.110596 3861.827393 130.049866 33846.300781 130.086319 12023.165039 131.085388 3519.820557 133.101273 9491.889648 137.211075 3193.735107 145.10141 12603.610352 145.133377 27470.607422 146.136978 9704.195312 147.076202 40544.375 147.113632 12753.068359 150.058487 4073.199463 157.10083 5524.194824 159.11647 9393.445312 174.433441 2842.888916 175.799988 3367.03418 185.132706 3803.964844 199.148056 7559.626465 200.15242 4757.619629 213.163712 5627.203613 239.179688 6578.282715 245.153625 4906.702637 355.263794 24251.275391 356.266113 4171.185059 357.27124 3947.317139 403.74115 3174.44751 461.141602 3159.790039 464.438599 3243.049805 514.444763 3721.028809 519.384155 5144.977051 537.415405 68555.34375 543.879395 3183.58667 END IONS BEGIN IONS TITLE=CCMSLIB00016341728 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(30)31)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(27-13-23(32)33)10-15(25)11-20(24)28/h14-21,24,27-29H,4-13H2,1-3H3,(H,30,31)(H,32,33)/t14-,15+,16?,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=FHWOMWCZXVVWPN-FTKNGHMZSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341728 SCANS=61 51.810051 10316.342773 51.812729 63494.085938 55.05513 27799.875 55.057098 3817.836426 58.444019 4376.46582 67.055023 37679.40625 69.070457 13365.980469 71.049721 8016.949707 76.039963 375211.8125 77.413177 5060.81543 79.054871 61744.769531 81.066101 8645.270508 81.070503 112838.757812 83.049583 18554.130859 83.086357 27407.035156 83.125488 5114.247559 85.065353 35276.210938 91.054749 56362.597656 91.086853 4847.325684 91.824944 4674.414551 92.550194 35567.15625 93.065178 8015.855469 93.07048 105006.117188 95.085938 159273.546875 97.065109 8938.0625 99.044403 26227.476562 101.060043 59453.226562 105.07019 180566.78125 107.085762 198087.828125 109.064651 17132.763672 109.101433 90418.570312 114.055473 16578.5 115.075859 7234.965332 117.070038 43191.925781 119.085632 230871.765625 121.101257 109215.289062 123.080559 33224.394531 123.116791 21458.685547 127.075233 16014.629883 128.06218 6938.714355 129.069916 31007.339844 130.077866 6136.863281 131.075806 8830.515625 131.085419 160918.34375 133.091217 12320.740234 133.101059 209376.640625 135.080505 14762.100586 135.116745 93469.023438 137.095795 12861.696289 139.074753 10306.875 141.069458 7817.435059 141.090775 14896.643555 142.077332 6850.145996 143.085373 102181.820312 144.093094 26578.417969 145.089325 12290.728516 145.101044 383423.15625 147.080643 10428.033203 147.116653 273523.28125 147.126297 5279.069336 149.096161 27140.714844 149.132217 44865.746094 153.09111 10471.665039 155.085388 24465.802734 156.092834 12578.46875 157.088181 7122.282227 157.101105 187130.3125 157.11084 3826.512695 158.108307 13134.628906 159.103134 13659.991211 159.116623 367883.6875 161.096085 8222.179688 161.132248 162784.53125 163.111618 17301.488281 163.147598 20310.507812 165.126831 10625.308594 167.085831 7586.451172 167.106522 32375.921875 169.100845 58826.496094 171.116638 168452.75 171.131363 8440.003906 172.124832 10632.888672 173.096283 16230.202148 173.132141 139941.375 175.111694 29448.492188 175.147888 52629.617188 177.127075 15874.126953 179.106339 7495.514648 181.10083 20203.779297 181.121902 36963.636719 183.116623 96221.890625 184.124557 14226.912109 185.096146 18658.720703 185.132355 211395.28125 186.139572 16393.537109 187.111618 16099.850586 187.147934 75264.703125 189.126892 19727.796875 189.162689 28896.636719 191.106415 18453.058594 193.122375 43503.992188 195.118179 26783.779297 195.135269 25700.716797 196.124741 14282.475586 197.132507 80418.523438 198.139893 17828.867188 199.12886 7209.731445 199.147873 299329.125 199.166672 8765.399414 200.155426 7121.586426 201.127472 7051.180176 201.163177 55761.070312 205.121979 14454.884766 205.159851 6515.444824 207.137726 37200.488281 209.132172 116920.773438 209.15097 6427.179688 210.140305 8021.782715 211.074951 9576.253906 211.147873 108708.367188 212.155853 15662.662109 213.130157 13273.404297 213.163391 258238.1875 213.184082 9255.495117 215.142609 9716.358398 215.179321 60332.535156 217.158844 8960.295898 219.137253 11051.953125 221.153381 32766.669922 223.148224 29496.146484 225.16362 66768.015625 225.646164 5271.013672 227.143478 123216.4375 227.178802 180861.125 229.158432 30608.980469 229.194733 15609.621094 233.153198 17408.640625 235.147919 8290.533203 235.1689 13039.268555 237.163574 52029.167969 239.179108 236419.671875 241.158676 20015.824219 241.194824 73734.890625 243.173981 17065.162109 245.153107 192420.953125 247.16893 94936.054688 249.162827 10930.875977 251.179642 12190.464844 253.194824 31559.630859 254.202423 147948.5625 254.228775 10664.137695 255.174072 14204.239258 255.210251 61790.152344 259.168884 82811.8125 261.184235 73081.101562 263.178436 15843.90332 265.194489 7304.337402 267.174377 7154.876465 267.212341 7388.450684 271.170959 8680.571289 273.184235 71736.5 275.201447 6800.0625 281.189941 11375.499023 285.18454 9697.566406 287.199554 24529.042969 293.226196 7429.863281 295.241425 14465.912109 299.199097 26985.21875 301.216064 8316.125977 309.22287 7315.068359 309.257385 18373.1875 313.215607 68146.085938 319.241089 114505.835938 321.237854 5954.739746 337.251801 140148.5625 340.238708 8340.632812 355.262512 2019628.625 373.273926 32895.121094 384.29187 7798.01123 412.285309 16908.625 413.195007 14508.254883 430.294525 770814.0 448.305328 454278.5625 466.315247 1205930.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341729 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(30)31)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(27-13-23(32)33)10-15(25)11-20(24)28/h14-21,24,27-29H,4-13H2,1-3H3,(H,30,31)(H,32,33)/t14-,15+,16?,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=FHWOMWCZXVVWPN-FTKNGHMZSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341729 SCANS=62 51.812641 4020.376953 55.054981 9482.919922 67.05484 12275.898438 69.070488 4096.148926 72.049248 2781.318115 74.101173 2878.406982 76.039993 98488.921875 76.076302 5003.062012 79.054703 15529.438477 81.07045 31934.927734 82.743813 3033.47168 83.049431 3297.179932 83.085983 8943.913086 85.065201 11134.583984 88.813629 3360.418457 91.054703 16739.320312 92.549339 11060.845703 93.07029 30302.005859 95.085922 42520.234375 96.679512 3267.202881 97.06501 4316.715332 99.038643 2981.452393 99.04496 7121.827148 101.060097 26716.158203 104.452469 3284.927002 105.070183 56483.339844 107.085808 68621.1875 109.06517 5391.683594 109.10144 29732.603516 111.080009 3379.681396 117.069847 12098.900391 118.022537 3247.887207 119.085663 74770.984375 121.101219 31488.494141 123.080513 9950.021484 123.116829 5180.938965 127.074867 6663.532227 129.069595 9145.676758 131.08548 46892.21875 133.101013 69601.398438 135.116745 33174.480469 137.096207 5304.666992 141.090927 4979.479492 141.153168 2975.222168 143.085358 32496.394531 144.093521 6097.745605 145.089325 5600.654785 145.100998 121180.890625 147.105392 5917.371582 147.116669 76630.953125 147.371429 3252.063721 149.095581 5709.83252 149.132584 20013.892578 153.090927 4966.375977 155.085114 8776.90332 155.10434 3400.416748 157.100983 50018.285156 159.116623 116359.640625 159.126862 3109.480469 161.132111 46487.230469 163.11142 6587.302734 163.148758 7939.223145 167.106384 7183.416016 169.100693 17240.646484 170.109421 5638.410645 171.116745 46404.652344 172.124573 4958.189941 173.132233 45790.476562 175.111679 6998.564453 175.148056 10974.094727 177.12709 8110.864258 181.101074 4221.73291 181.122055 11712.996094 183.116699 31748.197266 185.096741 7764.367676 185.132263 70334.757812 187.11232 5249.210449 187.147888 34420.40625 189.126816 4705.331055 189.163422 5321.053223 191.105865 4804.771973 191.143433 3710.027344 193.122299 10058.793945 195.116974 7163.070312 195.138153 11742.869141 196.124451 5829.643555 197.132507 26627.667969 198.140869 4274.01416 199.147903 94919.890625 201.127731 5434.056641 201.163513 20956.570312 202.373199 3246.23877 203.1427 3930.32251 205.122223 3775.689941 207.119629 4138.414551 207.138474 10936.890625 209.132172 41808.160156 209.15152 5624.436523 211.14772 39727.800781 212.155655 4112.430664 213.163376 79178.554688 215.17894 16633.505859 221.153244 13391.829102 223.147354 11247.081055 225.163132 25634.863281 227.143265 49418.261719 227.178543 57280.363281 229.158386 11744.25293 233.153351 10245.783203 235.168259 6117.319336 237.163849 12329.020508 239.178818 69277.070312 241.157379 8258.251953 241.194351 27015.853516 243.174072 5456.405273 245.153336 80662.804688 247.169098 37681.910156 249.162888 3325.241211 251.179337 4798.387695 253.195496 7510.744629 254.202362 49681.238281 255.17366 5690.313965 255.210526 14749.472656 259.168854 39550.238281 261.184509 25484.277344 273.184113 33504.6875 275.200897 4424.071777 287.201477 10833.298828 295.207214 4240.518066 295.241852 4670.756836 299.19989 9431.525391 309.258057 6240.272461 313.21524 6440.784668 319.240692 52394.820312 337.214233 4876.437012 337.252258 59370.164062 355.262482 934174.3125 358.147858 3338.833984 373.271637 23674.326172 430.292816 12029.583984 466.311401 83889.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016341730 PEPMASS=565.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O7/c1-16(2)28(29(39)40)33-25(36)15-32-19-10-11-30(4)18(12-19)13-23(34)27-21-8-7-20(17(3)6-9-26(37)38)31(21,5)24(35)14-22(27)30/h16-24,27-28,32,34-35H,6-15H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t17-,18+,19?,20-,21+,22+,23-,24+,27+,28+,30+,31-/m1/s1 INCHIAUX=STNOPELIFFXISI-UGVIKRQQSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341730 SCANS=63 55.054901 3319.860596 58.310829 3052.644043 58.59903 3363.706055 58.818039 7555.527832 60.819069 5540.536133 62.817471 4249.934082 62.820351 11827.069336 64.900787 3258.304443 64.915894 3870.83374 65.113892 3960.645264 67.054901 4309.79834 72.081467 56126.824219 81.070427 10574.885742 91.054817 5835.459473 92.549522 20251.822266 92.555634 5863.580078 93.070396 5286.52832 95.085899 14663.199219 99.043961 4531.686035 101.059578 5290.431152 103.05439 4146.714355 105.070236 14101.160156 107.086037 15580.341797 109.101448 7599.44873 118.086441 79925.789062 119.085831 19856.140625 121.101089 9229.304688 129.094543 3951.314697 129.102219 173674.578125 129.11203 4741.399414 131.085693 17126.275391 133.101364 13072.388672 135.116714 8998.014648 137.087204 4644.226074 143.085831 12091.999023 145.101151 35931.875 147.116669 23849.535156 157.098389 29743.351562 159.116562 28103.355469 161.131882 20028.53125 169.100922 10704.540039 171.116852 15238.199219 173.132217 9631.833984 175.091949 6928.219727 175.095078 3503.023926 175.107559 220642.125 183.117142 17101.824219 185.132065 21021.53125 187.148453 9574.388672 199.148148 25206.15625 209.13266 12147.686523 213.164017 24150.240234 215.179733 4879.026855 225.162872 6334.313965 227.143127 8499.331055 227.179947 11281.883789 237.16304 5469.488281 239.179352 25732.083984 241.195572 7739.470703 245.154129 18908.898438 247.167664 6831.164551 254.203079 13200.148438 255.21051 5331.068848 259.170074 9643.87793 273.185425 5519.665527 337.251923 8441.319336 353.246033 6002.492188 355.262421 95290.0625 355.304138 7568.887695 366.467224 4518.610352 384.288361 24080.076172 397.725983 5575.116699 402.300507 6209.64209 420.309326 8760.751953 506.35202 12563.0625 529.362488 125714.492188 547.373596 98608.671875 552.26886 4469.526855 565.384216 215438.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016341731 PEPMASS=565.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O7/c1-16(2)28(29(39)40)33-25(36)15-32-19-10-11-30(4)18(12-19)13-23(34)27-21-8-7-20(17(3)6-9-26(37)38)31(21,5)24(35)14-22(27)30/h16-24,27-28,32,34-35H,6-15H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t17-,18+,19?,20-,21+,22+,23-,24+,27+,28+,30+,31-/m1/s1 INCHIAUX=STNOPELIFFXISI-UGVIKRQQSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341731 SCANS=64 52.534801 2565.621582 55.054901 5795.154785 58.09956 2864.055664 62.82032 15605.142578 67.054893 8313.241211 72.08149 117525.40625 72.087463 4001.141846 79.05468 8167.760254 81.07048 18917.345703 83.085983 7194.35791 85.065277 6174.896484 91.05455 12157.279297 92.553833 15912.586914 93.070282 13582.041992 95.085876 23154.861328 99.04406 5324.488281 101.06015 8963.138672 105.070251 34870.042969 107.085907 35673.332031 109.064827 3306.425293 109.101471 14045.520508 116.070427 5535.919434 117.070099 7131.025879 118.086449 176063.890625 118.095078 7764.722168 119.085632 36484.367188 121.065178 3112.196777 121.101547 15563.328125 123.080193 5457.970703 129.102264 426552.96875 130.078079 5541.406738 131.085464 27417.396484 133.101227 30189.613281 135.117081 16536.298828 143.085571 14600.929688 145.101074 63330.816406 147.116409 35657.421875 149.132339 6823.499023 155.085541 4785.61377 157.097412 75014.054688 159.116684 51603.265625 161.132278 17421.900391 163.14856 4626.840332 167.105682 4631.730957 169.100983 9590.15332 171.116852 24527.095703 173.13179 23480.390625 175.10759 699108.375 175.14798 10150.837891 177.092331 3223.142822 183.116562 12673.198242 185.132904 29412.126953 187.110199 4473.92627 187.148117 14697.439453 191.105453 4453.628906 196.124664 3997.2854 197.132812 9611.321289 199.148254 39189.078125 201.164246 6919.17334 207.137451 6030.864258 209.132111 13153.217773 211.148224 17794.523438 212.15567 3387.595215 213.163666 39201.230469 215.179703 7981.466309 221.154236 4153.876953 223.147675 5461.524902 225.163452 8982.629883 227.1427 14816.235352 227.179138 25673.582031 237.164551 5245.783691 239.179123 35624.425781 241.157684 3696.291992 241.195572 9290.631836 245.153564 22307.058594 247.168655 22584.792969 254.202225 23025.927734 255.211197 7026.827148 259.169342 12047.073242 261.184052 10218.779297 273.184174 8822.760742 319.241272 9080.856445 337.25235 9646.967773 355.217773 7866.444336 355.262451 192852.671875 361.612274 3353.824707 506.349701 10333.0625 529.364319 22377.466797 534.867981 3380.737305 547.373596 43621.046875 565.384583 301029.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341732 PEPMASS=546.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47N3O6/c1-16(4-7-26(36)37)20-5-6-21-27-22(13-25(35)30(20,21)3)29(2)9-8-18(10-17(29)11-24(27)34)33-23(28(38)39)12-19-14-31-15-32-19/h14-18,20-25,27,33-35H,4-13H2,1-3H3,(H,31,32)(H,36,37)(H,38,39)/t16-,17+,18?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=LAISECILVNCOIT-QTCUUKFCSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341732 SCANS=65 55.05508 9115.705078 60.702541 11191.003906 60.705841 43446.417969 64.854797 5258.133301 67.05484 10641.176758 71.011963 4395.631348 71.253693 4191.55957 79.054787 18986.134766 81.070396 27228.205078 83.060997 31293.470703 83.086143 10080.574219 85.065376 7111.983887 91.054588 18220.371094 92.550957 44692.878906 93.045212 23357.519531 93.070351 27074.724609 95.060791 48726.503906 95.085953 38466.882812 99.044144 5275.06543 101.059853 11138.919922 105.070251 44466.25 107.085854 47335.574219 109.065063 4563.70166 109.101646 24922.632812 110.07151 984634.6875 112.087334 8583.265625 115.643112 5406.859863 117.07032 6820.081055 119.085617 71558.882812 121.101143 26061.558594 123.080437 9112.244141 123.117104 6724.768066 125.623932 4922.727539 129.069778 8855.426758 131.08522 39530.832031 133.101196 47172.074219 133.940811 5128.130371 135.11702 21804.992188 136.583481 4902.646973 138.06604 7134.417969 139.049927 6150.720215 142.077209 4813.215332 143.085205 24378.449219 145.100922 88951.28125 145.522552 4625.617676 147.116592 53066.835938 149.132431 9237.738281 154.620331 5024.558105 155.725922 4879.44873 156.076614 1591545.625 157.101196 50298.773438 159.116669 82904.882812 161.132584 34244.488281 169.101486 16982.583984 171.116348 32805.710938 173.132156 28004.941406 175.148575 7980.895996 181.122574 10422.668945 183.117325 26112.839844 185.132431 48070.996094 187.147934 25224.289062 189.162872 6666.434082 193.122147 6484.185547 197.132965 14148.220703 199.147842 54478.207031 201.163452 17694.380859 207.135773 5502.615723 209.132172 22087.542969 211.14769 26177.447266 213.163406 54201.1875 215.17894 11120.058594 223.148331 9463.291992 225.163162 18696.232422 227.143173 23538.300781 227.17926 35795.421875 229.159592 7886.405762 237.163467 7416.800293 239.178802 54682.320312 241.159073 7881.119141 241.194244 8271.302734 245.153625 15893.707031 247.168884 15945.038086 254.202927 29142.167969 255.210861 13718.233398 259.1698 14828.12793 261.18512 14274.125977 273.185181 19842.634766 287.200958 6575.37207 319.23996 10318.25 337.251862 13902.931641 355.262329 155254.78125 500.351532 14388.757812 528.343933 8065.989258 546.352905 851975.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341733 PEPMASS=508.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 INCHIAUX=VYCOETMQRYWLJC-FBVBCIPJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341733 SCANS=66 52.476002 8429.709961 55.054729 32641.154297 56.050411 54222.90625 56.47826 9485.669922 56.48333 29058.472656 64.485771 9328.816406 67.054993 69122.617188 68.874779 8838.195312 69.070343 25660.136719 70.06588 74576.59375 71.069 11175.712891 71.338303 8221.833984 79.054916 89214.5 81.066177 15211.327148 81.070473 200274.078125 83.049606 26895.40625 83.086227 74886.929688 85.06517 51253.210938 88.814819 11305.033203 90.037743 869446.625 90.043556 27046.164062 91.054703 118344.476562 92.550194 44244.511719 93.070389 188530.25 95.049637 14836.770508 95.085953 256268.5 97.101387 22622.699219 99.044342 51616.914062 100.021568 17985.960938 101.005829 14191.269531 101.060089 115073.015625 105.063049 18668.257812 105.07016 358487.59375 107.085892 363168.875 107.09314 16969.539062 108.088913 10771.974609 109.064758 32901.515625 109.094177 15120.151367 109.101418 181448.421875 111.080223 10344.242188 116.07077 279823.3125 117.069977 59194.453125 117.074188 61592.96875 118.032303 1767704.875 118.039177 20890.583984 118.041206 21251.285156 118.075462 23191.9375 119.085693 430449.34375 119.092613 9461.996094 119.094223 16772.519531 120.089157 16747.261719 121.064369 17535.992188 121.093483 9041.091797 121.101227 200206.4375 123.080711 58056.667969 123.116821 46166.152344 123.818176 10623.074219 123.83017 9095.983398 127.075279 40631.542969 128.061996 17048.021484 129.070114 50407.105469 130.077454 16255.859375 131.085495 304013.46875 132.088562 12954.462891 133.101013 368891.25 135.080643 21766.058594 135.116669 163308.09375 137.095901 27455.683594 141.027283 12176.307617 141.091049 29330.771484 142.077454 29614.679688 143.085556 179048.765625 144.093536 35289.480469 145.089401 24608.140625 145.101089 667749.0 146.104568 29078.128906 147.08049 20936.048828 147.11673 469344.65625 149.096024 49306.753906 149.132339 75047.109375 153.090622 24968.904297 155.085617 35775.765625 156.093079 29912.150391 157.101028 323041.59375 157.114548 11460.125 158.108185 26876.222656 159.103195 17085.753906 159.107407 10903.135742 159.116714 606095.625 160.12027 26830.017578 161.096069 13511.425781 161.132355 229209.0 163.111847 29561.054688 163.148407 27177.384766 165.127731 16803.814453 167.10672 39639.953125 169.100891 102044.734375 170.107941 21123.832031 171.116653 244840.28125 172.122437 19088.662109 173.09642 22881.013672 173.13237 236514.046875 175.112503 32538.078125 175.148193 85331.367188 177.127991 28562.769531 179.107101 13450.053711 181.101456 32844.386719 181.12175 66380.390625 182.108551 10981.537109 183.116745 161780.4375 184.124359 28272.347656 185.096497 28741.916016 185.132339 368178.75 186.138123 32903.449219 187.112 23494.064453 187.148224 158739.5 189.127792 25523.728516 189.164337 43005.074219 191.107147 37303.894531 191.143524 13542.317383 193.121887 62498.796875 194.108673 12322.9375 195.03006 10086.363281 195.117432 37371.230469 195.13829 39308.792969 196.09613 10607.974609 196.125443 32052.197266 197.132019 124412.234375 198.140259 22081.072266 199.113007 22238.955078 199.14798 511347.4375 200.1539 30056.861328 201.164062 121517.65625 203.144165 19466.839844 205.122421 23627.611328 207.137238 54192.046875 209.132523 223207.0 209.151062 12824.176758 210.140091 29131.951172 211.147736 202563.21875 212.15593 18519.195312 213.163559 499069.71875 214.168457 13744.155273 215.143723 34183.484375 215.179382 104159.804688 219.139725 18947.679688 221.153625 49761.390625 223.148041 68624.835938 225.163544 133067.84375 227.143433 227067.03125 227.178955 286112.6875 227.200119 18547.587891 228.18396 15247.098633 229.158783 50318.648438 229.193207 14595.745117 233.155014 29440.369141 235.170761 33243.628906 237.162598 82091.351562 239.179092 396933.90625 240.183197 18210.257812 241.159546 42447.195312 241.19455 125355.3125 243.175507 25129.775391 245.153412 381577.65625 247.169098 184304.46875 249.185791 11727.844727 251.179413 21036.699219 253.195007 21729.605469 254.202621 234454.640625 255.175781 35622.210938 255.210083 114054.367188 259.168915 188485.828125 259.193604 13346.609375 261.185333 141186.3125 262.189758 12984.039062 267.212799 11264.677734 269.191833 20357.521484 273.184479 139502.53125 275.202393 22455.513672 277.19693 19141.224609 281.195709 13365.182617 287.202789 43185.289062 293.23056 13655.626953 295.207336 12458.825195 295.243835 15532.046875 299.201813 41214.945312 309.257568 21880.828125 313.21933 19691.019531 319.241272 223228.65625 337.252167 256867.609375 355.175507 47649.683594 355.197113 82084.390625 355.21933 85259.882812 355.262665 3981664.5 356.2659 46999.027344 357.269653 139715.46875 373.273132 115446.703125 472.286774 174977.890625 490.30426 36901.300781 508.30719 78159.851562 508.366211 439520.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016341734 PEPMASS=508.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H45NO5S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21-9-11-35-26(21)34/h15-23,25,29-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 INCHIAUX=VYCOETMQRYWLJC-FBVBCIPJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341734 SCANS=67 52.474201 31102.857422 52.476219 119672.773438 54.477409 43418.554688 55.054981 94586.023438 56.050362 67650.796875 56.4785 62608.859375 56.484501 71728.476562 67.054779 116491.46875 69.07048 49523.472656 70.065773 64690.453125 72.08149 449757.65625 79.054749 124242.296875 81.070396 299771.21875 83.049599 49096.441406 83.08593 85329.203125 85.065353 56080.050781 89.274582 41712.0625 90.037727 1171826.25 91.054848 186385.84375 92.550423 222238.75 93.070381 381656.0625 95.085907 413319.84375 101.059837 146948.078125 105.070129 557251.5 107.08577 557814.0625 109.101463 275405.4375 116.070709 205427.390625 117.069733 76978.632812 118.023804 87541.054688 118.03228 2098418.5 118.086403 1045858.6875 118.094833 48294.390625 119.085663 681795.1875 121.101158 329157.96875 123.08033 78325.601562 123.116364 70062.179688 127.075539 48145.386719 128.053314 38201.355469 129.070023 106313.25 131.085495 488060.46875 133.101059 589389.8125 135.080139 49783.507812 135.116547 222442.0625 141.090851 38883.371094 143.085403 326217.15625 144.092926 45870.503906 145.089325 49561.605469 145.100998 1213949.5 147.116714 732462.8125 149.096344 61401.382812 149.132431 144580.8125 155.084946 51795.820312 157.101013 619728.375 159.11673 1039745.375 161.132248 542786.0 163.112701 49257.960938 163.148178 56267.660156 167.106445 91834.101562 169.101013 173866.015625 171.116623 463682.9375 172.121292 36234.625 173.095322 59555.273438 173.132034 340824.59375 173.247162 42167.34375 175.112167 86567.101562 175.147827 157457.5625 177.12825 45143.332031 181.099899 47389.582031 181.122009 74874.0625 183.117004 284192.09375 184.123566 39689.09375 185.095703 68778.015625 185.132339 719183.0625 186.14035 62720.347656 187.147873 277217.59375 191.106491 61116.78125 193.122284 120681.007812 195.116623 94934.414062 196.124557 56131.539062 197.132675 203557.71875 198.139984 54670.695312 199.14798 862618.8125 201.163055 218209.015625 203.14241 48895.296875 205.121063 51430.929688 207.138351 108380.0 209.132126 381820.625 211.147873 307132.40625 213.163406 881416.125 215.179413 166607.109375 223.14772 119762.992188 225.163651 168563.796875 227.14299 441851.625 227.178711 596330.0 229.158875 63083.535156 233.154205 73629.085938 235.167618 50924.597656 237.163361 141761.0625 239.179184 665346.1875 241.159607 55999.113281 241.194656 236716.484375 245.153351 568984.875 247.16925 270855.34375 253.194336 83243.796875 254.20256 356545.71875 255.174316 62097.84375 255.210297 158629.15625 259.168091 246028.03125 261.184082 210794.96875 263.179047 48863.050781 273.184235 322894.75 277.194611 64062.023438 285.185028 54529.9375 287.199738 66961.0625 295.243103 51398.828125 299.200348 155759.453125 313.214935 213140.359375 319.240997 369102.1875 337.252289 425727.53125 355.262573 6762207.5 357.268768 42607.191406 373.272614 54036.0 444.29129 159092.921875 472.286621 2600212.0 472.338135 165332.109375 490.29425 873368.625 490.350739 128100.117188 508.305664 967452.3125 508.36087 1363873.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341735 PEPMASS=522.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-19-11-12-29(4)18(13-19)14-23(32)26-21-9-8-20(17(3)7-10-25(34)35)30(21,5)24(33)15-22(26)29/h16-24,26-27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17+,18-,19?,20+,21-,22-,23+,24-,26-,27-,29-,30+/m0/s1 INCHIAUX=PYZGNGVIXXWRFQ-NUTPKRDOSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341735 SCANS=68 51.373562 2496.074463 55.05526 4919.482422 58.038849 5112.891113 58.041969 36634.089844 63.077579 2910.275146 67.05481 5421.484375 69.070549 10557.93457 71.986153 2817.081787 72.623901 3129.168213 75.565613 2771.100342 76.160789 2677.946533 79.054863 11562.777344 81.070557 14591.245117 83.04937 3287.285889 83.086067 6087.038086 85.065407 3800.257812 86.060783 4301.118652 86.097 21917.382812 91.054573 5387.049316 92.546654 4962.932129 92.553062 14514.835938 93.07029 13124.836914 95.086067 18735.761719 96.081322 8800.34082 97.065117 8620.849609 99.044258 2772.209229 101.059914 7378.245117 105.070221 21332.236328 107.085831 34750.808594 109.10144 13393.164062 114.091553 106535.0625 115.075668 13347.329102 117.069717 5680.071777 119.085678 27972.128906 121.101257 15818.182617 123.116524 3961.141846 123.216133 2940.947754 131.085556 21005.791016 132.065262 8307.734375 132.093765 3262.822998 132.101822 253625.703125 133.100983 24095.925781 135.116943 13066.768555 135.629852 2944.664062 143.08548 12783.285156 144.093216 4567.416504 145.101151 45374.726562 147.116531 30273.175781 149.096237 6043.348145 149.132553 9004.642578 157.101044 26782.808594 159.116699 42689.933594 161.132187 19166.716797 169.101028 10165.511719 171.116592 15062.904297 173.132187 16112.600586 175.14798 5871.446777 176.167923 3060.270508 181.122162 3096.749268 183.117065 12093.401367 185.118683 3720.07251 185.132202 23177.070312 187.148407 13635.342773 193.122299 3075.239014 195.138077 3082.019287 196.69635 3972.790527 197.133652 5979.546875 199.147751 34232.046875 201.164185 7254.152832 209.133133 10044.421875 211.148575 13349.667969 213.163147 28537.755859 215.179871 5232.226074 223.148849 4947.471191 225.163925 8931.223633 227.14328 12482.932617 227.178162 21714.583984 229.158981 4243.473145 237.164886 5268.932617 239.179092 30769.308594 241.158051 4807.0625 241.195358 3822.012939 245.153503 12646.663086 247.16925 9229.140625 253.19696 3756.306396 254.201355 14802.366211 255.210617 4784.458008 259.169739 9181.331055 261.184662 7058.512207 273.184174 10413.100586 287.201172 4688.507812 313.215607 4090.916504 319.24115 5378.657227 337.253571 10884.713867 342.281433 3353.84082 355.262787 103280.835938 486.35672 38223.511719 504.368927 45249.027344 522.378662 700592.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341736 PEPMASS=544.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-19-11-12-29(4)18(13-19)14-23(32)26-21-9-8-20(17(3)7-10-25(34)35)30(21,5)24(33)15-22(26)29/h16-24,26-27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17+,18-,19?,20+,21-,22-,23+,24-,26-,27-,29-,30+/m0/s1 INCHIAUX=PYZGNGVIXXWRFQ-NUTPKRDOSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341736 SCANS=69 60.48436 3383.956299 62.111679 2467.3125 71.990891 2969.262939 81.070221 7990.299805 83.060722 3557.343262 91.05439 4639.685547 92.551193 17397.134766 93.070442 5907.655762 93.497993 3088.150879 93.569366 2741.994141 93.578697 3116.802246 95.085777 7129.662109 96.068382 9700.806641 97.076607 24494.087891 101.060204 4005.831543 105.070137 5521.243652 107.08564 7948.846191 109.076477 15332.646484 109.10173 4172.076172 110.071503 4680.621094 117.06955 3838.879395 119.085693 7955.981445 121.101387 4905.303711 124.086906 20268.443359 126.102707 8699.303711 131.085403 7100.124023 133.101028 15232.43457 135.116608 6397.856445 137.059525 123994.046875 137.070145 5758.212402 143.085739 5038.097656 145.100876 18860.96875 147.116638 8659.181641 153.065765 7106.55127 154.086212 67325.304688 157.100967 6192.183594 159.116714 13327.824219 161.132874 3844.870605 164.717255 2978.19165 169.10173 3891.625244 170.092194 8822.250977 171.11618 7706.503418 173.132507 7169.757324 183.116653 3865.488525 185.132431 6982.75 187.147842 3288.480713 189.163574 3695.922607 199.148331 10450.961914 211.146896 5104.691895 213.164261 8533.101562 227.142975 6803.386719 227.180099 8318.655273 239.179596 6376.775879 245.153519 6616.644531 247.169586 4499.864746 254.203827 4632.443848 259.169708 3976.95874 264.858429 3599.594238 355.262512 47190.085938 482.375153 16387.65625 502.9776 3232.270752 526.363281 27796.537109 544.366272 165535.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341737 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-23(28(37)38)6-4-5-13-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=NSWWTQXKRHICLB-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341737 SCANS=70 55.05508 6356.540039 56.050259 3114.783203 57.7085 5185.844238 59.706551 7845.623535 59.709808 59213.261719 67.055023 7993.973145 69.070396 3480.200928 75.840248 2844.250732 79.05471 11221.708984 81.070709 18062.929688 84.045067 7054.80957 84.081352 206696.609375 84.085533 2935.580322 85.065369 8885.251953 88.066818 3530.321045 90.03791 3755.197021 91.054771 11354.480469 92.551949 25947.410156 93.070351 17473.201172 95.085922 30042.628906 101.060066 8560.498047 101.107063 4005.5354 105.070343 28590.255859 107.085823 29908.775391 109.065666 4721.936035 109.101532 18910.314453 117.070053 7643.333496 119.085587 30609.669922 121.101196 23837.064453 123.117119 5964.915039 128.070541 5016.319824 129.102524 13092.957031 130.049622 32162.134766 130.086227 275248.3125 130.100586 5197.885742 131.085464 23649.416016 132.06691 4195.901367 133.101059 30938.34375 135.116867 16076.103516 143.085663 14063.054688 145.101135 50324.644531 147.07634 25876.716797 147.112518 175553.59375 149.132355 7071.308105 155.084793 4481.755859 157.101151 30486.359375 159.116409 51221.367188 161.132706 15778.9375 163.148666 3530.661377 169.101593 8986.333008 171.116592 24132.824219 173.095932 3349.699951 173.133179 23658.685547 175.111832 4860.785156 175.148026 6356.913086 177.127213 4861.338867 178.696793 3255.046875 181.121658 5501.595215 183.116867 17544.148438 185.13208 38780.707031 187.111954 4341.675781 187.147842 14545.603516 193.12207 4826.941895 197.132812 10395.004883 199.147766 46263.136719 201.163528 5861.783203 209.132584 12562.564453 211.147491 18045.107422 213.163712 35254.117188 215.179504 7114.490723 225.1651 6749.899414 227.14325 15769.037109 227.179779 15574.634766 229.158463 4567.721191 237.164368 7374.809082 239.178436 37886.757812 241.195663 8185.554688 245.153763 18102.03125 247.1689 12975.299805 251.179199 4347.154297 254.201492 18725.455078 255.174164 4374.174805 255.210175 6283.31543 259.170013 11492.229492 261.185364 6055.526367 273.185394 12272.303711 319.244385 7911.98291 337.252502 8180.828613 338.026581 4270.764648 355.262665 115519.898438 372.289032 10137.185547 408.31073 10601.476562 456.34787 5237.250488 474.358612 7077.263184 492.368866 7527.666504 501.367462 75485.34375 519.379517 101878.953125 528.97821 4273.451172 537.389526 1098752.625 538.392029 5911.456543 END IONS BEGIN IONS TITLE=CCMSLIB00016341738 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-23(28(37)38)6-4-5-13-31/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=NSWWTQXKRHICLB-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341738 SCANS=71 55.055031 4720.062012 55.726952 2351.13501 59.70657 6959.745605 59.70982 29533.552734 67.055092 5654.781738 79.054802 6879.683105 81.070389 10588.893555 83.085922 3424.177979 84.076332 5417.620605 84.081398 143562.234375 84.295174 2590.289062 85.06517 3965.049316 91.054749 8110.120117 91.667473 2900.661865 92.548683 7904.015137 92.554947 8571.181641 93.070374 14540.083008 95.085777 18092.308594 99.044342 5859.76709 101.060081 7316.757324 105.070107 27645.208984 105.360802 2825.57251 107.085983 26545.039062 109.065208 4137.379883 109.101387 12392.398438 114.906593 2812.822021 117.070084 7487.119141 119.085487 28833.382812 121.101418 15722.895508 122.149757 2930.418457 123.081139 3915.273193 129.102386 12865.353516 130.078598 3171.662842 130.086212 202267.71875 130.100677 4195.421387 131.085403 19475.398438 133.101013 25842.115234 135.116776 10062.446289 141.09108 4345.855469 143.084915 15290.736328 145.101135 51851.761719 147.112595 219973.84375 149.09552 5680.742188 149.132172 6128.641602 155.08609 4394.913574 157.101257 22211.400391 157.225586 3015.102539 159.116837 43965.011719 159.216858 3230.790771 160.185516 2819.509277 161.132019 15246.638672 169.101105 10278.070312 171.116928 21832.242188 172.123535 3907.32251 173.132843 10862.75 175.110672 2932.868652 175.147736 6023.82959 183.116623 16007.351562 185.132538 32220.994141 187.148209 13404.064453 193.123474 4365.983887 195.115341 3479.645264 195.138184 3134.85791 196.125443 4897.839844 197.132874 9853.538086 199.147995 43103.890625 201.163696 9984.788086 204.09024 3398.502441 207.138336 3504.931641 209.132492 16817.025391 210.140976 3611.291504 211.147797 10302.991211 213.163055 30259.769531 215.17981 6793.710449 221.15332 4368.1875 223.147995 4582.561523 225.163574 10284.272461 227.142853 13487.266602 227.178558 22768.0 229.15715 5674.658203 237.164749 5852.120605 239.178879 26582.345703 241.195618 8394.768555 243.174759 4008.817627 245.154099 19419.525391 247.169815 13478.550781 252.992889 2975.496826 253.195557 4449.755859 254.202652 15351.492188 255.211761 7922.883301 259.169037 11498.526367 261.184967 7511.439941 273.184174 8540.416016 319.240662 8584.816406 337.25238 7279.914062 341.859711 3254.431885 355.262543 136438.390625 501.367004 9860.836914 519.382141 13876.948242 537.389343 529244.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341739 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-13-5-4-6-23(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=PFWWIOIFRBQODI-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341739 SCANS=72 55.05508 6356.540039 56.050259 3114.783203 57.7085 5185.844238 59.706551 7845.623535 59.709808 59213.261719 67.055023 7993.973145 69.070396 3480.200928 75.840248 2844.250732 79.05471 11221.708984 81.070709 18062.929688 84.045067 7054.80957 84.081352 206696.609375 84.085533 2935.580322 85.065369 8885.251953 88.066818 3530.321045 90.03791 3755.197021 91.054771 11354.480469 92.551949 25947.410156 93.070351 17473.201172 95.085922 30042.628906 101.060066 8560.498047 101.107063 4005.5354 105.070343 28590.255859 107.085823 29908.775391 109.065666 4721.936035 109.101532 18910.314453 117.070053 7643.333496 119.085587 30609.669922 121.101196 23837.064453 123.117119 5964.915039 128.070541 5016.319824 129.102524 13092.957031 130.049622 32162.134766 130.086227 275248.3125 130.100586 5197.885742 131.085464 23649.416016 132.06691 4195.901367 133.101059 30938.34375 135.116867 16076.103516 143.085663 14063.054688 145.101135 50324.644531 147.07634 25876.716797 147.112518 175553.59375 149.132355 7071.308105 155.084793 4481.755859 157.101151 30486.359375 159.116409 51221.367188 161.132706 15778.9375 163.148666 3530.661377 169.101593 8986.333008 171.116592 24132.824219 173.095932 3349.699951 173.133179 23658.685547 175.111832 4860.785156 175.148026 6356.913086 177.127213 4861.338867 178.696793 3255.046875 181.121658 5501.595215 183.116867 17544.148438 185.13208 38780.707031 187.111954 4341.675781 187.147842 14545.603516 193.12207 4826.941895 197.132812 10395.004883 199.147766 46263.136719 201.163528 5861.783203 209.132584 12562.564453 211.147491 18045.107422 213.163712 35254.117188 215.179504 7114.490723 225.1651 6749.899414 227.14325 15769.037109 227.179779 15574.634766 229.158463 4567.721191 237.164368 7374.809082 239.178436 37886.757812 241.195663 8185.554688 245.153763 18102.03125 247.1689 12975.299805 251.179199 4347.154297 254.201492 18725.455078 255.174164 4374.174805 255.210175 6283.31543 259.170013 11492.229492 261.185364 6055.526367 273.185394 12272.303711 319.244385 7911.98291 337.252502 8180.828613 338.026581 4270.764648 355.262665 115519.898438 372.289032 10137.185547 408.31073 10601.476562 456.34787 5237.250488 474.358612 7077.263184 492.368866 7527.666504 501.367462 75485.34375 519.379517 101878.953125 528.97821 4273.451172 537.389526 1098752.625 538.392029 5911.456543 END IONS BEGIN IONS TITLE=CCMSLIB00016341740 PEPMASS=537.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O6/c1-17(7-10-26(35)36)20-8-9-21-27-22(16-25(34)30(20,21)3)29(2)12-11-19(14-18(29)15-24(27)33)32-13-5-4-6-23(31)28(37)38/h17-25,27,32-34H,4-16,31H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=PFWWIOIFRBQODI-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341740 SCANS=73 55.055031 4720.062012 55.726952 2351.13501 59.70657 6959.745605 59.70982 29533.552734 67.055092 5654.781738 79.054802 6879.683105 81.070389 10588.893555 83.085922 3424.177979 84.076332 5417.620605 84.081398 143562.234375 84.295174 2590.289062 85.06517 3965.049316 91.054749 8110.120117 91.667473 2900.661865 92.548683 7904.015137 92.554947 8571.181641 93.070374 14540.083008 95.085777 18092.308594 99.044342 5859.76709 101.060081 7316.757324 105.070107 27645.208984 105.360802 2825.57251 107.085983 26545.039062 109.065208 4137.379883 109.101387 12392.398438 114.906593 2812.822021 117.070084 7487.119141 119.085487 28833.382812 121.101418 15722.895508 122.149757 2930.418457 123.081139 3915.273193 129.102386 12865.353516 130.078598 3171.662842 130.086212 202267.71875 130.100677 4195.421387 131.085403 19475.398438 133.101013 25842.115234 135.116776 10062.446289 141.09108 4345.855469 143.084915 15290.736328 145.101135 51851.761719 147.112595 219973.84375 149.09552 5680.742188 149.132172 6128.641602 155.08609 4394.913574 157.101257 22211.400391 157.225586 3015.102539 159.116837 43965.011719 159.216858 3230.790771 160.185516 2819.509277 161.132019 15246.638672 169.101105 10278.070312 171.116928 21832.242188 172.123535 3907.32251 173.132843 10862.75 175.110672 2932.868652 175.147736 6023.82959 183.116623 16007.351562 185.132538 32220.994141 187.148209 13404.064453 193.123474 4365.983887 195.115341 3479.645264 195.138184 3134.85791 196.125443 4897.839844 197.132874 9853.538086 199.147995 43103.890625 201.163696 9984.788086 204.09024 3398.502441 207.138336 3504.931641 209.132492 16817.025391 210.140976 3611.291504 211.147797 10302.991211 213.163055 30259.769531 215.17981 6793.710449 221.15332 4368.1875 223.147995 4582.561523 225.163574 10284.272461 227.142853 13487.266602 227.178558 22768.0 229.15715 5674.658203 237.164749 5852.120605 239.178879 26582.345703 241.195618 8394.768555 243.174759 4008.817627 245.154099 19419.525391 247.169815 13478.550781 252.992889 2975.496826 253.195557 4449.755859 254.202652 15351.492188 255.211761 7922.883301 259.169037 11498.526367 261.184967 7511.439941 273.184174 8540.416016 319.240662 8584.816406 337.25238 7279.914062 341.859711 3254.431885 355.262543 136438.390625 501.367004 9860.836914 519.382141 13876.948242 537.389343 529244.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341741 PEPMASS=540.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO6S/c1-16(5-8-25(33)34)19-6-7-20-26-21(15-24(32)29(19,20)3)28(2)11-9-18(13-17(28)14-23(26)31)30-22(27(35)36)10-12-37-4/h16-24,26,30-32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=MRPDOEANFHTNLL-ZSEDNUJVSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341741 SCANS=74 55.055012 20426.744141 56.05024 20666.095703 57.705391 5961.512695 60.03693 19196.753906 67.054848 16204.325195 69.330261 6477.218262 79.054916 17007.34375 81.070557 48725.984375 83.085968 16617.677734 85.06517 13402.172852 90.03772 304096.03125 91.054543 29425.230469 92.547546 11568.025391 92.553902 32945.859375 93.070389 53885.128906 95.086014 57009.140625 100.021957 68929.375 101.060081 24010.4375 105.070168 92734.40625 107.080017 8611.644531 107.085922 90647.226562 109.101486 41634.886719 116.070633 6685.85791 117.070168 24483.503906 118.032303 121778.804688 119.08564 87983.773438 120.451103 7848.497559 121.101318 38387.351562 123.080559 12865.651367 123.117081 10434.131836 129.070282 12888.980469 131.085571 75202.125 132.04776 156983.75 133.03183 8744.036133 133.101196 103654.101562 135.116776 42290.238281 137.096176 10000.027344 143.085632 47377.453125 145.101059 164481.765625 147.116455 117789.789062 149.095963 11058.487305 149.132751 21712.205078 150.058258 893105.0 155.085403 11468.972656 156.093216 11167.887695 157.101089 84446.640625 158.109375 13908.318359 159.116837 140797.0 161.132355 54407.976562 167.44754 6660.704102 169.100967 33200.089844 171.116623 73335.796875 172.124084 8102.96875 173.132553 58186.863281 175.148575 23274.107422 181.123169 12850.921875 182.108902 9131.389648 183.11702 53611.929688 185.096588 9523.689453 185.132431 86209.804688 187.147827 36683.582031 193.122253 15683.608398 195.116745 7704.766602 197.132538 28342.320312 199.148026 136125.796875 201.163605 22330.1875 205.121933 9987.65332 207.137833 11057.291016 209.132645 36609.054688 211.147797 56879.535156 212.155548 7319.760742 213.163406 107330.632812 215.179733 20934.691406 221.153183 16752.152344 223.14743 14454.207031 225.163589 26991.039062 227.143204 45999.378906 227.178665 73055.460938 229.15715 9575.726562 233.156219 7929.544434 237.163742 19376.957031 239.179245 102265.992188 241.158234 16050.953125 241.19548 24885.025391 243.996704 7850.437012 245.15332 73402.296875 247.16806 36392.097656 251.179092 11142.457031 253.193924 13271.21582 254.202774 58439.941406 255.174286 9516.455078 255.210495 19780.996094 259.167999 47228.695312 261.184937 31620.345703 273.184296 34931.753906 299.199554 9479.216797 319.240723 36804.671875 337.253082 41936.691406 355.262665 681856.375 415.87793 8019.700195 429.312958 8716.037109 476.698273 9333.979492 504.315063 12913.323242 540.250305 8141.794434 540.334778 400217.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016341742 PEPMASS=540.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO6S/c1-16(5-8-25(33)34)19-6-7-20-26-21(15-24(32)29(19,20)3)28(2)11-9-18(13-17(28)14-23(26)31)30-22(27(35)36)10-12-37-4/h16-24,26,30-32H,5-15H2,1-4H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=MRPDOEANFHTNLL-ZSEDNUJVSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341742 SCANS=75 52.600262 23804.855469 54.195541 26665.955078 54.799191 33331.976562 55.055019 51422.136719 56.050331 69075.703125 58.035622 32663.064453 60.034168 60492.65625 60.037121 146114.46875 61.9986 26686.425781 67.055054 34591.964844 69.070534 35320.191406 79.05484 97315.101562 81.070503 178269.09375 83.086212 47781.109375 90.037758 1232797.5 90.042557 25674.255859 90.043442 43467.355469 91.054733 44149.75 92.551903 207380.015625 93.07045 154666.046875 95.085907 206528.359375 95.69075 30686.490234 99.044144 45190.878906 100.021828 357785.4375 101.059967 88685.773438 105.070084 228775.78125 107.085732 303010.375 109.101677 156262.09375 117.069923 98133.0625 118.032211 605328.875 119.085648 335133.0 121.101143 201429.421875 131.085495 275085.21875 132.047668 706341.25 132.057159 52039.003906 133.101181 286394.8125 135.116837 120632.132812 142.078293 33296.0 143.08522 169422.3125 145.101089 562743.3125 147.11673 371863.34375 149.096146 37539.3125 149.132507 88970.492188 150.058258 3356142.0 150.083817 36041.238281 155.085159 49079.277344 157.101059 305721.1875 159.116776 489313.9375 161.132202 204116.984375 169.100891 117303.039062 171.116745 257867.21875 173.132309 192066.015625 175.148178 56994.816406 183.116898 187355.328125 184.12532 34155.496094 185.131958 326040.84375 185.14563 34921.941406 186.140213 42489.40625 187.148346 112556.078125 195.117294 45612.257812 197.132614 66637.765625 199.148209 335750.40625 201.1651 52237.765625 207.139145 38862.035156 209.132614 161377.15625 211.147507 177194.21875 213.163132 324680.40625 215.17868 57046.398438 225.163528 84853.734375 227.143051 130217.929688 227.178055 179273.328125 229.159637 36774.34375 239.17926 362575.78125 241.193619 64735.65625 245.152344 152945.640625 247.170166 79668.210938 254.202957 216024.421875 255.211456 61981.886719 259.169769 73590.226562 261.186523 53119.324219 273.18454 91738.789062 313.215912 36219.621094 319.242462 89015.164062 337.253204 91707.054688 355.262512 1152137.375 504.311432 349090.25 522.324463 483105.875 540.247925 41581.214844 540.334961 2959374.0 540.422607 63080.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341743 PEPMASS=523.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-12-4-5-22(30)27(36)37/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=QZWWAGKJNGIBCR-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341743 SCANS=76 51.398392 2431.592285 53.089111 2377.903809 55.054989 4655.501953 56.151321 4391.246582 58.149391 5186.71582 58.152512 50610.042969 59.82439 2673.812744 67.054878 5512.415527 70.062088 7398.108887 70.065842 141934.078125 72.405418 2852.186523 79.054878 6590.258789 81.070328 15312.458984 83.086403 6570.797363 85.065422 3282.514893 89.268044 3115.515381 90.037277 2909.453613 91.054703 9168.787109 92.55381 15298.125977 93.070282 18126.412109 95.085854 23940.892578 101.060043 8689.601562 105.070198 28397.349609 107.085953 30700.707031 109.101387 17326.740234 114.091621 6915.797852 115.086838 52020.554688 116.070793 209928.84375 116.262321 3170.117188 117.069794 6933.116211 119.085823 28920.488281 121.101196 17534.683594 123.080498 4342.053223 123.116791 3695.813232 129.069229 3994.835205 131.085312 23922.839844 131.118042 8327.693359 132.065399 25705.037109 132.073975 3753.033691 132.121445 3886.606201 133.06012 4558.663574 133.069321 5993.726562 133.096924 44741.898438 135.116684 13799.916992 140.01268 3388.223877 143.085464 15157.611328 145.100952 51370.554688 147.116714 35204.496094 149.132431 12822.725586 154.619888 3191.097656 157.101059 26262.320312 159.11673 48662.523438 161.095566 3603.947266 161.132217 19764.382812 167.106003 5253.850098 169.1008 8255.974609 171.117096 19552.537109 172.12323 3537.621582 173.13237 22536.154297 175.148071 7282.845703 177.127731 4239.649902 181.122055 4814.586426 183.116501 12595.519531 185.132172 31048.417969 187.1474 10851.540039 189.164246 3922.954102 193.122467 6057.982422 195.118515 4021.256592 197.132401 6270.799805 199.147888 40088.523438 201.162964 8122.074707 207.138519 4846.799316 209.132477 10343.944336 211.148193 12303.258789 213.16333 34161.75 215.179077 6806.729492 223.147461 6754.678223 225.163895 7494.989258 227.143585 19162.730469 227.17865 21293.164062 229.158905 3619.736328 237.162888 4882.195312 239.17897 33214.335938 241.158951 3901.45166 241.195038 9327.338867 245.153351 19119.255859 247.168854 13625.547852 254.180954 3936.384521 254.202164 20740.826172 255.174667 3869.755371 255.211334 6126.965332 259.168915 10803.407227 261.18454 9641.725586 273.185455 14146.105469 287.200562 3756.978516 313.214508 5456.954102 319.241791 10892.801758 329.45285 3449.137451 337.251862 11062.506836 350.71991 2923.541504 355.217529 7099.878418 355.262543 194642.53125 356.265839 21646.753906 372.288971 19856.650391 387.396332 3092.735352 390.299988 11500.230469 408.311035 30870.402344 470.326599 5339.259277 471.337769 3387.83374 478.35202 4146.695801 487.354401 19633.662109 488.337311 6987.45166 505.362183 53470.824219 506.346863 21786.435547 523.373962 944730.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341744 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-12-4-5-22(30)27(36)37/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=QZWWAGKJNGIBCR-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341744 SCANS=77 53.708679 2348.300293 55.055 5979.29834 56.989651 2764.050781 58.14949 7324.010742 58.152531 28049.921875 60.895721 2564.641357 67.054939 3216.660156 69.070396 2643.144531 70.065872 83912.617188 79.054817 5778.795898 81.070511 15297.206055 83.086098 5607.186035 90.898331 2684.33252 91.05481 6678.481445 92.547928 5831.276855 92.554138 10366.19043 93.070419 15932.982422 95.086143 16320.657227 96.131622 2530.525391 99.044952 3190.581055 101.060257 8968.141602 105.070038 22515.068359 107.085899 23835.144531 109.10154 12372.413086 115.079002 4150.383301 115.086884 79138.75 116.070801 170736.265625 117.070091 7446.076172 117.572777 2981.537354 119.085793 20948.736328 121.101501 17357.552734 123.080711 5644.40332 123.58168 3532.857178 129.070343 3945.894775 131.085709 20196.34375 133.096786 112376.773438 135.116714 9520.34375 143.085602 13107.8125 145.101028 47572.683594 147.116699 32308.712891 149.132462 4444.139648 157.101303 21841.416016 159.116623 39544.910156 161.132309 16730.185547 163.111938 3800.104492 169.100845 9027.880859 171.115906 18192.955078 172.140991 3183.303223 173.132156 16538.460938 175.112457 3386.766602 175.148605 5700.27832 183.117508 11363.213867 185.132217 20708.964844 187.148163 10194.415039 193.123123 3601.135742 195.11734 3152.78418 197.13266 12161.898438 199.148132 35037.863281 201.163376 7673.058105 207.137146 4322.800781 209.132385 12514.319336 211.1483 12252.428711 213.163559 28786.941406 215.180435 3832.842285 221.154449 8200.834961 223.148041 4831.595703 225.164276 6291.546387 227.143005 12025.49707 227.177979 18705.828125 237.163589 5959.084961 239.178131 24582.449219 241.195587 6787.775391 245.151871 17073.816406 247.169083 12265.150391 251.179871 3725.094482 254.202621 15446.59375 255.209045 5035.969727 259.1698 11637.173828 261.185608 10270.467773 273.185211 10413.197266 319.241882 4507.742188 337.251892 8802.488281 355.217865 5535.879395 355.262665 148677.859375 486.549622 5328.4375 487.352264 5189.647461 501.419525 3440.345947 505.362061 24672.5625 506.346619 26345.539062 523.373596 534636.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341745 PEPMASS=523.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-22(27(36)37)5-4-12-30/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=AUUCLIYSEROUPC-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341745 SCANS=78 51.398392 2431.592285 53.089111 2377.903809 55.054989 4655.501953 56.151321 4391.246582 58.149391 5186.71582 58.152512 50610.042969 59.82439 2673.812744 67.054878 5512.415527 70.062088 7398.108887 70.065842 141934.078125 72.405418 2852.186523 79.054878 6590.258789 81.070328 15312.458984 83.086403 6570.797363 85.065422 3282.514893 89.268044 3115.515381 90.037277 2909.453613 91.054703 9168.787109 92.55381 15298.125977 93.070282 18126.412109 95.085854 23940.892578 101.060043 8689.601562 105.070198 28397.349609 107.085953 30700.707031 109.101387 17326.740234 114.091621 6915.797852 115.086838 52020.554688 116.070793 209928.84375 116.262321 3170.117188 117.069794 6933.116211 119.085823 28920.488281 121.101196 17534.683594 123.080498 4342.053223 123.116791 3695.813232 129.069229 3994.835205 131.085312 23922.839844 131.118042 8327.693359 132.065399 25705.037109 132.073975 3753.033691 132.121445 3886.606201 133.06012 4558.663574 133.069321 5993.726562 133.096924 44741.898438 135.116684 13799.916992 140.01268 3388.223877 143.085464 15157.611328 145.100952 51370.554688 147.116714 35204.496094 149.132431 12822.725586 154.619888 3191.097656 157.101059 26262.320312 159.11673 48662.523438 161.095566 3603.947266 161.132217 19764.382812 167.106003 5253.850098 169.1008 8255.974609 171.117096 19552.537109 172.12323 3537.621582 173.13237 22536.154297 175.148071 7282.845703 177.127731 4239.649902 181.122055 4814.586426 183.116501 12595.519531 185.132172 31048.417969 187.1474 10851.540039 189.164246 3922.954102 193.122467 6057.982422 195.118515 4021.256592 197.132401 6270.799805 199.147888 40088.523438 201.162964 8122.074707 207.138519 4846.799316 209.132477 10343.944336 211.148193 12303.258789 213.16333 34161.75 215.179077 6806.729492 223.147461 6754.678223 225.163895 7494.989258 227.143585 19162.730469 227.17865 21293.164062 229.158905 3619.736328 237.162888 4882.195312 239.17897 33214.335938 241.158951 3901.45166 241.195038 9327.338867 245.153351 19119.255859 247.168854 13625.547852 254.180954 3936.384521 254.202164 20740.826172 255.174667 3869.755371 255.211334 6126.965332 259.168915 10803.407227 261.18454 9641.725586 273.185455 14146.105469 287.200562 3756.978516 313.214508 5456.954102 319.241791 10892.801758 329.45285 3449.137451 337.251862 11062.506836 350.71991 2923.541504 355.217529 7099.878418 355.262543 194642.53125 356.265839 21646.753906 372.288971 19856.650391 387.396332 3092.735352 390.299988 11500.230469 408.311035 30870.402344 470.326599 5339.259277 471.337769 3387.83374 478.35202 4146.695801 487.354401 19633.662109 488.337311 6987.45166 505.362183 53470.824219 506.346863 21786.435547 523.373962 944730.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341746 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-24(33)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)32)31-22(27(36)37)5-4-12-30/h16-24,26,31-33H,4-15,30H2,1-3H3,(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=AUUCLIYSEROUPC-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341746 SCANS=79 53.708679 2348.300293 55.055 5979.29834 56.989651 2764.050781 58.14949 7324.010742 58.152531 28049.921875 60.895721 2564.641357 67.054939 3216.660156 69.070396 2643.144531 70.065872 83912.617188 79.054817 5778.795898 81.070511 15297.206055 83.086098 5607.186035 90.898331 2684.33252 91.05481 6678.481445 92.547928 5831.276855 92.554138 10366.19043 93.070419 15932.982422 95.086143 16320.657227 96.131622 2530.525391 99.044952 3190.581055 101.060257 8968.141602 105.070038 22515.068359 107.085899 23835.144531 109.10154 12372.413086 115.079002 4150.383301 115.086884 79138.75 116.070801 170736.265625 117.070091 7446.076172 117.572777 2981.537354 119.085793 20948.736328 121.101501 17357.552734 123.080711 5644.40332 123.58168 3532.857178 129.070343 3945.894775 131.085709 20196.34375 133.096786 112376.773438 135.116714 9520.34375 143.085602 13107.8125 145.101028 47572.683594 147.116699 32308.712891 149.132462 4444.139648 157.101303 21841.416016 159.116623 39544.910156 161.132309 16730.185547 163.111938 3800.104492 169.100845 9027.880859 171.115906 18192.955078 172.140991 3183.303223 173.132156 16538.460938 175.112457 3386.766602 175.148605 5700.27832 183.117508 11363.213867 185.132217 20708.964844 187.148163 10194.415039 193.123123 3601.135742 195.11734 3152.78418 197.13266 12161.898438 199.148132 35037.863281 201.163376 7673.058105 207.137146 4322.800781 209.132385 12514.319336 211.1483 12252.428711 213.163559 28786.941406 215.180435 3832.842285 221.154449 8200.834961 223.148041 4831.595703 225.164276 6291.546387 227.143005 12025.49707 227.177979 18705.828125 237.163589 5959.084961 239.178131 24582.449219 241.195587 6787.775391 245.151871 17073.816406 247.169083 12265.150391 251.179871 3725.094482 254.202621 15446.59375 255.209045 5035.969727 259.1698 11637.173828 261.185608 10270.467773 273.185211 10413.197266 319.241882 4507.742188 337.251892 8802.488281 355.217865 5535.879395 355.262665 148677.859375 486.549622 5328.4375 487.352264 5189.647461 501.419525 3440.345947 505.362061 24672.5625 506.346619 26345.539062 523.373596 534636.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341747 PEPMASS=556.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H49NO6/c1-19(9-12-29(37)38)23-10-11-24-30-25(18-28(36)33(23,24)3)32(2)14-13-22(16-21(32)17-27(30)35)34-26(31(39)40)15-20-7-5-4-6-8-20/h4-8,19,21-28,30,34-36H,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 INCHIAUX=WCKCTGSLTXWUEL-YDVUKOSISA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341747 SCANS=80 51.70377 7109.95166 55.054989 37025.21875 59.050072 9814.775391 61.818031 42980.875 67.055008 50040.5 69.07058 15144.392578 77.039513 10270.995117 79.054947 62910.117188 81.070503 134113.0625 83.049591 19287.023438 83.08606 48750.121094 85.065399 38241.050781 91.05481 97532.101562 92.548157 36112.980469 92.554657 44627.84375 93.070396 122265.46875 95.049622 12939.060547 95.085983 174110.875 97.101593 12031.209961 99.044258 36279.59375 101.06015 54497.9375 102.500969 10042.93457 103.054527 78299.75 105.070221 224462.703125 106.611313 10395.302734 107.0494 21857.134766 107.085854 228904.796875 109.065132 14435.654297 109.101547 126182.8125 111.080406 11362.371094 117.070122 62310.996094 119.085701 255766.359375 120.063179 13822.776367 120.080917 2750768.0 121.064682 11391.771484 121.10128 126169.492188 122.385468 11505.585938 123.080627 44574.21875 123.117027 26820.851562 127.075302 28851.939453 129.069839 39305.925781 131.049088 98613.039062 131.085678 191724.09375 133.101151 261606.1875 135.080811 18328.091797 135.116714 106214.546875 137.096176 18610.619141 141.091232 13991.864258 143.085602 138947.21875 145.089447 16194.125977 145.10112 461442.125 147.080307 14007.708008 147.116623 314652.75 149.059845 79441.59375 149.096725 24932.017578 149.132416 50579.699219 153.090836 20541.3125 155.08519 29204.056641 156.093246 20872.015625 157.101196 221486.515625 157.112747 7805.274902 158.109283 20625.628906 159.103195 16191.772461 159.116669 409092.9375 161.096085 13049.510742 161.132278 166097.9375 163.111786 33876.574219 166.058029 20660.103516 166.086121 3539302.0 166.115341 21065.759766 167.086227 9377.30957 167.10675 26521.294922 169.100998 77904.46875 170.108047 18942.546875 171.116531 162510.53125 172.124649 13768.085938 173.13237 141122.640625 175.111496 24374.636719 175.148178 43587.53125 177.12709 22926.353516 177.161987 9920.083984 179.106674 11314.664062 181.101044 25217.998047 181.121857 35713.0625 183.116577 127558.40625 184.1241 18530.78125 185.096436 20680.013672 185.132294 263317.3125 186.1409 13082.238281 187.112137 18367.537109 187.147598 113256.703125 189.127365 16767.203125 189.164307 19814.253906 191.106842 12995.435547 193.12233 43522.140625 195.117477 30174.275391 195.137924 41205.496094 196.124069 28110.103516 197.132095 80195.328125 198.140671 22979.773438 199.112808 11870.34668 199.147934 364238.90625 201.163696 82869.679688 205.121246 17022.507812 207.138168 36877.84375 209.132416 124148.492188 210.141312 14381.601562 211.14772 144999.0625 212.156006 14594.275391 213.163391 313106.4375 215.178955 63820.164062 221.153412 31791.273438 223.1483 32129.654297 225.163589 75588.460938 227.143188 141552.4375 227.178894 189690.953125 229.158859 24189.804688 229.194122 19877.828125 233.152756 18129.785156 237.164017 42923.847656 239.179123 260446.171875 241.158875 29286.009766 241.194397 77739.765625 243.174881 18952.626953 245.153381 211673.015625 247.169403 100138.1875 249.161789 12084.467773 251.180527 18324.671875 253.156952 10402.674805 253.194107 16659.134766 254.202728 149679.546875 255.173676 19246.429688 255.211121 50075.195312 259.169189 119974.898438 261.184692 82283.96875 273.184052 109885.117188 287.20105 12809.969727 295.241669 14406.733398 299.2005 34062.753906 301.214722 11782.574219 309.257904 11078.988281 319.241455 116501.523438 337.251678 127977.125 355.262634 1787200.375 360.258453 13428.427734 373.27301 17560.6875 520.344727 12432.666016 556.362793 764614.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341748 PEPMASS=506.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=IZRXKIORXYZUPA-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341748 SCANS=81 52.258339 44700.371094 54.259571 62532.910156 55.054939 44812.472656 56.257641 51050.074219 56.260689 416173.375 63.6026 12058.492188 67.054878 66368.78125 69.070663 34929.621094 70.065872 1094553.875 70.071503 20397.888672 79.054802 97160.101562 81.070427 206964.359375 83.049728 24484.371094 83.086029 61070.230469 85.0653 30643.720703 88.158417 13815.641602 91.054771 114025.789062 92.551964 101237.289062 93.070396 194027.046875 95.08606 238000.84375 96.233047 14636.686523 97.101593 14535.069336 99.044388 46089.628906 101.060173 90112.828125 105.07019 327069.65625 107.085876 382993.65625 109.065353 32826.195312 109.101433 177935.015625 111.080742 17303.476562 112.639954 15107.879883 114.055344 41494.765625 114.091843 15908.019531 116.070793 4023036.25 116.087692 23866.410156 117.069931 81361.515625 119.085617 399708.6875 121.101196 203679.421875 123.080727 60164.683594 123.117126 23819.763672 126.584457 29249.943359 127.075493 23035.619141 128.061935 20083.878906 129.069992 36845.925781 131.085571 232329.671875 132.101822 47465.058594 133.101181 319298.28125 135.116653 166434.3125 137.095871 28910.648438 141.089767 15373.675781 143.085434 154290.0 144.093674 33907.058594 145.089417 15687.972656 145.101105 613797.375 147.080215 25974.927734 147.106949 11067.568359 147.116699 430001.90625 149.095978 52694.074219 149.132416 91382.75 153.090775 20442.5625 154.08609 75585.84375 155.085312 43675.316406 156.093048 23725.861328 157.100998 312845.75 158.109192 18936.017578 159.103195 22270.794922 159.116653 563412.0625 161.132401 271346.59375 163.111694 38449.726562 163.147858 22348.017578 165.091309 19489.388672 167.106323 18558.328125 169.101074 87857.632812 170.108871 16016.188477 171.11673 257970.65625 172.124512 32804.207031 173.132217 234465.890625 175.11142 47511.816406 175.147797 87580.796875 177.12738 27308.548828 179.106491 18263.703125 181.101074 34501.03125 181.121994 47043.605469 183.116409 175396.328125 184.124832 16096.574219 185.096695 24618.71875 185.132309 379553.46875 186.139755 23625.294922 187.111649 40055.242188 187.147919 145147.515625 189.127335 30098.074219 189.164536 31481.580078 191.143204 15830.951172 193.122482 62662.367188 195.11647 40561.292969 195.13681 30768.722656 196.124756 28705.494141 197.132889 133114.484375 198.140503 33004.851562 199.147873 415363.40625 200.156982 16540.582031 201.163025 74268.484375 205.121155 22580.539062 207.138306 42023.871094 209.131821 139875.484375 210.141525 17478.210938 211.148026 184375.140625 212.155594 26792.5 213.163406 422316.96875 215.142242 16866.435547 215.179138 79651.8125 219.137268 16300.915039 221.152863 24456.402344 223.148132 58494.46875 225.1642 77873.304688 227.143585 168160.109375 227.178574 294608.6875 229.158401 33575.09375 229.194 22588.359375 233.154205 27080.177734 235.169205 16538.001953 237.163864 49298.5625 239.17926 447318.34375 241.158173 41104.796875 241.194855 72669.21875 243.174225 33559.136719 245.153168 188149.953125 247.169113 121666.84375 249.162796 18758.226562 253.156067 14466.199219 253.19519 28673.361328 254.20253 280231.53125 255.175323 23754.058594 255.210419 72826.664062 259.169617 88389.21875 261.184296 62891.917969 263.179199 26791.705078 273.184082 114233.148438 281.189819 19638.513672 285.184509 19716.232422 287.201233 29782.681641 299.200409 43634.816406 309.256042 19827.201172 313.214569 66642.75 319.241333 86403.835938 337.25296 95776.359375 355.262512 1013459.6875 424.320282 64517.203125 442.329407 82864.304688 452.316925 78848.765625 460.342102 108765.273438 470.325775 889200.375 470.394928 28081.408203 476.35553 15084.568359 488.336456 1150277.875 506.346832 7789434.0 507.349213 18064.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016341749 PEPMASS=506.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=IZRXKIORXYZUPA-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341749 SCANS=82 53.039589 4329.133789 55.055149 46719.777344 56.257759 29454.484375 56.26078 197459.75 65.405907 4577.155273 67.054993 69901.710938 69.070602 30547.947266 70.065872 1047090.5625 70.068863 13884.919922 70.069992 11825.674805 71.049858 7094.189453 72.081528 18017.900391 78.402344 4909.318848 79.054863 99616.640625 81.070488 205187.71875 81.075394 6535.452637 83.049683 24086.482422 83.086113 60814.3125 85.065376 58524.9375 91.054741 123444.789062 92.547867 12868.923828 92.554161 25620.330078 93.070374 210405.578125 93.074753 5065.95459 94.54525 5561.176758 95.049698 16257.072266 95.085991 262677.625 95.092278 9650.077148 96.77816 5376.760742 97.065231 9866.945312 97.1017 14717.40332 99.044441 41247.921875 99.081253 6834.251953 101.05349 6166.444336 101.060089 109992.59375 101.066422 7086.054688 103.054382 5989.734863 104.061974 5053.455566 105.070213 342618.15625 107.085823 410368.71875 107.093262 13393.374023 109.065132 26166.597656 109.10141 171993.21875 111.080788 16591.574219 114.103043 48961.722656 115.055344 9297.705078 115.106239 7309.616211 116.053909 25622.351562 116.070824 4319211.5 117.069931 81920.382812 119.049316 5030.818359 119.079269 9007.335938 119.085678 432351.03125 121.065552 7793.749512 121.101318 220179.578125 123.080589 56690.351562 123.116852 42740.632812 125.09639 11633.624023 126.58419 7150.571777 127.075798 44498.703125 128.062271 12627.795898 129.069748 51042.386719 130.077667 10420.293945 131.077164 6361.410645 131.085495 314062.71875 133.10112 358698.4375 135.080368 24213.552734 135.116714 159557.21875 137.095993 23997.380859 137.132538 6147.620605 139.075516 10213.029297 141.070618 7002.881836 141.091034 16932.380859 141.476257 6317.164551 142.077927 18580.421875 143.085419 182171.203125 143.096786 7499.467285 144.093079 35892.839844 145.101074 678547.375 146.109024 10151.941406 147.080109 14726.633789 147.107224 5823.356445 147.116684 453739.90625 148.120361 6238.450684 149.096146 41533.878906 149.132446 82038.46875 151.111633 16204.802734 153.09108 24211.365234 154.087006 5978.563965 155.085205 34104.132812 155.10585 8056.356934 156.093384 20078.677734 157.101059 307692.34375 157.114502 7523.458984 158.10881 16491.246094 159.116653 558082.6875 160.123596 15343.012695 161.096313 20287.654297 161.118774 8683.37207 161.132278 242741.65625 163.111359 30377.603516 163.147598 26572.939453 165.091049 8657.297852 165.127426 20908.654297 167.085571 8387.329102 167.106613 40745.566406 169.100876 121765.484375 170.108994 25686.494141 171.116592 241274.328125 172.124603 24333.236328 173.096176 17905.789062 173.132294 232265.5625 173.146973 12518.107422 175.111572 30463.128906 175.147949 75554.53125 177.091415 9792.761719 177.127533 36746.414062 179.106934 19170.291016 181.101791 29316.587891 181.121643 50069.300781 182.108521 7498.412598 183.116638 169941.578125 184.124664 17120.123047 185.097183 36592.445312 185.132324 386490.65625 186.140182 22365.882812 187.111938 22481.876953 187.147903 171068.15625 189.127518 24199.009766 189.163528 31733.087891 191.10675 25335.220703 191.142899 10326.336914 193.104507 10865.032227 193.121872 53780.59375 194.108795 7848.42334 195.117065 32341.195312 195.138153 44226.078125 196.12439 43310.910156 197.132385 109148.578125 197.14946 3421.709473 198.140518 23537.248047 199.111496 16879.384766 199.133911 9423.807617 199.147964 514058.46875 200.155304 6527.304199 201.127563 18078.033203 201.163467 109825.742188 201.702499 5813.135254 203.142685 24192.898438 205.121918 28299.695312 207.117905 10172.508789 207.138107 45853.5 209.112869 4484.58252 209.132416 156642.859375 209.150833 11067.84668 210.140488 16619.207031 211.147919 230528.625 212.156021 19142.173828 213.129303 18557.205078 213.163406 410271.53125 214.171356 9514.230469 215.143921 13862.891602 215.179337 85325.351562 217.158768 7049.436523 219.139404 12942.868164 221.152985 43593.742188 222.140869 7759.650879 223.148544 47872.597656 225.163544 113459.421875 227.143494 162036.953125 227.178925 262125.078125 229.158951 59320.949219 229.195175 17317.785156 231.137863 10993.480469 231.174576 11564.301758 233.151154 26110.878906 235.147797 13013.569336 235.169449 20104.142578 237.16301 66926.890625 239.179108 359908.71875 241.158722 46383.921875 241.19487 88844.796875 243.173935 34346.8125 245.153214 254071.53125 247.168945 159989.078125 249.161636 9408.488281 249.184631 20687.259766 251.179626 18175.123047 253.194382 27289.082031 254.202454 216182.96875 255.174667 25108.939453 255.210495 79910.242188 259.169098 165961.578125 261.184662 137226.15625 263.178894 13764.995117 265.195343 8831.322266 267.210663 11564.551758 269.189209 11845.768555 271.170197 15495.78125 273.18457 98751.789062 275.200409 16693.640625 277.194092 9097.90918 279.211212 8162.363281 281.190369 11434.625 285.184662 11377.383789 287.199799 30406.396484 289.213379 9204.933594 291.211456 6316.75293 293.226074 20985.169922 295.206543 10908.546875 295.24118 17107.685547 299.201172 30601.560547 301.216339 9952.105469 309.257507 25129.214844 313.21463 18129.728516 319.241089 109180.890625 337.252136 118600.96875 344.764801 6870.528809 345.404938 5887.906738 355.262634 1718855.375 373.276733 14050.206055 447.365295 29428.792969 470.32486 28849.597656 488.338745 27959.914062 506.347321 3864521.75 506.409241 119047.15625 507.351562 13995.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016341750 PEPMASS=528.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47NO6/c1-16(6-9-25(33)34)19-7-8-20-26-21(15-24(32)29(19,20)3)28(2)11-10-18(13-17(28)14-23(26)31)30-12-4-5-22(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=IZRXKIORXYZUPA-DCUKCSHJSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341750 SCANS=83 53.591259 3600.727051 55.05508 5264.240723 58.699989 3629.436523 58.703129 32715.568359 58.707409 18418.664062 67.05484 7998.146484 69.070602 4782.989258 70.065857 5700.369629 78.85762 2698.03125 79.054817 7458.866211 81.070549 23016.748047 83.086151 3717.424316 91.054657 21001.583984 92.548843 15407.371094 92.555237 9262.000977 93.070389 16074.617188 95.085999 25246.269531 105.070068 20588.748047 105.123093 2671.341797 106.202698 2483.69873 107.085793 23927.011719 108.258087 2715.188965 109.065063 4540.743164 109.101578 25948.191406 119.049454 15982.650391 119.08593 25521.533203 120.080902 9313.668945 121.101189 29129.925781 123.11615 3780.230225 131.085602 10171.200195 133.101105 28995.527344 135.11644 19807.251953 137.044159 4771.841797 137.059555 298592.03125 138.038284 3959.535645 138.052551 12645.867188 138.091095 11383.367188 142.666275 3372.605713 143.085449 5855.401367 145.100906 19321.390625 146.988297 2714.916504 147.116653 40490.867188 149.132187 16645.833984 154.086136 76733.078125 157.101288 6396.257812 159.117401 17001.076172 161.132736 31592.050781 163.147644 10618.964844 169.100372 5992.356934 171.116196 4588.182129 173.132523 11141.947266 175.112366 3487.552979 175.148071 14146.53125 177.127426 3481.588135 181.121948 7624.220703 183.11673 7252.778809 185.132156 8968.169922 187.148361 9437.552734 189.1633 4397.510742 193.122635 4524.074219 195.138275 8423.591797 197.132858 3836.600586 197.548126 3029.473633 199.148682 4986.296875 201.163773 11993.131836 207.137573 6164.094727 209.133652 3104.26709 211.147659 9852.492188 213.164093 3658.550781 215.179443 11167.930664 217.194626 4614.430176 221.153824 6040.132324 225.164429 5931.824707 229.158463 3555.848145 235.166672 4389.083008 239.180145 3630.95459 243.174301 3705.949951 247.169052 9797.694336 249.184219 4035.208008 261.184753 15103.131836 275.198883 4309.29541 292.060699 3309.315674 298.561829 3210.203369 311.27298 3494.105469 321.256226 5610.455078 339.270294 3678.521973 355.262115 8350.867188 357.2789 29048.966797 413.266296 19640.990234 422.5289 3094.901855 482.323273 80443.210938 500.33371 37162.964844 504.137665 3339.646484 521.173889 3393.175293 528.329041 456461.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016341751 PEPMASS=496.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H45NO7/c1-14(4-7-23(32)33)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)30)28-20(13-29)25(34)35/h14-22,24,28-31H,4-13H2,1-3H3,(H,32,33)(H,34,35)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 INCHIAUX=YXXGWRKMEAWHPU-BFKZLIPQSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341751 SCANS=84 55.055 3962.465332 58.37854 2514.238037 60.04274 3184.540039 60.045231 30549.279297 67.054787 5668.498047 78.270332 2689.00415 79.054832 5925.020508 79.756607 2476.105225 81.070381 9859.44043 83.086037 4599.615723 88.039787 11505.236328 91.054893 7802.982422 92.550056 19142.943359 93.070343 8196.664062 95.085907 14518.183594 101.059914 7982.797852 102.266418 2627.561279 105.069901 19900.136719 106.050148 167732.28125 106.060677 3208.962158 107.085876 24095.490234 109.101593 8314.648438 117.070061 4878.242676 119.085571 22981.0625 120.012047 2678.273926 121.10144 14673.824219 123.080467 5356.42334 126.705299 3215.125244 127.075073 2666.618408 129.069885 3896.395508 131.085831 18733.699219 133.101227 23924.386719 135.116791 8767.204102 143.085709 13183.464844 145.101196 38829.269531 146.861221 2898.38501 147.116745 28263.152344 149.096115 3421.573486 149.132294 5713.632324 157.101028 21086.011719 159.116653 37235.476562 161.132202 18318.429688 169.101593 7114.063477 171.117142 14537.974609 173.132538 9828.599609 175.14798 3570.420166 179.630936 3256.51123 183.116364 10193.897461 185.132782 22961.341797 187.148575 8264.255859 193.123047 4581.196289 195.117096 2767.435059 197.132141 6731.503906 199.14798 33900.539062 201.162659 5234.776367 207.138519 2908.206299 209.132355 8833.139648 211.147522 8116.960449 213.163483 30325.714844 215.179977 4080.432861 225.163956 7941.251465 227.143066 11078.119141 227.178864 13791.693359 229.159531 2703.044434 233.154175 3413.288086 237.164185 3534.733887 239.179321 24709.121094 241.194305 5100.433594 245.153793 13611.067383 247.169571 9229.592773 254.202423 11059.419922 255.209595 7406.097168 259.168701 12792.962891 261.184662 9105.375 273.184509 5837.67041 319.243103 14193.654297 337.252899 12395.249023 355.262512 203689.9375 360.38208 3359.632568 373.271179 5325.098633 376.43399 2744.62793 392.176147 2783.49707 437.253479 3056.395508 457.873108 2772.457031 461.854523 2993.766846 477.946747 2995.806885 492.056427 2828.534668 496.32489 59531.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016341752 PEPMASS=510.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C28H47NO7/c1-14(5-8-23(33)34)18-6-7-19-24-20(13-22(32)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)31)29-25(15(2)30)26(35)36/h14-22,24-25,29-32H,5-13H2,1-4H3,(H,33,34)(H,35,36)/t14-,15?,16+,17?,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 INCHIAUX=QQZYYPBDAHLGIM-UIKORARCSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341752 SCANS=85 53.36491 7434.21875 56.05022 25185.003906 56.70451 25888.257812 57.84515 10654.966797 58.569069 8561.633789 74.06076 104486.367188 75.374611 9327.625 81.070236 22407.898438 89.902267 7578.125488 91.054733 14968.518555 92.393227 8567.786133 92.550827 63609.367188 93.070343 17937.603516 95.02668 8618.733398 95.086014 19335.445312 102.055283 94797.421875 105.07016 37130.941406 107.086014 32641.544922 109.101463 17171.736328 119.085609 47588.0 120.065643 555867.1875 121.101173 23293.605469 131.085388 23175.384766 133.101059 33625.425781 135.117065 21367.609375 143.08519 23138.232422 145.100876 73278.320312 147.116379 64608.359375 149.132721 9501.367188 157.100769 37345.683594 159.116669 64588.789062 161.132843 40027.511719 169.100861 18817.142578 171.116913 26889.136719 173.132645 25558.736328 182.658585 10023.430664 183.115906 21558.103516 185.132507 41560.160156 187.14798 16630.513672 199.147476 56699.925781 201.164169 22359.615234 207.494812 9658.625977 209.133148 20312.265625 211.147644 25041.007812 213.163345 58758.058594 227.143677 21586.904297 227.179352 34387.710938 239.178436 51693.800781 241.19606 14646.704102 245.154526 22593.613281 247.169586 15529.539062 254.20372 33716.433594 259.168915 17026.8125 273.184967 19977.697266 275.317505 9258.473633 319.240448 18414.355469 337.255035 25869.966797 355.262543 251037.03125 474.321899 70236.234375 492.330322 90413.84375 510.342041 475103.78125 510.418182 17035.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016341753 PEPMASS=510.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C28H47NO7/c1-14(5-8-23(33)34)18-6-7-19-24-20(13-22(32)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)31)29-25(15(2)30)26(35)36/h14-22,24-25,29-32H,5-13H2,1-4H3,(H,33,34)(H,35,36)/t14-,15?,16+,17?,18-,19+,20+,21-,22+,24+,25?,27+,28-/m1/s1 INCHIAUX=QQZYYPBDAHLGIM-UIKORARCSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341753 SCANS=86 53.87925 18161.701172 55.055069 93028.65625 56.050308 226817.8125 56.704559 113476.429688 57.034222 25185.080078 64.933006 17618.433594 67.054817 77872.921875 68.560097 24334.855469 69.070602 39563.6875 74.060722 1160227.875 79.054771 164463.84375 81.070473 308970.71875 81.780128 20422.611328 83.049492 21666.140625 83.086113 113812.085938 85.065353 81944.476562 91.054787 163273.8125 92.552391 166094.859375 93.070297 273908.59375 94.595711 20441.201172 95.049301 25987.085938 95.085922 364496.875 97.101242 25735.220703 99.044319 73679.109375 101.060013 142478.796875 102.037376 34028.890625 102.048317 29683.351562 102.055267 1029924.625 105.07019 495057.5 107.079041 45747.003906 107.085762 570786.0625 109.064827 59822.253906 109.101372 267271.3125 111.875633 22272.248047 117.029167 21789.357422 117.069847 145881.453125 117.077049 23397.566406 119.077744 44962.695312 119.085632 622040.25 120.065598 6198130.5 121.101158 325352.34375 123.080582 73151.960938 123.116669 116050.960938 127.075417 66085.15625 129.070068 57103.191406 131.085358 443340.40625 133.101074 552185.3125 135.079819 32663.328125 135.116653 245795.765625 138.416245 21746.351562 141.090683 24266.375 142.077728 27652.193359 143.085297 287176.65625 144.093231 51523.742188 145.089157 43852.515625 145.100998 1093013.375 147.080338 28510.113281 147.116608 656754.25 149.096313 50077.988281 149.132339 106344.40625 153.090683 32757.484375 155.085541 68170.710938 156.092865 42083.898438 157.100998 560894.625 158.10936 31555.025391 159.103088 48051.273438 159.116592 1045680.6875 161.132172 354898.34375 163.111694 56635.628906 163.148117 37109.601562 167.106812 59017.191406 169.100967 202591.390625 170.108627 32675.328125 171.116455 422220.9375 172.124573 31929.867188 173.098999 28656.0 173.132172 339712.875 175.111664 53322.75 175.147934 105278.960938 177.12709 62049.472656 181.100433 77824.164062 181.122009 98475.929688 183.11676 306052.9375 184.124527 45360.292969 185.096725 52129.550781 185.132278 613837.375 186.141022 40760.410156 187.110855 57304.648438 187.148071 266417.59375 189.127304 47050.148438 189.164032 46717.554688 191.106674 63742.332031 193.122421 93530.03125 194.107956 24460.714844 195.116989 58952.183594 195.137543 62463.175781 196.124405 83270.867188 197.132294 203248.796875 198.139832 37717.308594 199.147995 826270.875 199.166489 31802.126953 201.163498 128375.703125 204.098999 25517.970703 205.122314 27843.970703 207.137863 92683.34375 209.132416 273986.9375 209.928665 23802.185547 210.140472 44880.730469 211.147934 278712.65625 212.156448 44103.441406 213.163437 801292.25 214.07576 23323.171875 215.179123 135548.34375 221.153687 88033.742188 223.147736 62683.554688 225.163254 188445.3125 227.143036 314629.46875 227.178741 418281.65625 229.1586 105653.226562 233.153793 35949.589844 235.169678 34909.855469 237.163803 90727.679688 239.178925 668215.4375 239.202072 37537.828125 241.158157 106381.6875 241.195068 160641.796875 243.17572 34621.253906 245.153061 472398.34375 247.168503 246260.859375 249.185913 33763.28125 253.195328 33675.996094 254.202377 393699.125 255.174484 77814.796875 255.210373 115081.257812 259.169006 281980.8125 261.184998 270025.78125 273.183746 222707.078125 285.18399 32151.173828 287.200378 73944.820312 295.240784 30590.544922 299.199249 40432.941406 309.258148 42582.867188 313.215759 35618.292969 319.241058 248953.5625 337.252472 260408.34375 355.262482 4476467.0 373.273651 52545.085938 474.318878 29246.037109 488.611145 26430.224609 492.325531 51659.933594 510.341949 2174849.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341754 PEPMASS=595.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 INCHIAUX=UCCZGGRIUHRNES-BHYCAKOMSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341754 SCANS=87 51.307571 21374.089844 52.02388 22153.808594 55.054981 44665.628906 62.367191 24383.160156 66.152077 49046.890625 67.054649 49289.492188 79.054489 77920.101562 81.07048 195137.59375 82.78479 25709.921875 83.085777 44534.84375 84.784981 24036.541016 86.780708 26078.259766 91.054588 102376.046875 92.549461 93842.5 92.556023 51620.25 93.070351 165328.859375 95.085892 216607.6875 99.044319 51696.429688 101.059677 71006.226562 105.070007 259326.125 107.085777 285876.34375 109.101219 108508.132812 117.069801 99571.851562 118.065163 348884.15625 119.085648 362599.0 121.101357 169994.328125 123.080162 32043.234375 123.116943 38167.863281 129.069656 29123.378906 130.064957 29753.792969 131.085236 261988.265625 132.080765 338070.53125 133.101089 296207.90625 135.116364 128520.71875 142.065109 64716.800781 143.073471 57855.03125 143.085205 168779.90625 144.043793 34925.363281 144.080627 467226.71875 144.092133 44605.035156 145.100861 546782.0625 146.05986 2165485.0 146.069305 23104.234375 147.116714 312764.71875 149.132019 61796.445312 155.085678 41939.199219 156.093033 31151.162109 157.101089 231923.203125 158.108856 36314.207031 159.079681 38493.441406 159.091675 231708.109375 159.116638 490588.71875 160.074524 57856.371094 161.132278 190138.078125 163.110657 27746.683594 169.10112 97602.1875 170.059631 128348.351562 171.116379 211236.90625 173.132355 193044.875 175.112473 36999.230469 175.147675 52201.082031 181.122986 37420.695312 183.116867 128904.390625 185.132599 326769.0625 186.13942 33819.167969 187.147491 128442.367188 188.070328 6325467.5 193.121735 55145.359375 195.277786 27267.703125 197.132217 93639.632812 199.147858 436762.15625 201.163376 84128.367188 205.096909 2338245.0 205.125137 40759.9375 209.131851 149577.9375 211.14769 143524.640625 213.163605 371439.65625 215.179382 57796.152344 221.153336 42720.699219 223.147278 58667.34375 225.163986 82699.796875 227.142715 132896.3125 227.179062 214511.703125 229.157562 38694.597656 237.163651 77863.898438 239.178497 309071.28125 241.194107 75005.859375 245.15242 182806.15625 247.169357 112494.039062 254.202087 167542.1875 255.211426 97087.671875 259.170044 97711.273438 261.185028 87889.164062 273.184692 113343.882812 313.214264 44097.507812 319.242706 119832.382812 337.252167 105491.546875 353.247314 79805.289062 355.26239 1736302.0 464.298065 68795.875 595.373535 1312998.75 595.472107 49288.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016341755 PEPMASS=595.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 INCHIAUX=UCCZGGRIUHRNES-BHYCAKOMSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341755 SCANS=88 51.024059 7368.630371 51.5886 7282.459473 52.627739 6135.451172 52.850231 6495.377441 53.039391 9488.847656 55.018761 9343.408203 55.055161 48377.453125 59.04987 9338.891602 62.150131 6203.231445 64.15107 16661.949219 65.039436 6553.427246 66.148758 18274.751953 66.152512 154957.234375 67.055008 78077.328125 68.049911 7989.129395 69.070534 27303.208984 71.049713 11723.026367 73.065826 7211.47998 74.060623 6015.70166 74.971313 6214.061035 76.03994 58209.417969 79.054893 87488.695312 81.070503 204712.15625 83.049606 31981.400391 83.08609 71170.828125 83.419708 7477.120117 85.065308 61185.71875 86.283363 7113.428223 91.054703 149620.640625 92.550163 34483.972656 93.070381 217782.125 95.049667 16304.797852 95.085983 278064.375 95.092117 12546.881836 97.065063 13911.166016 97.101463 17819.939453 99.044312 44039.644531 99.080963 12964.980469 101.060158 94253.84375 105.063011 12709.647461 105.07019 351064.46875 105.075798 5012.333496 107.085823 346206.1875 107.0933 13256.057617 109.064613 33515.550781 109.101501 149376.625 110.349823 7862.244141 111.080627 13526.625977 114.055267 34430.074219 115.054321 43761.890625 117.057327 45808.320312 117.070084 136816.734375 118.056664 18726.005859 118.065247 569711.3125 118.071503 11166.240234 118.073997 11404.171875 119.085632 403510.09375 119.094269 15052.671875 121.06443 10193.462891 121.10128 200472.90625 123.080467 57058.734375 123.116661 51040.308594 124.039268 8412.862305 127.075073 29264.658203 128.062119 22860.177734 129.069916 62752.191406 130.065262 48303.136719 130.077621 14954.832031 131.085571 286727.875 132.080734 967012.125 132.088409 19969.792969 133.101105 308744.4375 135.08078 36172.964844 135.116776 161840.296875 137.096176 20046.25 139.849945 8430.477539 141.069229 13330.995117 141.090927 23858.595703 142.065079 80133.367188 142.077591 29959.787109 143.073212 79782.039062 143.085449 293374.09375 144.044128 30328.189453 144.080719 693947.6875 144.092239 41894.558594 145.089172 16273.982422 145.101059 687373.25 145.112915 18295.902344 146.059891 3343268.0 147.080124 9100.204102 147.116669 425028.53125 148.83905 8464.296875 149.095856 42545.511719 149.132401 79119.710938 151.112289 10178.844727 153.090469 19148.728516 155.085129 74585.859375 156.093109 32522.1875 157.087799 16445.955078 157.101028 434438.1875 158.109375 23853.226562 159.091644 348523.71875 159.116623 614720.6875 160.07579 61418.527344 160.124283 11901.145508 161.095367 17128.710938 161.132324 200504.125 161.144913 14658.963867 163.11174 38557.222656 163.147964 33225.683594 165.089859 9636.234375 165.127869 11966.899414 167.084854 11422.973633 167.10672 29895.59375 168.092667 10880.55957 169.10083 185222.21875 170.05986 255782.34375 170.108582 33718.269531 171.116592 329994.15625 171.131317 14603.785156 172.124619 26416.177734 173.096268 20917.574219 173.132294 217362.15625 175.110565 35855.144531 175.147568 61608.097656 177.126846 21139.890625 179.0858 14372.907227 179.106857 14509.770508 181.100098 38983.09375 181.121887 29493.542969 182.108582 15386.385742 183.116791 287478.5 183.133286 10004.90918 184.124756 31240.294922 185.096756 47986.3125 185.132248 420776.125 186.14003 25122.916016 187.111618 26330.339844 187.147797 117723.367188 188.025085 22107.732422 188.035278 59863.097656 188.043152 50233.699219 188.070389 8398872.0 188.098602 43566.859375 188.105576 55177.949219 188.115524 20164.158203 189.072815 10816.263672 189.126877 22113.035156 189.163727 32294.867188 191.106842 22358.572266 191.142075 11815.06543 193.101242 28643.363281 193.122208 41779.230469 194.109695 19718.554688 195.116943 61392.058594 195.13765 24283.123047 196.125061 47479.945312 197.132309 198998.34375 198.139877 30882.097656 199.111343 11146.168945 199.118881 8953.09082 199.147888 438859.625 199.166763 14596.673828 200.15683 15463.586914 201.127655 10928.680664 201.163864 81098.835938 203.142822 19627.705078 205.096924 2816402.0 207.116318 23997.109375 207.137894 47687.667969 208.125259 9222.310547 209.132324 201488.359375 209.149628 6908.732422 210.139496 41390.582031 211.147873 207285.90625 212.155441 29038.835938 213.129059 20316.820312 213.1633 363687.8125 215.142944 25026.796875 215.179367 77758.359375 219.137695 15098.109375 220.125259 12873.274414 221.132645 19030.841797 221.154068 24938.376953 222.14624 11721.703125 223.147797 67161.742188 225.129181 13678.873047 225.163239 170394.078125 227.143265 186061.703125 227.178864 241295.484375 229.157562 36503.480469 229.194702 11452.989258 233.13205 11938.768555 233.153778 19848.847656 235.147903 99657.554688 235.168884 18461.265625 237.163391 74681.085938 239.143738 13413.740234 239.179047 381697.5 241.158829 25600.365234 241.194275 65439.441406 243.136963 19173.634766 243.174408 8443.759766 245.153183 275333.125 247.169067 95977.453125 249.163315 28990.728516 249.186172 17649.951172 251.178574 38372.554688 252.186859 17595.677734 253.158173 81883.046875 253.195328 42004.882812 254.202606 166327.125 255.172821 18409.533203 255.210815 63547.570312 259.169037 88084.90625 260.155334 9464.125977 261.161652 11512.313477 261.185883 60206.933594 263.179291 26554.972656 265.196075 14985.324219 267.175354 17570.529297 271.168762 99513.875 273.184296 83089.804688 275.177765 18719.408203 277.195312 15438.25293 281.189392 9426.226562 283.169434 10446.515625 285.18457 48951.667969 287.199768 24931.650391 291.210663 10903.401367 293.189423 23398.873047 293.220551 13981.172852 295.240875 17029.125 297.183868 47627.535156 297.513672 7280.49707 299.199524 37537.628906 301.215485 17994.753906 307.241699 9613.179688 309.257965 22544.669922 311.199951 152462.515625 313.215149 34030.6875 317.22583 73893.3125 319.241089 65369.90625 325.213287 10056.012695 327.231232 22647.152344 335.235901 85846.820312 337.251617 109161.367188 353.246948 295236.84375 355.262543 1156586.625 364.262177 22564.048828 366.278412 9317.385742 372.289185 65294.730469 373.271637 11297.226562 382.274231 102256.875 384.288605 22681.501953 390.299561 51210.960938 400.283539 19545.855469 408.310059 217345.28125 408.362976 11943.962891 410.269531 82319.226562 428.279144 859439.8125 446.289612 194716.8125 464.300385 157179.234375 513.345459 10740.029297 531.356995 20982.162109 542.327698 9757.039062 549.368042 46410.417969 559.352539 148300.53125 572.306763 9891.772461 577.363464 309460.375 595.373413 2746585.25 595.570374 20237.861328 596.380615 12126.186523 END IONS BEGIN IONS TITLE=CCMSLIB00016341756 PEPMASS=617.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-19(8-11-31(40)41)24-9-10-25-32-26(17-30(39)35(24,25)3)34(2)13-12-22(15-21(34)16-29(32)38)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20)27/h4-7,18-19,21-22,24-26,28-30,32,36-39H,8-17H2,1-3H3,(H,40,41)(H,42,43)/t19-,21+,22?,24-,25+,26+,28?,29-,30+,32+,34+,35-/m1/s1 INCHIAUX=UCCZGGRIUHRNES-BHYCAKOMSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341756 SCANS=89 52.43808 2536.92334 68.594971 14129.647461 75.976418 2842.905273 92.548523 6476.936523 92.554848 9649.131836 92.987823 3016.864258 97.456917 3480.440674 163.83226 3198.940186 182.057587 35081.507812 210.051804 19658.673828 226.044815 3613.247803 227.077988 15280.579102 306.4823 3559.292969 413.266296 7621.452637 422.273468 3126.648682 430.291992 74390.585938 442.291626 31504.488281 448.302032 40885.246094 460.301971 4154.218262 486.283447 8137.291504 571.348267 7321.64502 617.355103 273939.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341757 PEPMASS=572.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H49NO7/c1-18(4-11-29(38)39)23-9-10-24-30-25(17-28(37)33(23,24)3)32(2)13-12-21(15-20(32)16-27(30)36)34-26(31(40)41)14-19-5-7-22(35)8-6-19/h5-8,18,20-21,23-28,30,34-37H,4,9-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1 INCHIAUX=MLEKKHJJWXBNMX-TZAPOHIXSA-N PUBMED=3-ox-cholicacid_Amine_batch1_P6_A2_2.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341757 SCANS=90 55.055061 6014.15918 55.267109 3383.939209 56.574009 3298.328613 57.069698 4408.461914 63.59502 7092.23584 67.054962 8387.908203 74.5737 4222.29248 76.42292 3487.998535 77.458557 3501.596436 79.054787 12445.083008 79.279587 3757.069336 81.070557 25798.751953 83.085953 5983.291016 91.05455 20358.677734 92.553459 30138.185547 93.070259 16082.00293 95.049423 5694.101562 95.085823 21341.033203 99.043701 6639.860352 101.0597 10775.299805 105.070129 45304.472656 107.086037 35375.714844 109.101341 19170.632812 117.069992 10768.109375 119.049408 37557.195312 119.085617 49026.214844 121.101181 16706.183594 121.974472 4843.789551 123.044083 69021.734375 129.070755 4443.763672 131.085571 29168.236328 131.483963 5220.023926 133.10112 40295.078125 135.116684 16480.666016 136.075592 209653.546875 136.086182 9166.40332 143.085739 21513.380859 145.101135 69197.335938 147.043823 35133.328125 147.116776 42475.652344 149.132629 7869.763672 157.101166 31029.765625 159.11647 55108.554688 161.132492 21267.755859 164.224945 4598.099121 165.054459 238804.625 167.574829 4896.391602 169.101089 12991.06543 170.108688 4960.351074 171.116333 22695.382812 173.13298 21211.40625 175.14769 8427.113281 181.122238 5975.951172 182.080978 548473.875 183.11705 22209.0 185.132553 43438.214844 187.148132 13083.543945 195.117889 5010.614258 196.124939 5262.648438 197.132309 12505.646484 199.148392 46249.210938 201.163773 13411.382812 204.902847 4701.514648 207.137024 5146.472656 209.131485 22065.240234 211.148224 15345.676758 213.163559 48484.265625 215.179245 8825.201172 219.137177 4780.033691 225.163361 15618.685547 227.142212 18175.875 227.179123 26341.417969 237.164337 5228.11377 239.179031 32957.210938 241.158035 7077.417969 241.194763 14386.691406 245.15332 32417.953125 247.168945 17702.339844 254.202103 21844.923828 255.210159 9484.90625 259.168549 19760.433594 261.184357 16642.150391 273.184113 14872.333008 287.200165 7545.667969 319.242218 23604.076172 337.250946 14896.526367 355.262573 286809.40625 421.773987 4800.343262 572.357788 112697.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016341758 PEPMASS=500.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=WBRKTKOHIUVTMG-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341758 SCANS=91 53.589039 26081.861328 55.055149 4437.890137 55.590191 35181.070312 67.054771 12915.710938 69.070503 4410.992676 71.292374 2759.718262 79.054863 8878.477539 80.974167 3314.483643 81.070389 28236.359375 83.086037 8780.254883 85.065048 4176.625 91.054733 9166.363281 92.548073 6332.490723 92.554314 10027.047852 93.070374 24274.402344 95.086113 31174.595703 97.005409 20930.5 98.000069 3215.150635 98.98465 14589.547852 99.044708 6218.866211 101.059761 4666.191895 105.070122 23455.140625 107.085823 41312.582031 108.021103 4049.430908 109.005157 222737.3125 109.064972 4790.558105 109.101418 43116.308594 112.08744 5126.037109 113.130798 3043.995361 119.085777 34434.167969 121.101341 28590.457031 123.116531 8507.754883 126.031471 995932.1875 131.085663 10010.227539 133.101212 36563.855469 135.116714 32630.25 143.085632 3744.679443 145.100586 18255.070312 147.116638 43869.277344 149.132446 29744.6875 151.029633 2946.427979 153.090439 3771.147217 157.100891 9938.912109 159.116989 22939.101562 161.132416 40245.964844 161.456238 3211.104492 163.111328 4255.098145 163.148331 15046.808594 167.106934 4994.838867 169.101105 10189.174805 171.116394 4168.995117 173.132278 13235.749023 175.111023 5646.833984 175.148056 10824.473633 177.12735 6469.874023 177.164062 4540.99707 181.122513 4785.243164 183.116592 5230.978516 185.132034 7833.063965 187.147491 17039.101562 189.127045 6547.655762 189.164032 3639.029297 193.121765 7563.851562 195.115341 3147.330811 195.138077 6687.103027 199.147919 5411.973145 201.163681 13666.56543 203.142502 3547.974854 211.14888 14487.342773 211.570099 3134.217529 215.179352 23042.128906 217.194962 6677.852539 221.152512 15598.335938 225.163239 9012.259766 229.158081 5902.386719 229.195297 6178.130371 235.169052 4972.233887 239.180298 5679.632812 243.210846 3851.336182 247.168793 19236.875 261.184265 15097.416992 275.201141 7749.194824 292.994751 3590.822998 306.837982 3228.074707 321.027252 3582.286865 321.256989 7471.501465 357.279602 24516.748047 464.291077 43499.597656 482.302032 538711.0 500.312744 649906.125 500.374634 16844.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016341759 PEPMASS=500.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=WBRKTKOHIUVTMG-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341759 SCANS=92 50.330181 2616.648193 53.451351 2625.421875 53.58886 4919.379395 55.055099 3350.875977 55.590199 21189.451172 67.054893 5075.915527 69.07061 2915.023193 73.492859 2509.803223 79.054718 4174.133789 81.070358 12351.447266 91.055229 3876.104736 92.547997 6433.737305 92.554314 12406.505859 93.070457 13533.422852 95.085953 17293.044922 97.00518 12083.601562 98.984581 5500.473145 101.059769 2707.476807 101.55735 2476.087646 105.069946 11368.637695 107.085854 16811.25 108.021133 6187.305176 109.005157 121576.125 109.012756 4755.14209 109.101624 19679.941406 112.087151 8268.575195 119.085602 18384.527344 121.101349 12637.026367 126.031479 523465.75 131.085358 4239.991699 133.101028 16563.769531 135.116745 11736.227539 145.100952 7963.523926 147.116592 23244.923828 149.132767 11362.327148 159.116592 10092.981445 161.132431 16547.416016 163.148438 8107.726562 165.884064 3314.710449 171.092102 9074.0625 173.132568 6123.473633 174.090332 4321.821289 175.147888 6638.431152 183.117874 4003.953369 187.148514 8223.255859 189.163864 4764.84375 193.122269 4764.63916 195.138382 3763.813477 201.164108 7847.581543 203.143372 3644.472656 207.138077 3825.250732 211.147964 10477.568359 215.179611 7335.997559 221.154434 3851.033691 229.157242 4297.163086 247.168762 6626.161621 249.182892 4818.387695 261.18515 7082.719238 275.200317 4951.390625 311.275482 3189.677979 357.277222 15771.875977 418.765137 3496.154053 482.301697 96142.609375 500.31308 392069.5625 500.379669 20630.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016341760 PEPMASS=522.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO6P/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H2,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=WBRKTKOHIUVTMG-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341760 SCANS=93 51.291191 2054.94873 56.221241 2418.108887 58.03006 2547.295898 58.032711 9007.957031 63.47937 2843.233643 90.581131 2290.416748 92.550858 13833.241211 113.934669 2923.64624 119.981827 2846.747803 120.966339 3392.470215 123.580139 2577.771973 130.002579 5905.072266 142.430679 2753.631592 148.013367 33008.992188 159.06778 5004.153809 160.076065 3103.057617 174.090973 19713.798828 176.081711 6565.572266 208.09668 2667.768799 231.206207 2945.073242 280.124847 3264.188965 349.165039 8291.856445 486.274719 6069.554688 504.284882 30680.509766 522.295532 172961.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341761 PEPMASS=526.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H47NO5/c1-19(9-12-27(35)36)23-10-11-24-28-25(14-16-32(23,24)3)31(2)15-13-22(17-21(31)18-26(28)34)33-29(30(37)38)20-7-5-4-6-8-20/h4-8,19,21-26,28-29,33-34H,9-18H2,1-3H3,(H,35,36)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,28+,29?,31+,32-/m1/s1 INCHIAUX=WFZBWTDOIKVXAL-OWIUSRJWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341761 SCANS=94 53.982769 2521.036377 54.06823 2727.925781 56.482109 4884.983398 58.0546 2964.106201 58.480942 2490.984863 58.483421 9355.349609 67.054764 3281.171143 68.453346 2578.284912 68.835548 2834.393555 79.054962 3586.267822 81.070503 8034.526367 91.054443 3953.223389 92.553017 20648.132812 93.070053 5710.375 95.085854 11412.310547 105.069923 12833.917969 107.085693 16791.779297 109.101334 6880.000977 114.650467 3089.665039 117.60405 2494.790283 119.085732 17467.107422 121.100998 10409.464844 123.044098 6727.139648 123.908737 2702.650391 129.069702 5162.235352 131.049179 8264.632812 131.08548 6789.287109 133.101517 14382.737305 135.116989 8699.305664 136.042908 3385.258789 137.059525 8280.574219 141.070007 2803.130859 145.100906 19965.009766 147.11676 11579.543945 149.059387 44113.757812 151.075699 9620.324219 155.084808 3703.197998 157.064636 5632.274414 157.100952 8059.565918 159.080429 3601.065674 159.116837 10797.861328 161.059769 9911.408203 161.132233 10867.401367 163.075653 7190.419434 169.100967 3448.067627 171.11647 6874.067871 173.059479 29664.988281 173.133118 10537.213867 174.091125 3244.314209 175.075256 69368.617188 175.148163 4845.82373 177.090927 6825.431152 183.117584 5712.366211 185.1315 9151.705078 187.075607 4902.29248 187.111481 3118.83667 187.148056 7633.77832 189.090958 12616.820312 189.127411 5114.883789 193.120865 3906.548096 195.137543 4052.934082 197.131744 3403.027344 199.147919 6248.92041 201.090729 8576.670898 201.164139 5145.741699 207.118637 2794.503906 207.137039 4932.195801 209.132858 4952.033691 211.148224 7166.276855 213.093536 3009.757324 215.107162 7417.262695 217.122253 5194.918945 227.106445 10394.828125 229.122726 5893.244629 241.123322 3926.809814 241.196365 3698.909912 242.296265 3141.874756 243.137772 7947.217773 243.175995 3974.083252 245.151093 4407.005859 247.169144 9754.59082 261.185791 7576.860352 287.20047 3261.291504 301.216309 7239.460938 303.231354 5002.670898 315.2323 7198.507812 355.262726 8912.960938 491.315155 25625.636719 508.265472 6673.266602 508.341309 106176.679688 526.271606 6667.703613 526.351929 175043.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341762 PEPMASS=526.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H47NO5/c1-19(9-12-27(35)36)23-10-11-24-28-25(14-16-32(23,24)3)31(2)15-13-22(17-21(31)18-26(28)34)33-29(30(37)38)20-7-5-4-6-8-20/h4-8,19,21-26,28-29,33-34H,9-18H2,1-3H3,(H,35,36)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,28+,29?,31+,32-/m1/s1 INCHIAUX=WFZBWTDOIKVXAL-OWIUSRJWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341762 SCANS=95 55.054958 61188.59375 56.482269 87978.796875 58.483501 105143.265625 66.624771 13666.936523 67.055023 157816.359375 69.070419 65806.40625 77.065018 15386.813477 79.054817 262492.3125 81.066116 32382.142578 81.07048 395520.0625 83.049713 26455.097656 83.086037 132569.203125 85.0653 49471.492188 91.054619 100517.445312 91.059723 15156.209961 92.550423 126882.476562 93.070374 284368.4375 95.085953 565042.5625 97.101562 23220.367188 99.044296 63306.792969 101.060097 75543.09375 105.070129 377326.8125 106.065392 332045.15625 107.0495 300290.28125 107.085716 490848.78125 109.065117 44119.847656 109.094254 39589.332031 109.101379 479082.78125 117.070168 37542.210938 119.085602 441550.65625 121.064728 33815.796875 121.101212 445438.8125 122.124542 16415.433594 122.690887 15431.651367 123.080437 33214.933594 123.116898 96809.851562 127.075157 53714.960938 129.070251 21760.441406 131.085739 146148.265625 133.101059 482712.875 135.043945 2361458.25 135.079895 38296.125 135.116699 525081.375 135.124969 13875.396484 137.096054 27156.064453 137.600159 15993.970703 139.074707 28526.298828 141.091217 22843.9375 143.085754 57313.554688 144.081665 16737.814453 145.100983 233618.84375 147.079926 29359.464844 147.105392 11997.496094 147.116608 625809.3125 147.128372 31604.675781 149.095993 69393.554688 149.132294 377558.5625 151.074677 22290.056641 152.070435 2963693.75 153.090576 53331.484375 155.085312 23286.736328 157.101257 74682.898438 159.11673 292252.34375 161.095963 47930.339844 161.132263 470995.0625 161.144974 34931.777344 163.111649 56710.855469 163.147903 285911.625 165.091248 27693.738281 166.286575 18941.605469 167.106415 92420.320312 169.100967 70004.054688 171.11673 38741.234375 173.095871 29527.001953 173.132141 166293.484375 175.111603 65734.15625 175.148071 247477.703125 177.127289 70868.578125 177.163681 42092.359375 177.821167 17077.972656 179.106155 27256.164062 181.122375 70741.257812 182.260666 15089.947266 183.116577 77208.710938 185.131821 92721.882812 187.110931 30313.699219 187.147919 217936.84375 189.127243 28301.240234 189.163818 125329.4375 190.085495 20159.962891 193.122269 116853.351562 195.137955 157240.234375 196.124603 37985.019531 197.132843 57521.796875 199.147964 43736.902344 201.163483 272578.1875 203.142975 49775.195312 203.179398 74273.164062 205.159271 20424.832031 207.137863 124827.171875 209.132751 21556.318359 209.153244 43525.03125 211.147598 175683.25 213.163162 30971.935547 215.143509 35492.675781 215.179077 364158.1875 217.159439 22364.460938 217.194839 77760.710938 221.15329 212924.84375 223.169418 36065.339844 225.162994 92752.664062 227.176804 28043.875 229.158218 107105.515625 229.194229 150034.71875 233.153564 31368.287109 235.169144 106902.578125 237.163269 19897.458984 239.179489 38641.191406 243.174774 50711.027344 243.210678 75984.898438 247.168976 363842.53125 249.182831 88868.414062 257.188354 35155.800781 257.226044 42290.882812 261.184479 221230.75 263.20105 40832.820312 275.200287 209794.765625 287.197205 32047.775391 289.216583 29054.126953 301.216034 40677.800781 308.392426 19796.222656 311.273193 72916.992188 315.232483 31933.398438 321.256805 132904.484375 339.267303 124795.070312 357.232513 36759.175781 357.278137 1178769.5 462.335114 89877.929688 480.350311 28214.017578 484.900146 18250.693359 490.329651 41964.867188 508.341614 1657985.125 526.351868 2099257.75 526.433716 42394.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016341763 PEPMASS=601.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O8/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-27(36)26(15-19)35(42)43/h5,8,15,18,20-25,28,30,34,36-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,28-,30+,32+,33-/m1/s1 INCHIAUX=OGVKLFJBEYRMPA-SLMJKPQBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341763 SCANS=96 55.054939 31045.708984 61.918892 14936.21875 62.000401 12458.191406 66.587128 14256.227539 66.815987 31110.861328 67.055023 119703.132812 68.888229 14663.618164 69.070427 40668.589844 76.739532 14215.835938 79.05471 70744.851562 81.070374 313471.65625 82.921768 18254.367188 83.086021 103594.148438 83.839127 14250.341797 85.065361 43845.777344 91.054558 99125.078125 92.548058 43119.714844 92.554466 69349.085938 93.033684 16531.949219 93.070259 209989.328125 95.085922 389427.46875 99.044472 50234.644531 101.059914 66312.773438 105.070084 262074.15625 107.085716 381194.53125 109.065086 23330.0625 109.101357 421782.8125 114.834084 15626.498047 117.044701 68264.0625 117.070091 25414.328125 119.085609 400462.6875 121.093147 30108.828125 121.101227 379801.59375 123.080719 49770.453125 123.116821 105878.398438 127.075394 45182.703125 131.085205 103316.492188 133.101059 376629.125 135.055313 18505.238281 135.080399 31330.234375 135.116714 411633.15625 135.126389 11105.785156 136.039078 50739.230469 137.094803 24615.839844 137.132095 36868.664062 141.090195 22109.619141 143.085663 38339.019531 145.101013 201466.125 147.07872 19545.576172 147.116577 580796.125 148.039337 54181.300781 149.095917 31028.658203 149.132324 382849.0625 153.09111 46747.546875 155.085434 32613.476562 156.988785 16979.935547 157.101196 66051.304688 159.116669 204453.53125 161.132263 399748.25 163.111832 36417.40625 163.147888 243101.21875 163.160309 29537.636719 164.034103 41713.667969 165.090652 21600.863281 167.106018 62930.21875 168.028763 174179.734375 169.101227 69917.023438 171.116806 39901.988281 173.096436 25353.394531 173.132538 117352.335938 175.112213 45783.5 175.147781 198267.28125 177.126205 37632.699219 177.163513 54250.226562 179.105637 24708.558594 181.047226 26444.6875 181.060394 1826387.5 181.12207 81334.875 183.11705 78191.0 184.12294 16980.003906 185.132156 90522.679688 187.110046 28687.777344 187.147614 164698.265625 189.12793 25536.474609 189.163559 104197.125 191.143112 21406.695312 193.122162 147129.71875 195.136841 103937.117188 196.124985 29192.498047 197.132172 28231.605469 199.147568 45682.445312 201.163376 243204.546875 203.143204 51773.230469 203.178955 100484.195312 205.123169 17503.136719 207.138336 100271.351562 209.153748 49812.484375 210.039368 176937.421875 210.141541 17419.417969 211.147476 215200.328125 213.163177 28608.185547 215.143799 31620.335938 215.178818 314123.46875 217.195145 81542.320312 221.153152 192164.0 223.168564 45333.9375 225.163727 118616.609375 227.065689 1347475.625 229.158554 86465.070312 229.194153 113738.765625 233.153854 29001.699219 235.168869 113032.257812 239.178696 31893.640625 243.174332 58372.535156 243.210754 75733.453125 247.168396 260953.828125 249.184799 63410.808594 257.189178 24402.28125 257.225922 44302.730469 261.184326 289292.21875 275.200836 183231.21875 289.215729 30645.173828 301.215057 27310.865234 311.273254 125545.609375 315.229736 24710.066406 321.256958 137381.609375 339.267242 160409.046875 357.277924 1424194.375 583.336975 109732.515625 601.347229 558856.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016341764 PEPMASS=601.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O8/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-27(36)26(15-19)35(42)43/h5,8,15,18,20-25,28,30,34,36-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,28-,30+,32+,33-/m1/s1 INCHIAUX=OGVKLFJBEYRMPA-SLMJKPQBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341764 SCANS=97 55.05492 5040.436035 64.814682 3022.316406 67.054749 8387.861328 79.054657 5222.930664 80.729477 2821.758789 81.070473 19797.410156 83.085968 7067.434082 83.463837 2589.521973 91.054718 7765.215332 92.552368 15023.685547 93.070198 19699.591797 95.085938 25525.716797 99.043999 4850.085938 105.070099 23054.017578 107.085777 28139.619141 109.101387 30444.796875 109.417038 3177.320557 117.045303 3650.842773 118.032341 3272.634521 119.08548 28273.152344 121.101349 25541.517578 123.117157 4823.013672 131.085236 6010.830078 132.04715 3226.06665 133.100891 27848.582031 135.116776 28236.302734 143.086044 4566.26123 145.101089 18776.199219 147.116623 32228.619141 149.095917 5158.536621 149.132507 28468.792969 150.058319 9626.204102 157.100723 4267.62207 159.116547 14088.426758 161.132401 29670.009766 163.147827 14246.648438 165.091125 3169.474854 167.105789 3600.926758 168.028854 6338.300781 169.100464 3986.294678 171.116638 5317.879395 173.132477 7808.951172 175.147812 16295.013672 177.127487 8179.800293 181.06044 62461.238281 181.121796 5441.572754 185.132187 5422.260254 187.148071 8671.676758 189.163391 4544.839355 193.122299 6329.365234 195.137833 8115.18457 199.147079 5698.253418 201.163223 14654.645508 203.142883 4499.411133 203.179993 5265.10791 207.13739 10099.024414 210.039307 4503.741699 211.147873 8889.547852 213.16304 5240.489746 215.178802 17847.669922 217.194168 6345.470215 221.15387 7410.865234 225.162888 7521.029785 227.065475 54145.328125 229.158112 4258.63623 229.194977 8623.675781 235.168335 5286.097168 243.2099 4581.17041 247.169861 16110.737305 249.183273 5033.976074 257.226257 4707.236816 261.184601 11672.989258 273.27533 3463.078857 275.2005 11383.282227 280.040131 3864.505859 321.256592 5106.403809 339.266418 7381.179688 357.27832 73677.632812 524.340637 9225.830078 533.348083 3672.068848 534.341003 6571.195801 535.339966 3975.13916 565.321289 3927.855957 576.348694 4551.924805 577.345459 6288.320801 583.337524 74104.046875 601.356323 4539.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016341765 PEPMASS=565.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C35H52N2O4/c1-21(5-10-32(39)40)27-7-8-28-33-29(12-15-35(27,28)3)34(2)14-11-24(17-23(34)18-31(33)38)36-16-13-22-20-37-30-9-6-25(41-4)19-26(22)30/h6,9,19-21,23-24,27-29,31,33,36-38H,5,7-8,10-18H2,1-4H3,(H,39,40)/t21-,23+,24?,27-,28+,29+,31-,33+,34+,35-/m1/s1 INCHIAUX=DTDFXRWFUYFMSV-UAOOWMMCSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341765 SCANS=98 51.727661 115032.726562 55.055012 206968.484375 57.8675 143500.265625 62.821941 1975265.875 67.054703 659670.625 70.065842 1234618.75 79.054733 283492.8125 81.066917 167684.453125 81.070488 1714306.75 83.085938 428673.875 85.008713 140666.296875 85.065086 147537.65625 91.054443 442860.75 92.547974 519202.09375 92.554413 788054.9375 92.612793 155969.296875 93.070213 1397397.875 95.085899 2132244.0 99.043747 219743.0 101.059731 249370.921875 105.07003 1659309.5 107.085747 2172802.75 109.064812 185944.28125 109.101418 1555706.125 115.054123 396051.5625 117.069962 356251.15625 119.085533 2128626.25 121.101097 2003635.375 123.116783 353437.59375 127.074654 220680.0 130.064804 298015.65625 131.073074 1627580.0 131.083801 1020846.0625 133.051941 171476.078125 133.100967 2211125.5 135.116669 2536188.5 142.064926 593240.375 143.072876 3181659.25 143.084854 547367.375 144.080795 793497.5 145.064285 202892.953125 145.101059 1422566.0 146.095871 219747.640625 147.068192 330956.21875 147.0802 622196.875 147.105652 224541.828125 147.116699 3830312.5 148.075409 1803029.125 149.096069 360042.0625 149.132217 1632485.0 153.090637 198525.640625 157.100723 674984.6875 159.067596 10300584.0 159.080917 316869.53125 159.116516 2241674.25 161.132355 2381846.25 162.090973 3462668.25 163.110672 227328.90625 163.148102 724630.1875 167.106125 245344.421875 169.100937 475433.1875 171.115875 746755.625 173.132309 1020351.625 174.09111 98242992.0 174.121796 638613.0 175.111511 310131.4375 175.148026 1012553.8125 177.127304 257867.453125 177.163239 240812.328125 181.122253 366056.25 183.116913 303549.25 185.131622 802176.1875 187.112122 185679.671875 187.147171 990719.5 189.163254 487137.4375 191.11763 1562544.0 191.143448 196886.046875 193.121857 523107.6875 195.137009 532738.375 196.124512 222775.328125 197.131821 451180.78125 199.147659 837732.375 201.163452 1013959.875 203.142471 278290.875 207.138412 458036.15625 209.153259 179629.28125 211.147751 832092.3125 213.162872 759535.0625 215.179306 1043699.0 217.196854 310120.8125 221.153107 535631.125 225.162888 543039.0 227.142792 226442.171875 227.179016 566528.1875 229.159042 367712.0 229.194061 392195.8125 232.25209 201738.984375 233.153656 266391.5 235.168518 366164.0625 239.179504 277254.4375 241.195023 189349.65625 243.175125 243584.203125 245.153824 454961.21875 247.168777 1291285.25 261.184479 913485.875 275.199921 621548.125 311.273438 290584.4375 313.215698 440906.625 319.241119 241918.71875 321.258484 389793.28125 337.251617 240381.609375 339.267975 430282.75 355.262878 3970422.5 357.278259 2917674.75 368.296814 215880.125 386.304626 5960942.0 404.315094 21968356.0 409.761383 169995.671875 548.373169 170559.03125 565.39917 35627868.0 565.467407 560716.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016341766 PEPMASS=565.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C35H52N2O4/c1-21(5-10-32(39)40)27-7-8-28-33-29(12-15-35(27,28)3)34(2)14-11-24(17-23(34)18-31(33)38)36-16-13-22-20-37-30-9-6-25(41-4)19-26(22)30/h6,9,19-21,23-24,27-29,31,33,36-38H,5,7-8,10-18H2,1-4H3,(H,39,40)/t21-,23+,24?,27-,28+,29+,31-,33+,34+,35-/m1/s1 INCHIAUX=DTDFXRWFUYFMSV-UAOOWMMCSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341766 SCANS=99 52.337372 23892.546875 54.776119 23734.929688 55.055 68124.570312 60.414539 24400.9375 62.818489 66432.429688 62.821999 683245.125 65.285606 27809.552734 67.055031 215217.796875 69.070442 96133.382812 70.065804 172104.515625 79.054787 209414.234375 81.0662 33649.859375 81.07048 547321.375 83.086014 191070.484375 84.714996 24265.255859 85.065231 103535.453125 91.05468 209439.03125 92.548714 136935.609375 92.555107 87458.257812 93.07029 502483.59375 95.08593 800505.0625 99.04454 104447.140625 101.060143 148076.21875 105.070129 691190.25 107.085747 794180.4375 107.091827 15178.210938 107.093063 26510.203125 109.064903 78288.5 109.101433 656624.5 111.080383 37258.339844 113.337799 24411.708984 115.054222 142632.578125 117.069893 243573.0625 118.065102 99816.015625 119.085617 938274.3125 121.065376 33701.554688 121.101311 618851.8125 123.080589 74783.671875 123.116859 120470.070312 127.075478 57889.226562 129.069855 49729.328125 130.064911 166008.640625 131.0728 726030.1875 131.085236 334442.09375 133.052048 93432.8125 133.10112 810281.0 135.080353 70493.179688 135.116699 632615.375 136.111694 43986.105469 137.09581 60669.898438 137.13295 35741.65625 138.127151 41479.910156 141.090836 33106.316406 142.064896 199440.71875 142.074783 32835.359375 143.072952 1338697.0 143.084854 147541.84375 144.08078 377273.4375 145.064468 56161.125 145.100906 625231.125 145.111603 47412.15625 146.096313 86855.882812 147.067657 128442.140625 147.080231 187536.765625 147.116577 845334.5625 148.075317 617364.125 149.095963 140497.640625 149.132294 524394.3125 153.091125 55642.167969 155.084946 66976.8125 157.101166 325838.0625 158.059616 71098.460938 159.067673 4701298.5 159.116516 977965.375 160.075119 51700.355469 161.096268 51796.039062 161.132248 629486.75 162.077332 41578.5625 162.091095 1372844.75 163.111145 72887.148438 163.148026 325224.0 167.10614 143211.890625 169.101303 140293.546875 170.108917 32701.412109 171.11647 447187.6875 173.083282 104332.460938 173.132233 357644.34375 174.059586 278711.71875 174.091156 40822552.0 174.122864 224896.8125 174.157715 49535.992188 175.094589 86988.15625 175.111649 109459.171875 175.148331 333531.28125 177.127426 97645.898438 177.163528 65343.632812 179.105667 29337.9375 181.122009 55774.484375 183.116531 199808.34375 185.132141 334165.625 187.11116 44211.25 187.148056 325139.8125 188.105713 29796.34375 189.12738 85617.546875 189.163773 107863.625 191.118011 247716.078125 193.122131 152266.265625 195.11557 35481.988281 195.138 114737.453125 196.123871 30580.587891 197.132019 108167.226562 199.14798 328833.03125 201.127167 39671.253906 201.163269 261827.390625 203.14296 66253.507812 203.179092 89687.828125 207.137482 185248.875 209.132126 75730.484375 209.15184 47296.359375 210.139801 50607.609375 211.148361 310358.375 213.163361 290796.28125 215.143585 30177.335938 215.178894 362866.5 217.157532 35995.617188 217.194565 62648.28125 219.137161 34755.257812 221.153046 171082.296875 223.148514 56247.429688 225.16362 149804.953125 227.143845 51296.15625 227.178955 149813.546875 229.158325 87018.367188 229.195389 114449.953125 233.153183 50747.5 235.168671 66255.0625 237.163834 35789.835938 239.17981 89421.710938 241.194672 85509.171875 243.173767 67152.5 243.211441 37100.925781 245.152557 60494.261719 247.168839 327603.96875 249.184357 115453.953125 254.204056 42560.960938 255.211105 64864.414062 259.169434 61700.320312 261.184204 295866.5 273.18573 38803.113281 275.199707 140549.046875 277.193726 46585.992188 295.205231 48734.582031 301.214661 57365.144531 311.273468 63956.34375 312.087616 32896.378906 313.215668 671541.125 319.24176 45726.074219 321.150391 42961.300781 321.258057 91586.710938 337.25296 49330.636719 339.267181 63790.109375 355.262512 820299.375 357.278625 665659.9375 368.293884 207700.71875 374.305298 116632.539062 376.259521 32983.679688 386.304626 10824239.0 404.259705 38216.117188 404.315186 2453955.0 418.3302 55845.261719 422.323639 50783.246094 547.387207 335840.59375 547.584167 32911.816406 565.218689 73770.09375 565.399231 12168170.0 566.408875 40752.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016341767 PEPMASS=505.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)32-14-4-5-15-33-27(30)31/h18-24,26,32,34H,4-17H2,1-3H3,(H,35,36)(H4,30,31,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=KGTXOHQTOUMFHO-GJOPAZLMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341767 SCANS=100 52.195541 4011.687988 53.704411 4265.268066 54.265621 4757.468262 55.029831 11378.344727 55.054958 6697.664062 55.6045 4412.688477 56.156658 102638.1875 57.824848 4286.260742 57.982841 4475.791992 60.05632 5712.187988 67.055054 11313.496094 72.0755 7293.1875 72.077263 7346.684082 72.08149 386962.53125 72.084869 6395.369141 72.085617 11611.341797 75.906036 4779.589355 79.055023 5625.246582 79.901917 4759.685059 81.070503 26832.603516 83.049629 6159.866699 89.52404 5577.894043 91.054604 5356.650391 92.549957 22684.679688 93.070251 15151.90332 95.085953 31691.222656 97.076424 172307.859375 101.060204 6737.375977 105.069946 20261.085938 107.085838 32656.138672 109.101212 36080.308594 114.102783 1482793.625 119.085617 34511.996094 121.101196 32581.8125 123.116821 10008.516602 131.085205 6082.67334 131.12912 7612.193848 133.100998 34377.261719 135.116943 29109.4375 145.101273 20416.900391 147.116531 56895.484375 149.13237 26311.644531 159.116714 13971.756836 161.132004 30320.605469 163.148209 12837.176758 169.1017 6192.138672 173.132904 14203.058594 174.090988 8767.741211 174.117111 5809.918945 175.112961 5991.837891 175.147858 15053.560547 177.126602 6980.79541 187.14798 10773.331055 189.163818 6636.490723 193.12291 10421.430664 201.163696 18068.658203 211.14856 17509.421875 215.180313 13924.828125 225.164276 14260.362305 235.169739 7513.589355 243.209564 7458.626953 247.168304 20054.513672 261.184723 18536.607422 288.980042 5277.343262 318.234619 6699.495117 321.258362 7185.01416 324.167389 5350.86377 357.278412 24148.677734 446.362 577804.5625 446.426025 12209.524414 505.4104 1970079.875 506.41745 10883.543945 END IONS BEGIN IONS TITLE=CCMSLIB00016341768 PEPMASS=505.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)32-14-4-5-15-33-27(30)31/h18-24,26,32,34H,4-17H2,1-3H3,(H,35,36)(H4,30,31,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=KGTXOHQTOUMFHO-GJOPAZLMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341768 SCANS=101 53.978809 2247.30542 55.805569 2200.561768 56.156609 23069.212891 72.077927 4394.749512 72.081528 51809.769531 73.564453 2706.096191 76.797684 2594.564453 76.874847 2903.881592 81.07 2871.131836 84.138977 2361.135986 92.549217 9707.431641 92.55542 6144.158691 93.070473 3316.362549 95.085983 4064.228271 97.076447 19537.878906 105.070129 7981.471191 107.085747 5160.880371 109.101334 3879.963623 114.102783 182609.625 114.127853 3864.322998 115.605301 2849.58252 117.070282 3002.244385 118.257637 2705.051758 119.085426 5620.071777 121.101112 4616.963867 133.101257 5649.775391 135.116333 4345.76123 144.08046 8815.258789 144.81102 2703.550781 147.116608 8691.824219 160.075256 6733.683105 161.132492 3863.762207 174.091232 7662.610352 201.162857 3266.452393 209.625107 2867.895264 215.179825 4515.551758 231.779892 2753.981689 232.636871 2690.454346 250.902985 2581.591309 255.148605 8743.441406 303.096436 3517.897949 357.277405 3674.826416 418.9599 3038.299072 428.353241 7997.746582 446.362061 119367.984375 470.369873 6115.676758 505.220551 4307.870117 505.410309 426089.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341769 PEPMASS=505.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)33-27(31)32-15-5-4-14-30/h18-24,26,34H,4-17,30H2,1-3H3,(H,35,36)(H3,31,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=KJAUKMDRNUONJA-GJOPAZLMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341769 SCANS=102 52.195541 4011.687988 53.704411 4265.268066 54.265621 4757.468262 55.029831 11378.344727 55.054958 6697.664062 55.6045 4412.688477 56.156658 102638.1875 57.824848 4286.260742 57.982841 4475.791992 60.05632 5712.187988 67.055054 11313.496094 72.0755 7293.1875 72.077263 7346.684082 72.08149 386962.53125 72.084869 6395.369141 72.085617 11611.341797 75.906036 4779.589355 79.055023 5625.246582 79.901917 4759.685059 81.070503 26832.603516 83.049629 6159.866699 89.52404 5577.894043 91.054604 5356.650391 92.549957 22684.679688 93.070251 15151.90332 95.085953 31691.222656 97.076424 172307.859375 101.060204 6737.375977 105.069946 20261.085938 107.085838 32656.138672 109.101212 36080.308594 114.102783 1482793.625 119.085617 34511.996094 121.101196 32581.8125 123.116821 10008.516602 131.085205 6082.67334 131.12912 7612.193848 133.100998 34377.261719 135.116943 29109.4375 145.101273 20416.900391 147.116531 56895.484375 149.13237 26311.644531 159.116714 13971.756836 161.132004 30320.605469 163.148209 12837.176758 169.1017 6192.138672 173.132904 14203.058594 174.090988 8767.741211 174.117111 5809.918945 175.112961 5991.837891 175.147858 15053.560547 177.126602 6980.79541 187.14798 10773.331055 189.163818 6636.490723 193.12291 10421.430664 201.163696 18068.658203 211.14856 17509.421875 215.180313 13924.828125 225.164276 14260.362305 235.169739 7513.589355 243.209564 7458.626953 247.168304 20054.513672 261.184723 18536.607422 288.980042 5277.343262 318.234619 6699.495117 321.258362 7185.01416 324.167389 5350.86377 357.278412 24148.677734 446.362 577804.5625 446.426025 12209.524414 505.4104 1970079.875 506.41745 10883.543945 END IONS BEGIN IONS TITLE=CCMSLIB00016341770 PEPMASS=505.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O3/c1-18(6-9-25(35)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(16-19(28)17-24(26)34)33-27(31)32-15-5-4-14-30/h18-24,26,34H,4-17,30H2,1-3H3,(H,35,36)(H3,31,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=KJAUKMDRNUONJA-GJOPAZLMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341770 SCANS=103 53.978809 2247.30542 55.805569 2200.561768 56.156609 23069.212891 72.077927 4394.749512 72.081528 51809.769531 73.564453 2706.096191 76.797684 2594.564453 76.874847 2903.881592 81.07 2871.131836 84.138977 2361.135986 92.549217 9707.431641 92.55542 6144.158691 93.070473 3316.362549 95.085983 4064.228271 97.076447 19537.878906 105.070129 7981.471191 107.085747 5160.880371 109.101334 3879.963623 114.102783 182609.625 114.127853 3864.322998 115.605301 2849.58252 117.070282 3002.244385 118.257637 2705.051758 119.085426 5620.071777 121.101112 4616.963867 133.101257 5649.775391 135.116333 4345.76123 144.08046 8815.258789 144.81102 2703.550781 147.116608 8691.824219 160.075256 6733.683105 161.132492 3863.762207 174.091232 7662.610352 201.162857 3266.452393 209.625107 2867.895264 215.179825 4515.551758 231.779892 2753.981689 232.636871 2690.454346 250.902985 2581.591309 255.148605 8743.441406 303.096436 3517.897949 357.277405 3674.826416 418.9599 3038.299072 428.353241 7997.746582 446.362061 119367.984375 470.369873 6115.676758 505.220551 4307.870117 505.410309 426089.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341771 PEPMASS=551.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-27(31)33-39-13-10-22(30)26(37)38/h16-23,25,34H,4-15,30H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1 INCHIAUX=LRMPGAIPLYREGD-KNFYOLRLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341771 SCANS=104 55.05492 6759.087891 56.050041 12529.043945 58.04073 8561.352539 61.26424 53546.414062 67.054771 14820.329102 69.07048 8373.092773 72.041344 6007.76416 72.04509 91008.90625 74.060753 7581.716309 76.047073 4633.377441 76.051224 139936.375 79.054741 9053.133789 81.070427 30406.685547 83.085999 7351.072754 91.054771 7305.810059 92.551537 35418.59375 93.070251 28332.554688 95.086014 46977.441406 101.059776 5721.822754 102.055199 18223.060547 105.07032 32248.324219 107.085823 48995.085938 109.101624 50533.820312 116.081993 15072.712891 118.050003 253293.78125 119.085617 52937.1875 120.065643 14890.770508 121.101387 41213.878906 123.080032 8118.339844 123.117027 7163.86084 131.084854 9662.176758 131.093307 11014.706055 133.101089 44250.304688 135.079239 4074.523926 135.11647 37623.082031 143.085388 8045.203125 145.101196 29218.060547 147.116577 59930.898438 149.13208 26029.974609 157.100815 5723.586914 159.087341 19666.490234 159.116577 21351.445312 160.071457 725068.9375 161.132187 47167.945312 163.148102 22298.117188 169.100754 8741.862305 171.116394 7266.639648 173.132233 16192.833984 174.091675 6878.64502 175.148163 14664.318359 177.098038 365345.21875 177.113922 8326.855469 177.124435 6878.34375 177.127029 5235.09668 183.116287 9163.290039 185.132202 7299.90332 185.610825 4280.415527 187.111649 4861.879883 187.148315 15946.401367 189.163818 11329.364258 193.122437 7709.353516 195.138046 9159.333984 201.163589 20757.076172 203.141815 5569.29248 203.179596 8448.609375 207.137436 10751.567383 211.148056 18259.308594 213.162292 4947.345215 215.143845 4812.702148 215.179062 17954.300781 225.163803 9229.813477 229.158386 9266.125977 229.196152 6269.999023 235.168015 7289.316895 243.210648 5334.353516 247.168625 20277.425781 249.183517 6342.75 261.182983 22414.191406 275.201721 10143.643555 357.279144 41332.710938 372.576233 5297.381836 430.331787 117753.609375 476.336792 15165.771484 533.372253 8446.719727 551.379578 969144.9375 552.38324 8770.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016341772 PEPMASS=551.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-27(31)33-39-13-10-22(30)26(37)38/h16-23,25,34H,4-15,30H2,1-3H3,(H,35,36)(H,37,38)(H3,31,32,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1 INCHIAUX=LRMPGAIPLYREGD-KNFYOLRLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341772 SCANS=105 61.261639 2834.817383 61.264431 8300.969727 67.054932 2821.668945 69.087723 2598.823486 72.044769 6398.708008 73.282257 2465.377686 76.051323 6893.663086 81.070389 4983.358887 86.384598 2863.210693 92.551247 14009.72168 93.070534 3817.847412 93.225616 2881.880371 95.086281 3849.589844 107.085617 5362.278809 109.101463 5195.748047 115.096092 2834.694336 118.050003 26791.140625 119.085808 5567.365234 121.101562 5014.923828 132.065521 4042.163574 133.101059 6856.637207 135.116394 5890.395508 144.080597 5900.6875 145.100296 3855.492188 145.905731 3236.209229 147.117249 7870.841309 160.071472 88813.851562 174.09082 22157.302734 176.02951 6658.678711 177.097977 26156.402344 180.610901 2851.262451 193.124588 3057.418701 197.278488 2766.952637 211.485641 2901.588379 215.180161 4063.934814 217.097961 3920.177246 225.049347 3047.913574 322.745331 3015.579102 357.280487 4472.258789 363.224884 4979.624512 364.229675 8266.588867 378.180267 4010.996338 412.323273 5100.626465 430.332275 11324.771484 533.363525 5702.299805 551.381287 142234.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016341773 PEPMASS=551.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-22(26(37)38)10-13-39-33-27(30)31/h16-23,25,32,34H,4-15H2,1-3H3,(H,35,36)(H,37,38)(H4,30,31,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1 INCHIAUX=JKNKNWIHYDZKJD-KNFYOLRLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341773 SCANS=106 55.05492 6759.087891 56.050041 12529.043945 58.04073 8561.352539 61.26424 53546.414062 67.054771 14820.329102 69.07048 8373.092773 72.041344 6007.76416 72.04509 91008.90625 74.060753 7581.716309 76.047073 4633.377441 76.051224 139936.375 79.054741 9053.133789 81.070427 30406.685547 83.085999 7351.072754 91.054771 7305.810059 92.551537 35418.59375 93.070251 28332.554688 95.086014 46977.441406 101.059776 5721.822754 102.055199 18223.060547 105.07032 32248.324219 107.085823 48995.085938 109.101624 50533.820312 116.081993 15072.712891 118.050003 253293.78125 119.085617 52937.1875 120.065643 14890.770508 121.101387 41213.878906 123.080032 8118.339844 123.117027 7163.86084 131.084854 9662.176758 131.093307 11014.706055 133.101089 44250.304688 135.079239 4074.523926 135.11647 37623.082031 143.085388 8045.203125 145.101196 29218.060547 147.116577 59930.898438 149.13208 26029.974609 157.100815 5723.586914 159.087341 19666.490234 159.116577 21351.445312 160.071457 725068.9375 161.132187 47167.945312 163.148102 22298.117188 169.100754 8741.862305 171.116394 7266.639648 173.132233 16192.833984 174.091675 6878.64502 175.148163 14664.318359 177.098038 365345.21875 177.113922 8326.855469 177.124435 6878.34375 177.127029 5235.09668 183.116287 9163.290039 185.132202 7299.90332 185.610825 4280.415527 187.111649 4861.879883 187.148315 15946.401367 189.163818 11329.364258 193.122437 7709.353516 195.138046 9159.333984 201.163589 20757.076172 203.141815 5569.29248 203.179596 8448.609375 207.137436 10751.567383 211.148056 18259.308594 213.162292 4947.345215 215.143845 4812.702148 215.179062 17954.300781 225.163803 9229.813477 229.158386 9266.125977 229.196152 6269.999023 235.168015 7289.316895 243.210648 5334.353516 247.168625 20277.425781 249.183517 6342.75 261.182983 22414.191406 275.201721 10143.643555 357.279144 41332.710938 372.576233 5297.381836 430.331787 117753.609375 476.336792 15165.771484 533.372253 8446.719727 551.379578 969144.9375 552.38324 8770.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016341774 PEPMASS=551.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O6/c1-16(4-7-24(35)36)19-5-6-20-25-21(9-12-29(19,20)3)28(2)11-8-18(14-17(28)15-23(25)34)32-22(26(37)38)10-13-39-33-27(30)31/h16-23,25,32,34H,4-15H2,1-3H3,(H,35,36)(H,37,38)(H4,30,31,33)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,28+,29-/m1/s1 INCHIAUX=JKNKNWIHYDZKJD-KNFYOLRLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341774 SCANS=107 61.261639 2834.817383 61.264431 8300.969727 67.054932 2821.668945 69.087723 2598.823486 72.044769 6398.708008 73.282257 2465.377686 76.051323 6893.663086 81.070389 4983.358887 86.384598 2863.210693 92.551247 14009.72168 93.070534 3817.847412 93.225616 2881.880371 95.086281 3849.589844 107.085617 5362.278809 109.101463 5195.748047 115.096092 2834.694336 118.050003 26791.140625 119.085808 5567.365234 121.101562 5014.923828 132.065521 4042.163574 133.101059 6856.637207 135.116394 5890.395508 144.080597 5900.6875 145.100296 3855.492188 145.905731 3236.209229 147.117249 7870.841309 160.071472 88813.851562 174.09082 22157.302734 176.02951 6658.678711 177.097977 26156.402344 180.610901 2851.262451 193.124588 3057.418701 197.278488 2766.952637 211.485641 2901.588379 215.180161 4063.934814 217.097961 3920.177246 225.049347 3047.913574 322.745331 3015.579102 357.280487 4472.258789 363.224884 4979.624512 364.229675 8266.588867 378.180267 4010.996338 412.323273 5100.626465 430.332275 11324.771484 533.363525 5702.299805 551.381287 142234.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016341775 PEPMASS=528.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 INCHIAUX=YONLLRSOPWDTIX-CCEQHBSDSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341775 SCANS=108 51.220482 11269.598633 55.055031 86833.023438 56.706299 49437.230469 56.84201 13245.238281 58.704121 77801.992188 58.70739 674991.375 62.39883 15314.389648 65.039413 14349.128906 67.051514 17412.769531 67.054962 230127.359375 69.070427 67684.1875 75.951767 14052.103516 79.05484 148062.5 81.070473 595838.0 83.049431 19313.183594 83.086029 236103.5 85.065392 89803.945312 91.054733 491765.625 92.552368 80576.734375 93.070328 510526.25 95.049767 18489.068359 95.079559 24198.941406 95.08593 764158.0 95.090874 10668.714844 95.092262 25932.744141 97.065033 22855.683594 97.101433 30776.941406 99.044579 109034.523438 101.060097 130558.789062 101.617973 15459.568359 105.070137 517627.0 107.085777 743308.75 107.091003 13456.688477 107.093193 20674.738281 109.065033 69093.945312 109.10141 726895.8125 111.080833 24043.896484 115.433769 17607.007812 117.069771 46374.929688 119.049271 339579.25 119.076759 16122.276367 119.085587 701042.9375 121.065369 14471.857422 121.092133 15971.388672 121.101219 678766.125 123.080467 50514.894531 123.116966 112457.921875 127.075394 66064.039062 131.08551 180239.578125 133.101059 730626.5625 133.109222 13067.40332 135.080292 61623.773438 135.116653 594241.3125 137.05954 7423751.5 137.081024 43674.308594 137.095245 52483.519531 137.132126 37011.511719 139.075119 37965.949219 141.090729 23566.621094 143.084732 97451.289062 145.090622 30970.449219 145.101074 314207.84375 147.080063 48677.339844 147.107376 20912.402344 147.116577 994642.3125 149.09613 85414.78125 149.132339 538022.6875 149.144379 26764.179688 151.112381 20723.341797 152.070663 49508.773438 153.090271 74624.5 153.643845 17115.019531 154.086029 1867687.125 155.085449 42982.964844 155.105881 28291.691406 157.100922 116298.554688 159.08017 22119.128906 159.116562 373734.71875 161.095947 44176.628906 161.118698 26649.615234 161.132263 643513.9375 163.111511 85519.257812 163.147827 308104.5 165.090591 44339.773438 167.106323 83755.976562 169.100769 133055.140625 171.116669 58207.394531 173.096451 30995.373047 173.13237 238104.015625 175.111618 91399.773438 175.147736 303833.0 177.090332 16385.298828 177.126923 107476.757812 177.163376 48076.734375 179.106277 44957.8125 181.121902 85206.046875 183.116592 98087.226562 185.132446 152273.1875 187.111542 47651.136719 187.147827 250204.109375 189.127441 68389.796875 189.163849 115478.328125 191.10643 30376.677734 191.142639 26596.373047 191.178955 17792.603516 192.101685 32743.445312 193.122375 189923.671875 195.119263 32263.355469 195.137268 172444.46875 196.125046 44079.425781 197.132858 77556.09375 199.148193 67419.671875 201.163666 330366.125 203.143188 91820.945312 203.179764 95851.203125 205.123199 19322.560547 207.137466 156515.546875 209.153656 64839.714844 211.147552 238239.90625 213.163391 42446.203125 215.143997 41169.757812 215.179062 406570.8125 217.158905 48623.476562 217.194626 86864.40625 219.137436 16765.34375 221.153137 182959.84375 225.163361 125159.234375 227.180099 42878.796875 229.158508 133159.21875 229.194565 103148.515625 233.153458 55046.820312 235.168945 93315.421875 239.179138 72042.023438 243.174026 75928.742188 243.210266 84193.851562 247.1689 358635.21875 249.184067 110120.328125 255.20842 25413.132812 257.188965 34932.800781 257.226532 31761.828125 261.184418 255932.125 263.200134 42410.894531 265.195038 18688.929688 273.183105 19588.738281 275.199646 167993.4375 289.216919 34530.460938 297.221985 19139.582031 301.21524 35982.828125 311.27359 58018.441406 321.256439 73727.296875 331.376862 17903.115234 339.269531 88957.765625 357.277893 614744.5625 374.304291 126123.90625 386.304382 56374.144531 392.314484 25439.898438 462.414307 20992.455078 510.357269 1053822.5 528.367554 12219416.0 528.532654 69165.242188 529.375122 22652.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016341776 PEPMASS=528.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(4-9-29(37)38)23-6-7-24-30-25(11-14-32(23,24)3)31(2)13-10-22(17-21(31)18-28(30)36)33-15-12-20-5-8-26(34)27(35)16-20/h5,8,16,19,21-25,28,30,33-36H,4,6-7,9-15,17-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,28-,30+,31+,32-/m1/s1 INCHIAUX=YONLLRSOPWDTIX-CCEQHBSDSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341776 SCANS=109 50.722881 23186.117188 52.808048 25969.890625 55.05508 54579.1875 55.094299 26241.955078 57.580158 26400.041016 58.02594 26302.035156 58.70425 46646.199219 58.707359 416775.90625 67.054787 134864.453125 67.444908 32205.060547 69.070488 79514.578125 78.935837 31798.689453 79.054649 123143.609375 79.589317 30455.171875 81.066162 31201.529297 81.070457 392100.25 83.049629 27498.427734 83.085953 99851.703125 91.049141 32780.230469 91.054672 511697.375 92.548653 140620.796875 92.555183 103545.695312 93.070328 349989.5625 95.085953 478479.03125 97.101471 33389.117188 99.044281 105156.65625 101.060028 61648.070312 105.070229 407167.09375 107.085777 522434.21875 109.06488 66860.8125 109.101433 539181.125 119.049477 455528.4375 119.077744 43638.117188 119.085663 486988.34375 121.065033 36327.925781 121.101334 421817.46875 123.116898 129090.421875 127.075577 46198.304688 131.085297 120892.703125 133.101105 510554.28125 135.079926 59356.496094 135.116638 478388.96875 137.05954 6111019.5 137.095367 41273.195312 139.074585 32867.699219 143.085327 52109.671875 145.100967 270827.15625 147.116623 696042.4375 149.132324 350125.3125 153.09079 33497.652344 153.351349 31888.044922 154.085983 1702395.5 155.08548 43705.429688 157.101028 35474.203125 159.116547 229558.734375 161.132172 457733.875 163.11113 72743.90625 163.148132 209554.8125 164.192749 34614.957031 165.09108 33889.488281 167.10701 39203.375 167.730606 31661.226562 169.101059 96037.9375 171.11586 51494.894531 173.132446 151762.171875 175.111771 66876.78125 175.147461 182433.734375 177.12706 81518.460938 181.121979 96709.28125 183.117218 51209.109375 185.132492 122823.585938 187.147171 184908.484375 189.163589 97988.898438 193.122177 103129.492188 194.835373 30266.947266 195.137634 108738.640625 196.126282 46344.316406 197.132339 83817.960938 199.14801 70818.5 201.163467 254901.09375 203.141678 38349.582031 203.179291 72625.382812 207.138596 78177.65625 209.154327 34562.957031 210.140076 35545.21875 211.147736 210165.40625 215.178802 246690.421875 217.195465 63272.316406 221.153641 164288.46875 223.169922 37135.1875 225.163422 169485.265625 227.179474 42174.113281 229.158173 107013.695312 229.194885 90426.226562 233.153732 36786.394531 235.168884 88693.085938 239.177658 39095.261719 243.17305 52963.910156 243.209763 44635.707031 247.168976 304442.46875 249.184769 107176.367188 261.185272 240434.40625 275.201111 141529.0625 311.272827 61560.570312 321.256195 61249.894531 339.26947 107450.929688 357.27774 557879.5625 357.554291 37026.253906 465.84256 35419.753906 528.368103 7572436.0 529.373962 56286.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016341777 PEPMASS=478.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-28(20,21)3)27(2)12-10-19(15-18(27)16-23(26)30)29-14-4-5-24(31)32/h17-23,26,29-30H,4-16H2,1-3H3,(H,31,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=WGBBAFYKLJXRFY-MJRCLWRNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341777 SCANS=110 51.148998 191828.234375 53.147362 99540.03125 53.150169 740616.0625 54.151138 16810.744141 55.052979 15395.547852 55.05508 109502.53125 60.125511 17431.419922 67.054993 299795.34375 69.034203 154385.65625 69.070633 83262.40625 71.049721 30506.949219 77.52198 15715.910156 79.054771 184644.5 80.412987 15054.767578 81.070457 749032.4375 81.074371 17964.552734 81.075333 31894.908203 83.049713 23265.105469 83.08606 239111.140625 85.065231 89018.664062 86.06057 588057.3125 87.04454 1022529.5 87.050049 30235.722656 91.05455 165913.703125 92.552994 94898.578125 93.070297 597337.125 93.075882 36799.464844 95.085938 903879.875 95.092278 25742.974609 97.065353 19435.525391 97.101341 49225.792969 99.044456 127351.054688 99.080887 24969.230469 101.06002 122144.703125 104.0709 2343570.75 105.070122 608066.375 105.076958 39052.246094 107.085793 861436.6875 107.093246 24331.0 109.065201 55186.839844 109.095451 14126.592773 109.101387 920194.5625 117.070084 67957.765625 119.085632 863640.9375 119.585861 32127.337891 121.064728 34896.933594 121.101257 817864.1875 121.110023 25072.980469 123.080452 99206.851562 123.116882 207162.34375 127.075562 96454.210938 129.069809 16865.390625 131.085419 193442.328125 131.094147 25614.873047 133.065125 25181.232422 133.092896 13604.695312 133.101074 877900.625 135.0802 76897.601562 135.106094 29296.638672 135.109161 17342.542969 135.116669 919696.1875 137.096024 59495.105469 137.132309 47971.0 139.075272 31166.160156 141.09082 25571.708984 142.086319 41495.066406 143.085541 74453.953125 145.101059 398417.0 147.080048 40940.257812 147.106934 16975.839844 147.116577 1058549.375 147.133957 20769.660156 149.096085 128728.195312 149.132355 774000.75 151.111801 29601.931641 153.091537 84574.648438 155.085632 68321.625 157.100784 127101.398438 159.080612 30722.974609 159.116684 489078.09375 161.096161 71386.085938 161.11853 34151.597656 161.132217 871870.625 163.111176 82919.789062 163.147705 440247.0 165.090958 32641.714844 165.127197 39399.398438 167.106461 118532.84375 169.101135 163454.015625 171.116165 126283.351562 173.096481 35247.414062 173.13208 326646.34375 175.111725 145301.78125 175.147888 405266.9375 177.091736 18380.226562 177.127014 179625.984375 177.163589 75060.4375 181.122467 119596.78125 183.116501 99514.351562 185.132401 197028.421875 187.111832 34054.429688 187.147812 322421.21875 189.12738 105813.757812 189.16333 187168.140625 189.17601 16065.423828 191.142944 30214.605469 193.121887 245993.359375 195.119751 31351.806641 195.137421 193698.375 196.124603 56439.308594 197.13237 99034.1875 199.147659 100511.203125 201.12738 42241.433594 201.163513 463547.25 203.142914 148620.484375 203.160019 20895.619141 203.163071 22911.777344 203.178696 138849.34375 205.159195 31930.238281 207.13765 182893.703125 209.133698 31051.089844 209.153687 73947.75 211.147751 329966.375 213.163483 46868.898438 215.143417 70307.585938 215.179047 524485.8125 217.158813 28584.666016 217.19455 98916.421875 219.137802 33809.390625 221.153091 301954.5 223.169098 33617.175781 225.163467 176428.234375 227.179169 42196.652344 229.158234 163170.046875 229.194397 185666.921875 233.153229 71650.671875 235.168594 171410.515625 239.180115 50644.667969 241.192307 27655.042969 243.174057 92729.507812 243.210495 107107.265625 247.168793 514447.1875 249.184647 112589.273438 253.19664 22766.880859 255.208328 29974.011719 256.218567 23494.34375 257.189728 32883.082031 257.226593 63107.320312 261.18457 287906.59375 263.199249 25776.388672 275.200317 211669.640625 283.20401 19813.113281 287.196167 21358.271484 289.215637 48199.015625 297.224182 23051.421875 301.216461 34976.738281 311.273071 78929.195312 315.23291 40551.382812 321.254913 103451.765625 339.26886 96559.875 357.277954 778675.0625 406.746704 16754.328125 442.332367 69184.46875 460.341248 3979488.25 469.331482 22831.455078 473.94574 22430.498047 478.209015 89701.789062 478.241608 77628.625 478.351898 14132907.0 478.493195 67110.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341778 PEPMASS=478.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-28(20,21)3)27(2)12-10-19(15-18(27)16-23(26)30)29-14-4-5-24(31)32/h17-23,26,29-30H,4-16H2,1-3H3,(H,31,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=WGBBAFYKLJXRFY-MJRCLWRNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341778 SCANS=111 50.087318 12371.0 51.148739 21817.740234 51.159859 13543.299805 53.039421 15861.222656 53.146011 18014.820312 53.147339 98828.203125 53.150181 715225.625 55.05505 136193.078125 57.07082 10280.09668 65.738838 10932.618164 67.051422 15513.027344 67.05497 294835.09375 67.799583 11362.195312 68.050201 29129.021484 69.03067 19060.121094 69.034187 246987.84375 69.070557 91379.640625 73.887589 13106.575195 77.039261 16824.875 79.054703 172053.375 81.07048 726720.0 81.075417 27978.853516 83.049713 41086.917969 83.08609 237101.03125 85.065247 128363.976562 86.06057 924019.4375 87.044563 1530289.75 91.054497 180994.484375 92.551773 84755.429688 93.064331 20697.287109 93.070358 575643.0 95.08596 919440.1875 95.092148 33676.644531 97.065224 24367.900391 97.101753 31130.871094 99.044327 110680.742188 101.060097 166682.078125 104.070908 2808876.25 105.063019 31107.517578 105.070122 624164.125 107.078293 22355.244141 107.080238 17149.476562 107.085762 924209.4375 107.093353 23717.095703 109.064819 67136.078125 109.101418 1009489.25 111.080307 17279.224609 111.11705 19118.009766 115.075363 18335.439453 117.070023 63926.285156 119.078773 16579.054688 119.085617 914948.5 119.094353 34612.242188 119.585548 32713.847656 121.065086 33280.582031 121.101242 847722.0 121.110161 23826.490234 123.080498 99886.515625 123.116791 226180.921875 123.125008 22615.855469 125.096367 18677.140625 127.075256 97152.21875 131.085342 247892.53125 133.092834 9427.982422 133.101059 956596.375 135.080032 88273.679688 135.106079 21295.556641 135.109222 16797.71875 135.116699 941466.25 135.127182 25683.097656 135.937302 14008.803711 137.096161 41241.785156 137.132523 59966.414062 139.075714 31074.242188 141.090775 32261.339844 143.085495 96950.007812 145.100998 435133.09375 147.081009 39692.671875 147.107162 17014.179688 147.116623 1342344.0 149.096466 112773.601562 149.132339 786829.625 151.075562 15557.480469 151.111526 38677.40625 153.091049 94051.195312 155.085526 51968.65625 155.106689 21320.396484 157.101105 138995.9375 159.106689 8565.912109 159.116669 461875.6875 160.124298 30586.431641 161.095932 63055.359375 161.112167 17896.607422 161.118347 30574.185547 161.132217 951111.1875 161.152756 16200.935547 163.111572 95698.296875 163.147766 505919.09375 165.091156 59951.40625 165.12706 32326.070312 167.106308 111725.914062 169.100815 157762.328125 170.107742 18466.576172 171.11615 99747.570312 173.095947 42893.511719 173.132172 301702.96875 175.111496 133063.15625 175.147842 435848.875 177.127136 149585.78125 177.163574 86895.320312 179.106293 69252.179688 180.852509 12732.460938 181.122482 126048.734375 183.116959 131644.640625 185.13237 187334.890625 187.111984 44995.742188 187.147873 364672.15625 187.164169 23403.335938 189.127655 111128.132812 189.163513 197110.640625 190.115891 14546.763672 191.106949 32516.0625 191.142899 41980.726562 191.179428 18457.648438 193.122131 296938.5 195.137756 187219.71875 196.125015 55424.699219 197.132507 83569.78125 199.147827 116746.960938 201.126862 23435.21875 201.163452 557438.1875 203.143021 79193.742188 203.17923 151817.375 205.121811 29649.804688 205.157806 23225.654297 207.137726 249896.734375 209.133682 25553.416016 209.153717 79377.890625 210.140198 44696.640625 211.147766 391928.9375 213.162857 73095.632812 215.143341 57762.492188 215.179077 623038.375 217.158646 51022.496094 217.194824 156793.078125 219.138367 26956.835938 221.15332 329084.09375 223.168762 76505.648438 225.163498 207352.421875 227.179031 56744.140625 229.158493 198554.734375 229.194321 154469.34375 231.172668 24696.964844 233.153275 100891.023438 235.168808 189867.734375 239.180435 68356.796875 241.194366 26656.763672 243.174606 110575.625 243.210434 135810.75 247.168915 583864.0625 249.18396 129964.75 251.180054 22378.132812 253.195908 17906.009766 255.210678 34280.53125 257.190002 43682.34375 257.226166 60854.121094 261.184326 497947.28125 263.201294 23057.044922 273.18515 20148.140625 275.199707 256131.59375 289.216431 49993.378906 301.216766 37844.3125 311.272919 132457.390625 315.23233 23308.310547 321.257141 166434.9375 339.268433 153960.203125 357.278107 1129802.875 392.610229 16229.106445 433.361115 17996.160156 460.340973 409337.28125 478.209778 79381.59375 478.241699 84698.125 478.351898 13691744.0 478.496796 82471.320312 479.353516 20476.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016341779 PEPMASS=486.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 INCHIAUX=ZDFFIACKKXHGQA-AOEXPMLKSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341779 SCANS=112 54.037991 1450029.625 54.040878 11263000.0 55.055069 685567.875 67.054893 947408.875 68.050117 598911.0625 69.070587 507580.25 79.054817 476843.09375 81.070503 2729103.25 83.050003 367948.46875 83.060982 5687374.0 83.086197 699198.375 85.065399 376699.875 89.522011 282545.15625 91.054878 716568.0 92.552254 1474853.75 93.070419 2390489.75 95.060783 43694504.0 95.085732 3375665.75 95.090843 387648.8125 101.060287 458894.15625 105.070183 2225371.5 107.085732 3093005.5 109.10144 4048087.5 110.071716 342470.25 112.08712 70168176.0 114.169708 276127.40625 119.085503 3009705.0 121.101273 2639575.0 121.589394 528478.75 123.116783 710722.6875 127.075211 299560.21875 129.972382 262912.6875 131.085526 723948.5625 133.100937 3502103.25 135.080597 383954.4375 135.116653 2685655.0 136.287338 281686.65625 145.100967 1958414.5 147.116638 4371098.0 149.095398 499148.46875 149.132294 2496000.75 153.091278 373209.5625 157.101593 507100.40625 159.116837 2133986.75 161.132126 3296954.0 163.111435 399902.0625 163.14801 1566334.0 167.106308 396528.21875 169.100952 380133.09375 173.095047 406135.96875 173.132645 860495.625 175.11142 520239.625 175.148056 1220534.5 177.127335 733487.8125 179.10733 319298.5 181.121246 358094.71875 182.74971 307494.5625 183.11647 450870.84375 185.132751 675572.25 187.148148 1075852.25 189.164032 484671.1875 193.122391 854326.0 195.137115 370541.53125 196.125412 385849.53125 199.148483 375396.0 201.163834 1775963.75 203.179825 405532.1875 205.122681 342551.78125 207.138931 479267.6875 211.148102 1517364.75 215.177826 1435920.875 217.194702 363424.875 221.153519 467858.125 225.163559 868436.5625 229.158615 663582.375 229.194763 620066.1875 235.168991 442663.53125 243.17337 460005.78125 243.209686 362517.96875 247.168411 1713858.125 249.183624 396955.15625 261.184052 1597199.125 273.182709 360247.75 275.198608 422869.53125 339.264709 411460.1875 357.278839 2036686.75 386.303467 637598.625 404.315094 483561.75 468.359589 2692252.0 486.221252 1408318.25 486.255768 898842.5625 486.368195 214342560.0 486.512634 1308008.75 487.374268 664185.9375 490.580933 340225.5625 514.457214 405430.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341780 PEPMASS=486.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47N3O3/c1-18(4-7-26(34)35)22-5-6-23-27-24(9-12-29(22,23)3)28(2)11-8-20(14-19(28)15-25(27)33)31-13-10-21-16-30-17-32-21/h16-20,22-25,27,31,33H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,19+,20?,22-,23+,24+,25-,27+,28+,29-/m1/s1 INCHIAUX=ZDFFIACKKXHGQA-AOEXPMLKSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341780 SCANS=113 52.039459 64514.125 53.424198 42491.128906 54.040821 1129341.5 55.054871 64520.289062 67.054787 143781.484375 68.050209 111509.375 70.065331 44904.699219 70.571907 48832.539062 78.640877 43582.621094 79.05484 139774.140625 81.07045 339415.96875 83.060966 738748.0 83.086067 104586.65625 85.065422 55025.753906 87.810783 47176.875 91.054871 67906.890625 92.551804 306366.375 93.070358 330637.5625 95.060822 3840376.0 95.065941 56404.941406 95.085823 404898.28125 99.044403 60036.105469 101.060272 62617.285156 102.87043 57850.183594 105.070229 368080.40625 107.085747 414735.40625 109.101372 464028.71875 112.087158 5839345.5 119.085762 430511.84375 121.101173 363524.40625 121.590233 86284.171875 123.116638 82801.8125 128.339325 46671.890625 131.085571 115745.546875 133.101242 480470.875 135.116608 327630.9375 143.08638 55824.367188 145.101578 185976.515625 147.11676 596356.125 149.09639 64709.734375 149.132248 307631.71875 153.090836 52089.433594 159.116653 204305.59375 161.132431 349640.34375 163.111359 59320.347656 163.147766 145649.40625 169.100922 72150.023438 171.117172 61625.796875 173.131851 105958.109375 175.111267 56308.621094 175.14888 138645.5 177.126755 67683.28125 185.132339 76224.726562 187.147659 140228.6875 189.163345 91061.820312 201.163727 121144.554688 211.148346 154598.53125 215.179321 157697.828125 229.159271 102084.8125 229.194275 62508.042969 231.625687 57088.90625 247.16954 165539.21875 249.18454 62449.578125 261.184418 104173.554688 275.200653 68665.773438 345.940125 56829.878906 357.278717 92061.40625 386.303741 302582.1875 468.289581 68787.554688 468.357941 1565892.5 468.406433 46885.039062 486.221924 189999.53125 486.255249 84226.789062 486.368378 21401598.0 486.513763 142857.34375 513.608521 56121.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016341781 PEPMASS=563.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-29(33)34-15-5-4-6-24(32)28(39)40/h18-25,27,36H,4-17,32H2,1-3H3,(H,37,38)(H,39,40)(H3,33,34,35)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1 INCHIAUX=FTHPWINUBKGUDP-JSKCXYEXSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341781 SCANS=114 55.054989 12043.025391 55.93074 7272.18457 60.056339 22226.253906 62.598209 21037.162109 62.601669 163530.9375 66.488937 6712.699707 67.054893 33779.140625 69.070503 16989.800781 70.065826 9988.287109 73.632187 7533.602539 74.325073 6928.749023 79.054619 11012.072266 81.070534 60181.03125 83.086151 20457.925781 84.081329 439067.5625 85.06543 52302.671875 86.097 115491.867188 91.054718 15503.591797 92.550217 38116.984375 93.070412 41546.589844 95.086113 70108.84375 95.393509 8907.526367 97.076309 11726.054688 99.092079 8462.140625 101.059952 9577.164062 102.091682 22651.140625 104.636162 7530.478027 105.070137 37964.386719 107.085876 68810.039062 108.101578 9890.954102 109.076012 14397.013672 109.10141 59824.890625 111.091797 29115.095703 112.075752 37488.8125 114.315643 7504.237305 119.085617 78872.054688 121.101311 63841.96875 123.080803 8968.371094 123.117073 13954.717773 126.102577 133466.140625 127.086433 22417.677734 128.11821 203088.359375 129.102219 34334.53125 130.086273 173560.234375 131.085693 17964.634766 133.101227 63665.347656 135.116684 64717.871094 136.087082 10436.087891 144.113022 1241405.5 145.101562 44215.417969 145.144867 36613.394531 145.282867 8429.927734 147.116806 104608.617188 149.096619 8251.126953 149.132477 38930.828125 154.097305 36896.105469 155.081726 17814.335938 159.116684 31580.980469 161.132431 56671.425781 163.148193 27733.835938 169.100998 12841.12207 172.107819 242818.84375 173.132477 24019.820312 175.112747 9155.739258 175.148193 19518.419922 187.148331 17772.996094 189.134262 308278.5625 189.16188 14794.957031 193.122589 10129.304688 195.138123 14611.152344 197.131256 8265.138672 199.148148 10054.84375 201.163818 30393.679688 203.143829 14443.548828 203.178864 13088.049805 207.137833 14142.141602 211.148438 24870.431641 215.179535 34835.21875 221.15387 11580.194336 225.164215 10132.225586 247.169525 19695.896484 261.18515 23849.105469 275.199646 9338.673828 319.779358 8613.603516 357.279205 47031.824219 460.378113 15313.196289 503.385498 14243.645508 519.428162 82154.804688 545.407166 11576.925781 546.388245 16030.866211 563.415955 2973375.25 564.425903 14239.119141 578.936279 10069.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016341782 PEPMASS=563.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-29(33)34-15-5-4-6-24(32)28(39)40/h18-25,27,36H,4-17,32H2,1-3H3,(H,37,38)(H,39,40)(H3,33,34,35)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1 INCHIAUX=FTHPWINUBKGUDP-JSKCXYEXSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341782 SCANS=115 50.215672 2557.822266 52.167789 2658.016602 57.769508 2686.573486 59.914982 2579.381836 60.05637 2795.504395 61.701889 2333.127441 62.49926 2312.713867 62.601479 13936.154297 63.820831 3207.928223 65.450729 2292.810791 67.054878 3277.791748 69.034126 3987.240234 69.758217 2374.14502 72.399803 3131.583008 81.07045 4169.723145 84.081284 24647.181641 85.580116 2723.819336 86.060593 12639.742188 86.096931 6601.541504 87.044388 4415.118652 89.95079 2726.800781 92.548813 8778.507812 92.555107 8316.939453 93.070351 7139.93457 95.085823 5081.290527 105.069839 4948.057129 109.101837 4311.254395 112.075897 3531.319092 114.053009 2634.958984 119.085678 6707.804688 121.101486 7386.219727 126.102592 7823.760254 127.086441 3577.383301 128.118225 9234.060547 129.102661 5420.431641 130.086105 10510.157227 133.101349 8561.862305 135.116821 6998.260742 143.381699 3394.902344 144.113052 86208.804688 147.116699 8255.950195 154.08609 15499.564453 159.11705 6215.350098 160.075394 6086.38916 161.132339 6330.596191 172.096039 75275.054688 172.108414 13169.902344 173.132294 2842.901855 174.091995 8660.50293 177.128387 3014.851562 189.121597 4460.899902 189.136215 7052.149414 201.165665 3904.602539 242.506561 2771.293457 247.170197 6500.375977 249.036133 3197.614258 347.095459 3737.571533 357.27832 6669.074219 485.37265 3756.14624 500.333832 8623.094727 504.103333 3282.216797 545.408752 4372.888184 563.413818 303889.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341783 PEPMASS=563.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-24(28(39)40)6-4-5-15-34-29(32)33/h18-25,27,35-36H,4-17H2,1-3H3,(H,37,38)(H,39,40)(H4,32,33,34)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1 INCHIAUX=TZZPUDWYRSVSMZ-JSKCXYEXSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341783 SCANS=116 55.054989 12043.025391 55.93074 7272.18457 60.056339 22226.253906 62.598209 21037.162109 62.601669 163530.9375 66.488937 6712.699707 67.054893 33779.140625 69.070503 16989.800781 70.065826 9988.287109 73.632187 7533.602539 74.325073 6928.749023 79.054619 11012.072266 81.070534 60181.03125 83.086151 20457.925781 84.081329 439067.5625 85.06543 52302.671875 86.097 115491.867188 91.054718 15503.591797 92.550217 38116.984375 93.070412 41546.589844 95.086113 70108.84375 95.393509 8907.526367 97.076309 11726.054688 99.092079 8462.140625 101.059952 9577.164062 102.091682 22651.140625 104.636162 7530.478027 105.070137 37964.386719 107.085876 68810.039062 108.101578 9890.954102 109.076012 14397.013672 109.10141 59824.890625 111.091797 29115.095703 112.075752 37488.8125 114.315643 7504.237305 119.085617 78872.054688 121.101311 63841.96875 123.080803 8968.371094 123.117073 13954.717773 126.102577 133466.140625 127.086433 22417.677734 128.11821 203088.359375 129.102219 34334.53125 130.086273 173560.234375 131.085693 17964.634766 133.101227 63665.347656 135.116684 64717.871094 136.087082 10436.087891 144.113022 1241405.5 145.101562 44215.417969 145.144867 36613.394531 145.282867 8429.927734 147.116806 104608.617188 149.096619 8251.126953 149.132477 38930.828125 154.097305 36896.105469 155.081726 17814.335938 159.116684 31580.980469 161.132431 56671.425781 163.148193 27733.835938 169.100998 12841.12207 172.107819 242818.84375 173.132477 24019.820312 175.112747 9155.739258 175.148193 19518.419922 187.148331 17772.996094 189.134262 308278.5625 189.16188 14794.957031 193.122589 10129.304688 195.138123 14611.152344 197.131256 8265.138672 199.148148 10054.84375 201.163818 30393.679688 203.143829 14443.548828 203.178864 13088.049805 207.137833 14142.141602 211.148438 24870.431641 215.179535 34835.21875 221.15387 11580.194336 225.164215 10132.225586 247.169525 19695.896484 261.18515 23849.105469 275.199646 9338.673828 319.779358 8613.603516 357.279205 47031.824219 460.378113 15313.196289 503.385498 14243.645508 519.428162 82154.804688 545.407166 11576.925781 546.388245 16030.866211 563.415955 2973375.25 564.425903 14239.119141 578.936279 10069.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016341784 PEPMASS=563.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O5/c1-18(7-10-26(37)38)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-20(16-19(30)17-25(27)36)35-24(28(39)40)6-4-5-15-34-29(32)33/h18-25,27,35-36H,4-17H2,1-3H3,(H,37,38)(H,39,40)(H4,32,33,34)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,30+,31-/m1/s1 INCHIAUX=TZZPUDWYRSVSMZ-JSKCXYEXSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341784 SCANS=117 50.215672 2557.822266 52.167789 2658.016602 57.769508 2686.573486 59.914982 2579.381836 60.05637 2795.504395 61.701889 2333.127441 62.49926 2312.713867 62.601479 13936.154297 63.820831 3207.928223 65.450729 2292.810791 67.054878 3277.791748 69.034126 3987.240234 69.758217 2374.14502 72.399803 3131.583008 81.07045 4169.723145 84.081284 24647.181641 85.580116 2723.819336 86.060593 12639.742188 86.096931 6601.541504 87.044388 4415.118652 89.95079 2726.800781 92.548813 8778.507812 92.555107 8316.939453 93.070351 7139.93457 95.085823 5081.290527 105.069839 4948.057129 109.101837 4311.254395 112.075897 3531.319092 114.053009 2634.958984 119.085678 6707.804688 121.101486 7386.219727 126.102592 7823.760254 127.086441 3577.383301 128.118225 9234.060547 129.102661 5420.431641 130.086105 10510.157227 133.101349 8561.862305 135.116821 6998.260742 143.381699 3394.902344 144.113052 86208.804688 147.116699 8255.950195 154.08609 15499.564453 159.11705 6215.350098 160.075394 6086.38916 161.132339 6330.596191 172.096039 75275.054688 172.108414 13169.902344 173.132294 2842.901855 174.091995 8660.50293 177.128387 3014.851562 189.121597 4460.899902 189.136215 7052.149414 201.165665 3904.602539 242.506561 2771.293457 247.170197 6500.375977 249.036133 3197.614258 347.095459 3737.571533 357.27832 6669.074219 485.37265 3756.14624 500.333832 8623.094727 504.103333 3282.216797 545.408752 4372.888184 563.413818 303889.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341785 PEPMASS=506.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO6/c1-16(4-7-25(33)34)20-5-6-21-26-22(9-11-29(20,21)3)28(2)10-8-18(12-17(28)13-24(26)32)30-15-19(31)14-23(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=JQJOQHRUIAWJBL-RVYAWSIVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341785 SCANS=118 50.567581 2708.344238 53.32127 2548.912109 54.25721 3535.010986 54.25943 14630.328125 55.055061 5090.508301 56.25766 4038.603516 56.260639 33995.152344 63.799568 2948.937744 67.055038 16482.3125 67.058006 2684.932861 68.050194 17819.263672 69.070427 4944.148926 78.097351 2681.766846 79.054733 9198.234375 81.070396 38429.992188 83.086067 16524.574219 85.065063 4649.864258 85.819443 2792.832764 86.055321 6373.951172 86.060547 116308.492188 88.475616 2897.762939 91.054718 7426.136719 92.55085 21686.492188 93.070297 29628.386719 95.080307 4143.075195 95.085892 43190.972656 96.758812 2793.081543 99.044289 5391.966309 101.060181 7411.091797 105.069939 42849.640625 107.085716 51875.851562 109.065758 3310.493164 109.101372 45334.199219 114.055496 5457.162598 116.997627 2681.539551 117.06942 4741.066895 119.08548 44698.109375 120.782402 2670.401367 121.10125 41098.082031 123.116997 8937.887695 124.617241 2976.813477 130.049988 4446.333984 131.085251 9385.979492 132.065384 394442.34375 133.100983 55265.824219 135.08078 3890.992676 135.116577 52847.984375 144.080032 5626.535156 145.100906 20002.75 147.116638 54138.4375 149.095978 5570.853027 149.132263 42966.835938 151.110733 3309.068604 153.090851 6434.568359 157.101044 10292.87793 159.11676 17143.539062 161.119324 2838.522949 161.13208 42451.859375 163.147278 23762.167969 167.106232 5116.164551 169.101105 10742.405273 170.080704 6213.28418 171.117081 4357.835938 173.132309 16766.550781 174.091644 3181.079834 175.111618 8063.765625 175.147888 14736.515625 177.127258 8880.295898 177.164032 3112.945068 179.104584 3214.524658 181.122101 5549.923828 183.116974 7731.734375 185.132751 12328.575195 187.148453 15353.277344 189.127319 4508.789062 189.163986 8146.790039 193.122253 11657.639648 195.138229 11578.535156 197.132645 3447.987305 199.147812 4158.816895 201.163055 26098.544922 203.143188 5496.29541 203.179199 6590.324219 207.092712 3033.272461 207.138199 6462.545898 209.153549 3756.81958 211.147919 21500.376953 213.163452 5521.744141 214.157272 3130.170166 215.178864 35469.820312 217.194855 6188.151367 221.153214 17324.460938 223.167755 3761.213623 225.164246 7943.930176 229.159012 8941.609375 229.194992 10699.308594 233.152664 4261.234375 235.169647 11633.84668 243.173401 4659.147949 243.210083 5506.004395 247.168335 28412.728516 249.184387 9409.540039 257.226379 3798.105713 261.184418 19508.669922 275.200409 13544.961914 301.213959 3762.102295 311.274414 5348.602539 321.258575 9225.731445 335.84668 3657.849854 339.269196 4322.161621 357.277771 56515.335938 372.761871 3153.924805 442.331848 7531.82959 449.562469 3641.529541 470.326996 16512.056641 488.336182 262358.0 506.346741 637560.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341786 PEPMASS=506.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO6/c1-16(4-7-25(33)34)20-5-6-21-26-22(9-11-29(20,21)3)28(2)10-8-18(12-17(28)13-24(26)32)30-15-19(31)14-23(30)27(35)36/h16-24,26,31-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18?,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=JQJOQHRUIAWJBL-RVYAWSIVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341786 SCANS=119 52.327351 169801.65625 53.237099 188122.734375 54.25919 174493.703125 55.054901 472825.6875 56.25769 270554.90625 56.260639 2880279.25 62.052731 187697.9375 67.054947 1221278.125 68.050171 2588906.25 69.070541 351679.53125 79.05468 626733.6875 80.168381 222737.890625 81.070442 2691565.5 83.086082 1137884.125 85.065178 488194.5 86.060577 15006807.0 91.054588 761350.9375 92.549782 1079512.125 93.070328 2135306.5 95.049179 214230.765625 95.08033 297110.15625 95.085983 3771200.75 99.044113 435195.90625 101.059998 598076.8125 105.070221 2437223.0 107.085762 4097788.25 109.094398 261304.4375 109.101486 4034433.0 114.055344 744157.125 117.070427 256526.734375 118.469879 201810.21875 119.078423 123001.328125 119.085602 4561858.5 121.101242 3815310.25 123.080627 539289.0 123.116898 772851.3125 127.075439 329905.03125 131.08548 1240435.375 132.06543 45341496.0 133.101105 4327111.0 135.0802 342537.71875 135.116653 3864756.5 137.096542 350234.46875 139.075165 198131.03125 143.085281 420947.25 145.100861 1832674.125 147.080246 217918.625 147.116684 5367361.0 149.096985 249297.6875 149.13237 3585604.75 153.091614 400562.8125 155.085678 263086.1875 157.100662 620565.75 159.116653 2379493.0 161.132126 4195960.0 163.111526 373484.75 163.147873 2402112.0 167.106613 522296.75 169.100662 781652.5625 170.080093 214683.828125 171.116714 392579.5625 173.132156 1581838.125 175.111649 557516.25 175.147812 2049761.625 177.127151 638773.25 177.163651 560627.3125 179.106873 316960.40625 181.122116 890326.625 183.116653 613971.3125 185.132156 933791.1875 187.14798 1684216.375 189.12645 301284.3125 189.163513 1310299.875 193.12233 1705719.75 195.13768 687581.25 196.124146 365699.9375 197.132492 380060.25 199.1483 623945.8125 201.163437 2536381.75 203.14325 783193.8125 203.179352 840046.9375 205.158524 273987.1875 207.13826 1056848.75 209.152969 308146.4375 211.147888 1972331.0 213.164429 250976.625 215.1436 352410.125 215.179001 2974374.75 217.158508 247921.46875 217.194916 888774.3125 221.153412 1466934.25 223.168137 277356.0 225.162994 1163341.375 229.158356 853225.375 229.195297 767226.625 235.148148 284682.75 235.16716 1061155.625 239.180893 437157.78125 243.173889 633118.625 243.210281 641231.1875 247.16925 2698286.25 249.184494 682601.5625 257.189331 237993.546875 257.226776 460564.5625 261.184479 2676112.5 275.199158 1302710.5 289.217499 213766.625 301.124023 223549.359375 308.235413 206585.109375 311.271912 1004649.4375 321.257507 1273060.875 339.267303 1024452.5 357.278107 8906979.0 399.509277 256156.4375 426.768158 227185.671875 488.334564 1962900.875 501.571564 250702.34375 506.347046 54210460.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341787 PEPMASS=572.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1 INCHIAUX=JDDXFHITFIHDLW-LHHIVKMWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341787 SCANS=120 55.05497 48333.402344 57.656979 16391.21875 60.40942 14301.541992 63.595119 107303.382812 67.054993 105757.890625 67.966667 13767.621094 69.070442 26014.046875 79.05484 77263.0625 81.070503 228868.609375 83.085922 90281.460938 85.06517 43789.484375 91.054764 83374.242188 92.552948 131648.328125 93.070251 181011.46875 94.411041 17859.507812 95.085953 288731.03125 99.037483 16163.205078 99.044296 30151.630859 101.059761 29575.337891 105.070091 239794.828125 105.876984 21224.619141 106.6464 17546.457031 107.049454 90960.117188 107.085777 270653.03125 109.101517 360731.46875 111.037956 15592.071289 111.044189 105314.414062 117.069878 16433.669922 119.085632 301738.5625 121.101242 320765.53125 123.080727 29865.935547 123.116798 65298.398438 127.074913 28888.230469 131.085358 87915.828125 133.101105 313486.09375 134.060043 23095.75 135.044022 427536.6875 135.0802 20749.841797 135.116669 316547.8125 137.059937 27013.546875 137.095322 23723.107422 137.132202 21618.867188 139.038742 658643.9375 143.085342 39493.371094 145.101074 184814.375 147.080048 18232.271484 147.116608 413116.6875 149.096207 37269.214844 149.13237 268607.46875 152.070404 1472311.5 153.091293 37800.925781 157.100693 31337.589844 159.116913 152981.4375 161.095947 23521.021484 161.132248 335377.0625 163.038635 165728.703125 163.112549 29329.732422 163.14801 145189.984375 167.106476 43600.589844 169.100998 65770.320312 171.116989 43872.199219 173.132568 104653.71875 175.111786 46642.699219 175.147873 172441.4375 177.126175 41204.917969 177.163544 42696.558594 179.105988 32797.371094 181.049225 1053514.25 181.122345 74394.46875 183.116364 48146.34375 185.133026 49996.269531 187.148117 108447.257812 189.164032 64142.253906 193.121643 102518.617188 195.137009 83202.929688 196.125046 26515.037109 197.13269 30600.302734 198.061081 40276.542969 198.07579 2314712.0 199.14888 45138.332031 201.163666 228855.09375 203.179443 46797.335938 207.137466 92589.828125 209.15213 35349.195312 211.147446 148740.734375 215.143265 22609.923828 215.179321 222342.46875 217.194168 47877.5 221.153488 121307.554688 223.169052 29449.308594 225.16394 73932.023438 229.158569 63178.582031 229.194794 74354.304688 231.175903 24506.210938 233.153336 40963.269531 235.16951 81890.0625 239.18013 26570.0 241.197159 24062.310547 243.174271 41386.425781 243.210709 64445.332031 247.169418 181296.8125 249.183823 47758.125 257.227264 18455.398438 261.184204 197591.921875 263.201172 20698.978516 273.378296 18764.638672 275.200195 119653.664062 287.205475 19328.84375 311.273468 70777.859375 321.257111 86760.140625 339.267487 89813.5 357.278107 725941.5 363.740234 18643.755859 554.348267 74310.695312 572.357178 1961098.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341788 PEPMASS=572.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1 INCHIAUX=JDDXFHITFIHDLW-LHHIVKMWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341788 SCANS=121 53.039619 4085.202637 55.05505 29979.876953 58.196541 3566.140625 61.593929 33764.25 63.591492 7693.864746 63.595089 81261.664062 63.631802 4586.35791 65.039162 8050.291016 65.651093 3877.056641 67.054993 76957.117188 67.207863 3726.607666 69.070663 27899.066406 72.561867 4779.180176 74.538528 4283.446777 79.054817 62517.667969 81.07045 217310.234375 83.04969 6872.543457 83.086082 69934.296875 85.065376 29428.222656 86.354202 3903.734863 91.054512 65348.695312 92.552132 32010.292969 93.064323 8566.192383 93.07029 176136.75 95.04966 6404.881348 95.085907 276765.34375 95.090927 3013.38623 95.092308 7501.901855 97.064888 10548.535156 97.101227 11214.360352 99.044289 34100.339844 101.059853 40928.480469 105.063004 9583.642578 105.070137 203873.484375 106.065033 5112.421387 107.04937 38607.734375 107.085716 283656.21875 107.09333 6956.905273 109.064789 20199.685547 109.101357 235487.75 109.109009 9883.634766 111.044228 59107.070312 115.075867 5221.000488 117.070229 25579.146484 119.04921 10515.774414 119.085571 270835.96875 119.094353 6536.380371 121.101212 235089.359375 121.110298 6645.04248 123.080559 25049.775391 123.116791 54476.804688 123.891869 5252.123535 125.059753 5802.672363 125.095657 5415.955078 127.074997 25100.236328 129.069916 11862.395508 131.085297 76127.234375 133.101074 268450.46875 134.059662 13234.667969 135.033112 6026.858398 135.043854 226635.3125 135.054459 5653.953613 135.080002 24036.607422 135.106201 6836.053223 135.116638 276807.34375 137.059479 12785.18457 137.095825 17351.492188 137.132202 11425.764648 139.038742 367977.71875 139.049728 11250.945312 139.0746 8476.160156 141.090775 8978.578125 143.085266 31930.173828 144.093018 5634.04248 145.089325 5001.953613 145.100922 146569.59375 146.110092 5150.853516 147.080185 10817.705078 147.116577 334230.25 149.096252 35897.769531 149.123123 6134.372559 149.132294 230735.8125 151.111954 5430.945312 152.070374 925202.25 153.090805 33526.992188 155.085312 22169.507812 157.100891 37407.609375 159.116592 150679.796875 160.124573 6976.289062 161.095612 23000.632812 161.132202 237609.203125 163.038651 88383.203125 163.111557 25605.263672 163.147827 124113.734375 165.091064 14684.438477 165.127075 7263.888672 167.10614 33799.65625 169.101151 44386.585938 170.107941 5505.614258 171.116272 37825.707031 173.0961 6835.572754 173.132217 93562.828125 173.15564 5528.153809 174.140991 5430.762207 175.11142 31375.648438 175.147903 127317.75 177.127075 44601.644531 177.163177 33726.261719 179.106369 12185.508789 181.049179 675447.625 181.101608 4171.689453 181.107727 5112.177734 181.121765 41751.636719 182.109756 4970.513184 183.116592 48035.589844 185.132065 59235.5 187.112015 12441.335938 187.147873 99961.4375 189.127167 23741.431641 189.163559 63019.546875 191.106049 9416.204102 191.141861 10783.137695 193.122055 62237.082031 195.11937 9824.770508 195.137634 67104.9375 196.124573 16619.384766 197.132568 27704.681641 198.061798 26947.167969 198.075775 1333692.75 199.148041 29686.964844 201.126556 5564.51709 201.163284 139415.421875 203.142853 28378.548828 203.179276 47007.035156 205.122665 6671.97998 205.15831 7258.753906 207.137405 45491.378906 209.133606 8559.782227 209.153427 21758.785156 210.140228 9643.741211 211.147751 106346.335938 213.163391 20272.626953 215.143188 13517.950195 215.179031 168331.0625 217.158722 13073.912109 217.194565 43808.199219 219.13797 9973.851562 221.153107 109831.625 223.148499 6358.408203 223.168793 11731.035156 225.163361 50638.042969 227.179321 10350.279297 229.158401 45338.304688 229.194168 51537.429688 231.174194 5894.161621 233.153183 20596.033203 235.168457 43066.300781 237.162918 5894.533203 239.178406 21555.134766 241.194641 6073.375977 243.174088 21706.179688 243.210114 40387.53125 245.19165 5806.728027 247.169006 137637.640625 247.193344 9421.990234 249.184814 33185.089844 251.181625 5567.791016 255.210983 10531.058594 257.189667 15701.84082 257.226532 15003.710938 261.184418 95850.523438 263.20108 13166.772461 265.19516 12211.928711 273.183685 5619.102051 275.200348 79270.796875 289.215454 10933.223633 297.221222 9623.379883 301.215759 17100.285156 311.239624 6234.262207 311.271515 22352.234375 315.228241 6810.661621 321.257355 53561.765625 339.267944 35845.625 350.897827 5164.094238 357.278076 392848.53125 357.325134 5949.779297 374.30481 5696.870117 508.341095 38428.078125 526.350769 20337.386719 536.33905 13113.695312 554.346802 613859.1875 555.357239 6878.808594 572.175049 10113.791016 572.357056 1489059.875 573.363281 14157.870117 574.557861 5202.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016341789 PEPMASS=594.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO7/c1-18(4-9-29(38)39)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(16-20(32)17-28(30)37)34-25(31(40)41)14-19-5-8-26(35)27(36)15-19/h5,8,15,18,20-25,28,30,34-37H,4,6-7,9-14,16-17H2,1-3H3,(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25?,28-,30+,32+,33-/m1/s1 INCHIAUX=JDDXFHITFIHDLW-LHHIVKMWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341789 SCANS=122 51.801281 2324.734619 52.830391 2373.395996 54.259972 2372.862793 64.594551 2739.240479 66.034416 5916.186035 66.037621 11056.319336 67.054787 3357.312988 73.755203 2624.856934 74.060547 8454.931641 74.641403 2646.655518 81.070343 6023.312988 92.55043 13261.606445 93.070587 7251.937988 95.085838 10715.663086 102.05542 31300.162109 105.070137 9375.039062 107.085762 10945.641602 109.101639 15457.092773 109.769302 2726.255127 119.085487 10055.600586 120.065643 18843.796875 121.101303 6488.716309 131.085449 5571.527344 133.100876 7907.239258 135.116898 10430.893555 145.101532 3942.649902 147.116699 10715.111328 149.132736 7182.038574 159.116409 7379.942871 160.077621 2992.388184 161.132172 12317.030273 163.147812 6490.121582 171.912567 3883.776611 174.091873 6398.81543 175.148361 5385.927734 181.122009 3553.982178 189.165054 4777.809082 195.137375 4491.943848 201.16333 3084.89209 220.05867 12139.118164 220.081436 58670.886719 243.209045 3746.064453 247.168793 7145.65918 261.184601 5494.975098 357.280029 24378.029297 381.956787 3723.932617 385.474915 4269.103516 397.272095 6801.390137 414.298248 21364.554688 495.195129 3612.523682 576.354675 6635.682617 594.340637 277858.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016341790 PEPMASS=506.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=IYGOMAQUSBVFQP-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341790 SCANS=123 50.318321 3083.062988 53.039299 2975.614014 53.656288 2870.60498 54.26358 4269.27002 55.055111 22373.416016 56.261799 5052.376953 56.264721 45621.464844 57.419239 2948.700195 67.054962 53028.414062 67.750931 2994.512451 69.070557 15732.699219 79.054878 28042.386719 81.070457 129620.007812 81.074303 2294.035889 81.075409 4265.254395 83.049667 7482.17041 83.086098 43939.894531 85.06543 16671.505859 86.060623 6193.070801 86.096962 520352.4375 86.101089 6769.513184 91.054626 33927.191406 92.548553 13923.697266 92.555061 11227.326172 93.064537 3958.58252 93.070381 95208.632812 95.049362 4738.230469 95.085953 161519.234375 95.092163 5157.412109 97.101288 8851.643555 99.04425 20845.626953 101.060028 27348.796875 105.070183 112366.40625 107.085777 160183.640625 109.064957 10846.551758 109.101433 176296.609375 111.080727 4599.672852 115.07518 6489.290039 117.070282 5593.668457 119.076736 4415.257324 119.085617 156647.46875 121.065231 5552.534668 121.101303 146893.671875 121.110191 5161.806152 123.080704 16449.572266 123.11689 31408.320312 127.075256 16146.478516 129.069687 5270.908691 131.085785 40477.296875 131.095306 5421.603027 132.065567 23656.738281 132.101807 744770.6875 133.101013 153821.375 135.080292 8205.391602 135.116669 159853.4375 137.096222 9507.612305 137.132675 11559.493164 139.074875 4339.078125 141.090302 7803.379883 143.085129 14434.800781 145.100937 89291.070312 147.080124 5616.593262 147.10762 2819.688965 147.116638 221586.09375 149.096039 22749.330078 149.132355 137392.34375 151.111679 7026.874023 153.090973 18921.998047 155.085281 11111.166992 156.093079 4812.797852 157.101349 21695.333984 159.116531 89465.789062 161.095673 6537.394531 161.132278 153692.21875 163.11145 19110.289062 163.147827 79425.820312 165.09079 9000.045898 165.718246 3590.049072 167.106674 19339.541016 169.100723 29432.666016 171.116333 24705.259766 173.096283 7989.170898 173.132095 42205.832031 174.140793 4389.897461 175.111649 25247.810547 175.147858 89405.304688 177.091278 6787.191895 177.127197 29812.59375 177.163071 21389.300781 179.10643 13939.458008 181.122086 30141.390625 182.108231 4944.129883 183.116547 26292.335938 185.132599 27453.880859 187.113342 8235.305664 187.147964 66557.632812 189.127716 13820.31543 189.163635 39511.359375 191.106766 8210.375977 191.14299 8992.041992 193.12207 47645.363281 195.137741 44822.601562 196.124786 10506.0 197.13298 12483.367188 199.147751 19211.648438 201.126602 7985.949707 201.163422 92461.351562 203.143051 24605.84375 203.178619 29708.445312 205.122635 9062.605469 205.159012 4889.837402 207.137695 39419.707031 209.133911 6385.88623 209.153595 9421.185547 210.140991 7071.850586 211.147614 67034.179688 213.163651 12131.770508 215.143463 9932.893555 215.179169 114963.132812 217.158661 6623.211914 217.194473 30810.785156 221.153107 60206.324219 223.169464 14235.750977 225.163055 41855.550781 227.178818 7734.472656 229.158722 32459.806641 229.194397 35539.570312 231.174911 7490.058105 233.153687 14868.674805 235.168884 34823.265625 239.17952 15214.464844 241.194534 6672.858887 243.173706 24227.546875 243.210144 22765.347656 247.168762 110227.96875 249.185059 27794.644531 255.210495 8832.585938 256.221527 4407.633789 257.189728 7759.083008 257.226227 12618.27832 261.184509 106931.953125 263.200226 6137.37207 265.194916 7249.308594 275.199799 50789.359375 289.216003 8268.419922 301.215546 10943.489258 311.272552 40571.761719 321.256592 43593.167969 339.2677 45470.660156 357.278229 418917.875 410.440399 3677.49707 410.588226 4180.475098 460.374023 4108.683594 488.377563 49630.015625 506.384064 862706.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341791 PEPMASS=506.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=IYGOMAQUSBVFQP-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341791 SCANS=124 53.79343 2242.516846 54.25383 4587.772461 54.263439 6538.681641 55.05508 2922.322266 56.26469 9908.806641 60.34927 2338.244141 63.654591 2374.848389 67.054787 11735.710938 68.265968 3238.444824 68.965347 2363.149902 69.070602 3842.634766 74.194992 2802.10498 79.054733 6281.611328 79.699921 2657.762695 81.070457 33429.320312 83.085983 10647.606445 85.065109 3313.444092 86.091713 4901.253906 86.096977 95550.046875 91.054771 8644.297852 92.472923 2932.1875 92.54837 4828.154785 92.55439 8465.185547 93.070419 28412.474609 95.085953 42052.605469 99.044487 5729.745605 101.060402 3818.143311 104.130707 2631.325195 105.070183 70459.507812 106.588768 2598.570801 107.085678 43732.550781 109.101418 40771.347656 119.085564 42671.613281 121.101242 37541.152344 123.080406 4424.936523 123.116814 6693.791992 127.074806 3205.437744 131.085663 9410.014648 132.065567 3547.642578 132.101822 142905.25 133.101212 40900.160156 135.116608 34876.640625 137.132278 4560.658203 143.085907 4302.013184 145.020676 3292.230713 145.101227 15686.4375 147.11676 54846.914062 149.096008 5592.782715 149.132278 34357.0625 157.101242 3820.161621 159.116592 22902.496094 161.132339 37429.160156 163.111938 5265.419922 163.147507 17406.269531 167.107208 5847.365723 168.448257 2898.238525 169.101074 6299.15625 171.115601 5624.050293 173.13208 15326.933594 175.111862 5966.309082 175.148666 16555.587891 177.126862 5038.943848 177.163635 4157.85498 181.121552 5320.79541 183.116638 5317.776855 185.132812 7378.344727 187.147049 17301.595703 189.163681 8097.901367 193.122635 9303.494141 195.138199 10138.785156 199.148254 5114.484375 201.16304 21855.873047 203.179443 7034.155762 207.137695 7764.310547 210.126877 15714.435547 211.148514 12663.353516 213.165527 3861.487305 215.140305 3032.563965 215.179565 27859.265625 217.194626 10371.453125 221.153687 12126.796875 225.164978 4225.97998 229.158524 7723.427734 229.194931 8428.619141 233.152222 2981.22876 235.16983 6394.59668 239.179688 3904.384277 243.174194 3710.776123 243.21138 4289.361328 247.168777 26364.996094 249.186081 5747.604004 250.080261 3597.941895 253.170425 19451.742188 261.184418 15629.4375 275.200409 15627.22168 297.62915 3584.956055 311.273743 7217.67041 321.256561 7241.196777 325.360504 3148.995117 339.267487 6379.208984 357.278168 72724.273438 442.367981 10233.814453 460.378723 4722.165039 462.290192 12112.90625 488.28775 100103.984375 488.373474 134931.984375 506.384155 173440.609375 530.51532 3552.170654 END IONS BEGIN IONS TITLE=CCMSLIB00016341792 PEPMASS=528.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-20-10-12-29(4)19(15-20)16-25(32)27-22-8-7-21(18(3)6-9-26(33)34)30(22,5)13-11-23(27)29/h17-25,27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=IYGOMAQUSBVFQP-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341792 SCANS=125 51.220482 11269.598633 55.055031 86833.023438 56.706299 49437.230469 56.84201 13245.238281 58.704121 77801.992188 58.70739 674991.375 62.39883 15314.389648 65.039413 14349.128906 67.051514 17412.769531 67.054962 230127.359375 69.070427 67684.1875 75.951767 14052.103516 79.05484 148062.5 81.070473 595838.0 83.049431 19313.183594 83.086029 236103.5 85.065392 89803.945312 91.054733 491765.625 92.552368 80576.734375 93.070328 510526.25 95.049767 18489.068359 95.079559 24198.941406 95.08593 764158.0 95.090874 10668.714844 95.092262 25932.744141 97.065033 22855.683594 97.101433 30776.941406 99.044579 109034.523438 101.060097 130558.789062 101.617973 15459.568359 105.070137 517627.0 107.085777 743308.75 107.091003 13456.688477 107.093193 20674.738281 109.065033 69093.945312 109.10141 726895.8125 111.080833 24043.896484 115.433769 17607.007812 117.069771 46374.929688 119.049271 339579.25 119.076759 16122.276367 119.085587 701042.9375 121.065369 14471.857422 121.092133 15971.388672 121.101219 678766.125 123.080467 50514.894531 123.116966 112457.921875 127.075394 66064.039062 131.08551 180239.578125 133.101059 730626.5625 133.109222 13067.40332 135.080292 61623.773438 135.116653 594241.3125 137.05954 7423751.5 137.081024 43674.308594 137.095245 52483.519531 137.132126 37011.511719 139.075119 37965.949219 141.090729 23566.621094 143.084732 97451.289062 145.090622 30970.449219 145.101074 314207.84375 147.080063 48677.339844 147.107376 20912.402344 147.116577 994642.3125 149.09613 85414.78125 149.132339 538022.6875 149.144379 26764.179688 151.112381 20723.341797 152.070663 49508.773438 153.090271 74624.5 153.643845 17115.019531 154.086029 1867687.125 155.085449 42982.964844 155.105881 28291.691406 157.100922 116298.554688 159.08017 22119.128906 159.116562 373734.71875 161.095947 44176.628906 161.118698 26649.615234 161.132263 643513.9375 163.111511 85519.257812 163.147827 308104.5 165.090591 44339.773438 167.106323 83755.976562 169.100769 133055.140625 171.116669 58207.394531 173.096451 30995.373047 173.13237 238104.015625 175.111618 91399.773438 175.147736 303833.0 177.090332 16385.298828 177.126923 107476.757812 177.163376 48076.734375 179.106277 44957.8125 181.121902 85206.046875 183.116592 98087.226562 185.132446 152273.1875 187.111542 47651.136719 187.147827 250204.109375 189.127441 68389.796875 189.163849 115478.328125 191.10643 30376.677734 191.142639 26596.373047 191.178955 17792.603516 192.101685 32743.445312 193.122375 189923.671875 195.119263 32263.355469 195.137268 172444.46875 196.125046 44079.425781 197.132858 77556.09375 199.148193 67419.671875 201.163666 330366.125 203.143188 91820.945312 203.179764 95851.203125 205.123199 19322.560547 207.137466 156515.546875 209.153656 64839.714844 211.147552 238239.90625 213.163391 42446.203125 215.143997 41169.757812 215.179062 406570.8125 217.158905 48623.476562 217.194626 86864.40625 219.137436 16765.34375 221.153137 182959.84375 225.163361 125159.234375 227.180099 42878.796875 229.158508 133159.21875 229.194565 103148.515625 233.153458 55046.820312 235.168945 93315.421875 239.179138 72042.023438 243.174026 75928.742188 243.210266 84193.851562 247.1689 358635.21875 249.184067 110120.328125 255.20842 25413.132812 257.188965 34932.800781 257.226532 31761.828125 261.184418 255932.125 263.200134 42410.894531 265.195038 18688.929688 273.183105 19588.738281 275.199646 167993.4375 289.216919 34530.460938 297.221985 19139.582031 301.21524 35982.828125 311.27359 58018.441406 321.256439 73727.296875 331.376862 17903.115234 339.269531 88957.765625 357.277893 614744.5625 374.304291 126123.90625 386.304382 56374.144531 392.314484 25439.898438 462.414307 20992.455078 510.357269 1053822.5 528.367554 12219416.0 528.532654 69165.242188 529.375122 22652.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016341793 PEPMASS=514.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=AHDQFTRXEYBQBG-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341793 SCANS=126 55.145061 2638.444092 58.348888 2434.538086 64.265999 3315.539062 69.598282 2469.206787 81.070168 4395.539062 89.816681 2261.779053 92.553383 11247.133789 94.510529 2333.647217 95.085602 4424.589844 101.77108 2956.532959 105.070213 7858.732422 107.085762 4514.018555 109.101311 6091.645508 110.579437 3134.47583 119.08532 6082.537598 121.101433 3226.377197 124.075851 18263.566406 133.101059 4076.136719 135.116135 4064.196533 140.026398 4070.178467 140.037384 81264.28125 145.101288 4215.395508 147.115723 7412.897949 149.132065 5464.61377 159.116776 6029.149414 161.132355 8023.96875 185.131104 2860.133789 211.148727 3572.789795 217.74707 2563.080322 221.152512 4369.285645 261.184845 4232.681641 344.469604 2813.363525 355.26181 11662.969727 357.277863 12634.532227 454.606659 3342.38623 460.28595 8068.664551 467.500458 2986.294189 473.320587 5369.943848 478.298767 15967.304688 496.307526 54429.878906 514.320679 8396.102539 522.15625 2952.547607 END IONS BEGIN IONS TITLE=CCMSLIB00016341794 PEPMASS=514.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=AHDQFTRXEYBQBG-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341794 SCANS=127 51.11499 2191.929932 51.14275 6668.32373 53.144081 10029.736328 54.58408 2103.729736 55.145119 5530.040527 58.065941 2650.83252 58.40337 2529.21875 67.054863 7157.531738 79.054703 2609.674561 81.070396 14403.832031 83.086029 4179.292969 84.758492 3042.078857 91.054626 2557.969482 92.548378 4539.29248 92.554741 9164.975586 93.07029 15980.816406 95.085907 17547.560547 96.088638 2761.133789 105.070229 15433.262695 107.085609 17033.462891 109.101303 24536.285156 116.400452 2903.421631 119.085617 15306.994141 120.082176 3183.798828 121.064873 6759.836426 121.101212 18272.015625 122.026848 3323.683594 122.06855 3715.020996 123.116531 5072.508789 124.952629 2792.288574 129.998932 3191.73584 131.085648 5155.557129 133.100922 17848.115234 135.116714 14780.617188 135.732239 3022.104736 138.082962 4505.258301 140.037338 270473.34375 140.048752 5481.97998 143.085419 6571.720703 145.101105 9756.253906 147.116409 18497.160156 149.132492 17555.837891 157.100815 7903.624512 159.116364 11159.460938 161.132339 18583.089844 163.147095 4194.015137 168.794327 3215.534668 169.100769 9686.472656 171.116531 3655.397949 173.132111 8191.163086 175.148071 3046.567383 177.162796 3245.771973 183.116867 7056.536133 185.132431 33737.019531 187.147766 7657.718262 189.162857 3787.505127 199.148941 6401.236816 201.16362 11182.077148 203.142487 5771.091797 203.178177 4982.438965 211.14772 29645.042969 213.163483 8171.228516 215.178909 12706.484375 217.217758 3085.04248 221.152161 5861.412109 225.162933 13601.116211 229.158249 4729.013184 237.091034 2865.919678 239.179947 13606.518555 247.16832 7927.254883 275.198853 4139.763184 321.256958 25521.617188 339.267487 9568.285156 357.277374 11473.199219 422.270477 3747.67749 434.26889 3548.612793 443.711792 3423.370605 450.303131 7101.569336 460.286835 158494.15625 460.340912 2880.932129 478.227356 6541.499512 478.297699 201386.84375 478.352173 3440.151367 496.307953 88988.085938 510.35022 7196.990723 514.38324 18502.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016341795 PEPMASS=536.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=AHDQFTRXEYBQBG-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341795 SCANS=128 50.34544 2438.819336 56.050179 6823.869629 58.20179 2841.653809 59.588799 4771.4375 59.59491 4479.621094 67.054916 6833.56543 70.35144 2384.738037 74.060593 4029.741699 79.054688 5572.307617 81.070389 15927.149414 83.086029 6211.67334 85.19017 2864.93335 92.55368 12003.349609 93.070213 10713.665039 94.803093 2575.328613 95.085823 18246.689453 101.059532 4205.323242 102.055222 74112.835938 105.070137 12598.771484 105.54538 2995.094727 107.085907 20203.785156 109.101463 21389.417969 116.071342 3519.099854 118.305222 3159.059082 119.085609 18395.5 120.065361 13949.389648 121.064842 3278.866699 121.10141 16222.413086 123.116943 5129.529785 127.07486 2852.692627 131.085281 4266.061035 133.101059 21591.445312 135.116699 22078.578125 144.065659 27002.564453 144.079712 3451.5354 145.101013 9911.791016 145.937057 3786.239258 147.116592 33731.8125 149.095764 4618.294434 149.132278 20255.132812 159.11618 8183.589355 161.132278 16336.5625 162.019333 88414.632812 162.032806 4290.891602 162.075851 80505.257812 163.147919 9000.082031 166.677032 2789.285889 167.106735 3530.581787 167.418182 2889.706787 173.131989 8963.69043 174.091904 4132.92334 175.147629 8074.968262 177.162994 4707.032715 186.402512 3522.137207 187.14772 6954.816406 189.163513 6848.001465 190.097153 3992.108887 192.256866 3461.657227 193.122299 6133.70459 195.137955 6281.864258 199.148804 3109.318115 201.162857 7827.894043 203.178696 4969.489746 207.138306 5891.530273 211.147247 5186.626465 213.164688 4333.946289 215.179611 16269.980469 217.196106 3010.05957 221.152786 5840.248047 225.163589 4988.942383 229.158508 3246.029297 229.19516 5146.071289 235.169144 5170.190918 243.211105 4688.494141 247.16861 13045.615234 249.184906 3725.856445 261.183899 17756.695312 269.922424 3075.171143 275.198517 5475.731445 311.27298 5726.955566 321.258362 6974.063965 339.268036 6936.09082 357.277802 51460.558594 473.312653 3555.929443 518.34552 5442.779785 536.297607 67219.539062 536.358704 62456.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016341796 PEPMASS=531.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=AHDQFTRXEYBQBG-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341796 SCANS=129 53.14426 3296.965576 55.00993 2346.375732 55.145229 12443.75 55.585918 2459.852783 57.146252 4563.229004 58.065769 5563.126953 59.0415 2502.770996 67.054764 5623.704102 69.997849 2623.440674 79.054718 3371.70752 81.070351 14705.8125 91.054573 3695.281494 92.549698 9337.204102 93.070107 10496.325195 95.085907 17535.355469 99.781197 2636.528809 101.059952 3741.350342 105.069946 10669.615234 107.085716 15936.032227 109.10141 22918.294922 119.085777 14116.136719 121.101128 16436.34375 122.027321 4668.741211 123.117088 5046.574707 131.08519 3248.169922 133.101089 14670.067383 135.116547 17333.775391 137.059448 26136.587891 138.062744 21302.158203 139.065262 6840.782227 140.037384 284186.03125 140.068375 2896.284424 144.28476 3172.273193 145.101074 8092.433105 147.116257 19178.498047 149.132584 13933.576172 154.085327 6289.674316 155.089722 4387.142578 159.116516 8467.943359 161.132553 20187.103516 163.14743 7573.915039 173.131973 5784.015137 174.090973 4628.275879 175.110565 3634.918457 175.147522 6916.35791 178.354904 3226.563965 181.122101 4356.102051 183.117508 3519.456055 185.131638 5826.497559 186.304153 3423.686768 187.14856 7883.01709 189.164536 3826.43042 193.121857 4102.163086 195.138565 5837.161133 199.148254 3769.895264 201.163223 9209.719727 211.147247 8291.387695 215.178833 13291.375977 221.153305 9354.512695 225.162766 7024.55127 229.157883 5699.32666 243.17244 3667.942383 247.168869 10045.828125 254.598236 3266.519043 261.183838 13041.432617 275.198761 4594.160645 285.997711 3155.052979 321.257782 9731.209961 339.26651 5449.184082 357.277039 38297.617188 444.204559 4248.003418 460.287994 24234.265625 478.298523 48806.40625 496.201752 4355.669922 496.308624 244970.28125 497.307617 3586.621338 514.319275 96394.648438 531.379822 46735.804688 546.513733 3002.906982 END IONS BEGIN IONS TITLE=CCMSLIB00016341797 PEPMASS=531.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(15-18(26)16-23(25)29)28(4)13-14-35(32,33)34/h17-23,25,29H,5-16H2,1-4H3,(H,30,31)(H,32,33,34)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=AHDQFTRXEYBQBG-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341797 SCANS=130 51.14035 11012.114258 51.142879 47567.585938 51.4235 4243.367188 51.749699 4580.193848 53.144081 61786.894531 55.054989 7415.541016 55.145248 61616.390625 57.146381 6038.3125 58.06583 19900.195312 58.723869 4347.989258 66.375504 5319.837891 67.054878 34902.832031 69.070442 7526.672363 69.780617 5350.233398 71.587982 4452.566406 75.571121 4426.421387 79.054626 20866.212891 79.19342 4363.331543 81.070427 76023.648438 83.085968 36413.3125 85.065331 12147.083984 91.054626 15413.918945 92.548637 15012.854492 92.554901 20336.138672 93.070297 55362.9375 93.75679 6388.851562 95.085861 105886.242188 96.995644 7824.780273 97.101799 5990.037109 99.044327 9451.230469 101.059723 14237.876953 105.07003 67493.609375 107.085739 107148.414062 109.064713 9119.083984 109.101372 100028.34375 111.080681 6591.325195 114.557373 4789.601074 117.069618 9395.995117 119.077606 8380.773438 119.085632 90897.5 121.101173 98377.015625 122.027046 20062.945312 123.080421 13244.745117 123.11705 25683.005859 125.033623 5619.374023 125.096123 6720.672852 127.075279 8019.143555 131.085373 28127.431641 133.101105 116048.453125 135.080658 8285.692383 135.116623 102837.078125 137.131897 5779.1875 139.07486 6708.720703 140.015579 9359.915039 140.037338 1812562.125 143.085495 43000.269531 145.100998 55311.070312 147.080429 7765.824219 147.116562 107071.421875 149.095963 24117.324219 149.132294 88088.539062 150.913712 5636.006348 153.090851 10907.476562 155.085541 11429.675781 157.101151 35769.507812 159.116608 81895.015625 161.131927 102601.203125 163.112045 11195.556641 163.147491 42271.476562 165.090149 6322.549316 167.106689 11461.458008 169.10054 50604.902344 171.116638 30253.199219 173.132065 51904.375 175.111816 17067.101562 175.147537 38114.316406 177.127518 24125.914062 177.163528 14669.521484 178.053162 19008.597656 179.106995 6121.469238 181.122375 8800.757812 183.116577 26899.505859 185.132111 193819.28125 187.148087 46981.882812 189.128082 17287.337891 189.163498 16395.337891 191.143875 4862.670898 193.122543 14709.125977 195.137726 28274.115234 196.124756 9499.485352 197.132126 28148.867188 199.147903 49617.878906 201.163406 46032.699219 203.142715 20807.736328 203.179352 15285.894531 207.137894 7939.716797 210.140533 6277.007324 211.147736 189564.25 213.16301 50912.109375 215.143387 11839.144531 215.178848 68073.625 217.1586 10115.816406 217.195007 11593.011719 221.153778 41825.609375 225.163376 74922.4375 227.178986 11986.143555 229.158493 42245.761719 229.195084 23181.755859 231.174103 9141.775391 233.152496 8375.106445 235.168411 15141.048828 239.179123 70493.960938 243.174438 17285.410156 243.211334 8768.070312 247.168777 56718.5625 249.184189 6410.294922 253.194794 12772.149414 257.18988 8608.203125 261.184814 32776.660156 265.195099 24993.701172 275.199707 28388.152344 279.210236 11990.634766 295.239166 7531.621094 297.221771 8559.048828 311.274475 10450.054688 321.256989 178249.4375 321.294952 7347.919922 339.200378 5298.96875 339.268616 45810.546875 357.277649 74739.5625 394.240143 14182.628906 422.271942 14858.118164 434.273712 16918.269531 436.287842 9656.916992 450.303619 28858.570312 460.286896 900595.6875 478.297638 1200975.625 496.308228 1168997.5 514.241333 7541.090332 514.318848 140303.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016341798 PEPMASS=536.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 INCHIAUX=SLUOEJHPUQACDL-YYJJJKLWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341798 SCANS=131 55.055012 30594.359375 56.05035 146312.5 58.938251 10975.779297 59.58889 61849.757812 59.595139 62260.09375 67.055023 100968.601562 68.445824 11288.904297 69.070473 43514.710938 72.686974 12074.667969 74.060509 56543.554688 79.054649 67368.28125 81.070396 239140.78125 83.049271 13869.698242 83.08596 74555.09375 84.044678 38229.289062 85.065086 27750.632812 86.358322 12529.821289 91.054626 56642.46875 92.046661 11378.623047 92.549362 68981.367188 92.555557 24586.810547 93.070251 135392.265625 95.080391 20920.75 95.085953 292405.5 98.060211 16109.899414 99.044327 35244.324219 101.059853 46351.109375 102.055237 1044111.9375 102.060471 15416.803711 102.062317 14382.988281 105.070084 199254.84375 107.085678 321722.9375 109.065208 28824.208984 109.094223 26773.880859 109.101334 318562.375 116.07074 30927.539062 118.065353 17920.816406 119.085564 254687.75 120.065529 223279.375 121.093201 20607.900391 121.101173 260742.328125 123.0802 34155.773438 123.117126 41566.664062 127.075478 16551.029297 130.187683 12815.668945 131.085281 88560.765625 133.101105 297146.53125 135.080429 21505.238281 135.116562 288663.09375 137.095932 21719.251953 137.13208 17859.689453 141.09024 16311.457031 143.08548 32130.292969 144.065353 440658.5 145.101089 165330.546875 147.116547 434505.875 149.095688 34564.191406 149.132309 264122.5625 153.090408 38729.15625 155.08519 19912.154297 157.100983 28869.933594 159.116577 145903.765625 161.132156 326980.75 162.019257 896748.625 162.03302 32668.621094 162.075745 1290339.5 163.111252 50304.636719 163.14772 149849.78125 165.091736 20126.951172 167.106491 49888.519531 169.100769 50617.140625 171.116318 26525.15625 173.132111 91611.0625 175.111282 57333.363281 175.147736 124237.484375 177.126862 42187.5 177.163681 41842.417969 179.105896 20700.777344 181.122299 45141.574219 183.116791 45156.917969 185.132263 56520.601562 187.112259 25258.408203 187.147919 131190.4375 189.127014 28401.574219 189.163376 78368.109375 191.105957 17776.371094 191.142822 20015.796875 193.121979 102219.835938 195.119385 17549.076172 195.137711 78371.828125 196.124084 30307.445312 197.131851 28596.671875 199.148178 32296.134766 201.163422 181497.5 203.143143 35592.203125 203.179764 62940.265625 207.137787 82508.03125 209.152634 29135.347656 211.147568 136657.984375 213.163635 34763.464844 215.179016 205316.265625 217.15773 23117.361328 217.194672 41544.167969 221.152985 134488.15625 223.169388 24555.755859 225.163177 77502.96875 227.179031 15696.107422 229.15715 76315.257812 229.195114 57736.265625 233.152435 32646.191406 235.168442 80530.734375 239.178055 17785.992188 243.173981 48797.707031 243.209335 65147.859375 247.168365 196266.609375 249.184875 37885.242188 257.189728 33734.164062 257.224976 26722.035156 261.184479 191870.59375 275.199951 111148.90625 311.271606 76262.023438 321.257019 92703.53125 339.267975 113174.234375 357.277985 898465.25 362.586121 13684.710938 458.323212 24502.863281 460.485352 13652.867188 476.335083 58710.246094 518.34906 86971.75 536.296936 808678.5 536.357849 1004764.25 559.958984 16283.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016341799 PEPMASS=536.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 INCHIAUX=SLUOEJHPUQACDL-YYJJJKLWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341799 SCANS=132 55.054951 33000.089844 59.595711 18912.027344 59.598999 161998.46875 67.054993 60312.878906 67.848701 6554.574707 68.058197 7316.772949 69.070396 15564.460938 70.065819 87883.226562 71.069031 12418.501953 77.039436 7443.567871 79.054703 34706.828125 81.070511 125512.609375 82.073647 23789.433594 83.049637 13589.450195 83.086189 39748.949219 84.089111 15613.246094 85.065117 12962.602539 91.054398 29244.439453 92.057907 11208.950195 92.552422 56867.722656 93.070488 106851.484375 94.073517 21053.833984 95.085922 141910.953125 96.089149 33408.367188 99.044197 23435.037109 101.059837 23132.507812 102.055099 17199.150391 105.070168 95791.0625 106.073227 25517.335938 107.078987 12663.05957 107.085747 149792.640625 108.088966 40645.871094 109.064911 14345.263672 109.101357 141446.75 110.097023 10329.694336 110.104347 38209.210938 115.054573 21301.046875 117.069794 75220.960938 118.065048 51028.304688 118.073486 34278.738281 119.068764 15915.06543 119.085564 140542.28125 120.088783 43899.335938 121.101334 123015.078125 122.104233 38709.691406 123.080589 10901.294922 123.116814 24389.082031 127.075607 15015.339844 131.085556 47599.550781 131.093872 7417.291992 132.080353 55472.375 132.088776 12616.060547 133.084015 24924.904297 133.100983 145594.3125 134.104523 47486.0625 135.080139 15706.024414 135.116745 133396.484375 136.120132 46759.351562 143.072952 40731.421875 143.085434 21611.738281 144.080627 4059276.75 144.10405 28440.511719 145.084091 1558242.0 145.100128 83775.054688 146.104568 44472.289062 147.116577 230759.265625 148.119812 77757.515625 149.095795 26154.988281 149.132309 87335.273438 150.135849 41619.378906 153.09053 12489.774414 156.063751 9771.083984 157.10083 31861.792969 158.104782 17830.517578 159.116638 94589.148438 160.119888 44645.636719 161.094986 10960.00293 161.107132 134965.140625 161.132034 136123.875 162.075989 40943.082031 162.110977 51100.980469 162.135361 69341.0625 163.147827 43800.597656 164.151276 27221.414062 165.091843 9589.110352 169.101044 17099.681641 170.10463 15871.907227 171.116364 25693.583984 172.119873 14403.418945 173.132507 54203.015625 174.089676 10461.908203 174.134949 18194.945312 175.111313 17335.740234 175.148331 49245.804688 176.151306 23226.931641 177.127365 12867.707031 177.163406 8233.671875 178.131378 8413.026367 179.106079 10442.088867 181.121567 19526.982422 182.126068 10983.606445 183.116669 24393.669922 184.120621 21690.271484 185.13237 40082.328125 186.135071 14155.289062 187.147522 50596.203125 188.151855 22662.914062 189.163559 26868.125 190.167145 21797.767578 193.121964 32404.664062 194.125839 18179.408203 195.137939 22663.175781 196.123962 15783.564453 196.141678 17916.425781 197.131927 13985.583008 198.135727 15377.983398 199.147507 42478.289062 200.151474 34018.480469 201.163361 56936.863281 202.167007 36949.4375 203.14328 14357.103516 203.177551 13103.423828 207.137497 22407.529297 208.140472 14516.040039 209.133148 10409.942383 211.147232 39497.667969 212.151459 30301.953125 213.163315 35922.71875 214.167114 23541.699219 215.179047 58792.988281 216.182938 53406.050781 221.153778 31249.152344 222.157379 17741.685547 225.162277 18135.263672 226.167099 25084.078125 227.177948 10115.384766 228.183121 11984.149414 229.158707 22327.695312 229.195908 20481.931641 230.16153 10731.611328 230.197449 15097.506836 233.154327 17039.710938 235.169144 11886.320312 236.173386 17095.490234 239.178009 11495.101562 241.195831 13057.289062 242.198532 8446.265625 242.73967 8176.163086 243.210709 13515.599609 245.152557 11474.232422 247.169479 48908.011719 248.171417 36205.300781 249.185471 9204.196289 250.189011 10247.871094 258.228546 9671.638672 259.17041 9579.807617 261.184204 50359.492188 262.187286 42419.160156 275.200714 23727.333984 276.204193 23181.574219 289.216522 10058.458008 312.276123 18164.851562 314.220306 10573.958008 320.248169 9329.639648 322.260468 22950.886719 330.247711 9441.598633 338.256775 15271.884766 339.267853 9449.555664 340.272736 11246.679688 355.262177 86495.460938 356.265961 195415.046875 357.278168 107838.796875 358.281555 190052.53125 386.305115 106716.765625 387.26413 7012.17334 387.307526 267619.25 393.318909 16555.169922 404.315399 396797.0625 404.369415 15587.80957 405.318512 1107508.5 458.32782 21579.982422 501.357819 17012.875 518.346252 30326.173828 519.368164 12436.691406 536.39209 3042167.0 555.073242 8268.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016341800 PEPMASS=558.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO7/c1-16(6-9-25(34)35)21-7-8-22-26-23(11-13-30(21,22)5)29(4)12-10-20(14-19(29)15-24(26)33)31-27(28(36)37)17(2)38-18(3)32/h16-17,19-24,26-27,31,33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,17-,19+,20?,21-,22+,23+,24-,26+,27+,29+,30-/m1/s1 INCHIAUX=SLUOEJHPUQACDL-YYJJJKLWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341800 SCANS=133 50.480759 11256.705078 55.148399 4677.089355 55.3685 3902.077881 62.037472 11770.853516 81.070107 5021.032715 91.054482 4162.733398 92.547447 4104.187988 92.553909 15927.286133 95.085892 6981.408691 101.64463 2596.591064 105.069847 6165.148438 105.478729 2909.993896 107.085602 7228.155762 109.101372 3890.220459 119.0495 4096.525879 121.101334 4727.026855 133.100922 7152.767578 135.116882 5531.930176 137.781128 3342.164307 140.194183 3416.698242 147.116364 7438.764648 148.044067 2862.628662 151.075089 56252.808594 152.365845 2966.834473 161.132172 6555.567383 166.047287 20804.496094 174.090042 4312.952637 184.000504 12261.727539 184.096634 18055.996094 193.121552 3244.611816 261.183228 4144.344238 357.276154 10067.453125 383.252106 5492.794922 397.270294 11328.548828 454.262329 5438.09375 454.328217 214705.28125 454.381104 3968.048584 454.393219 5834.049805 470.321716 5683.382812 496.267334 5215.205078 496.338959 90841.65625 498.318481 65548.929688 540.327087 31233.013672 558.338013 194884.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016341801 PEPMASS=594.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO9/c1-18(4-7-26(35)36)21-5-6-22-29-23(11-14-32(21,22)3)31(2)13-10-20(16-19(31)17-25(29)34)33-24(30(40)41)12-15-42-28(39)9-8-27(37)38/h18-25,29,33-34H,4-17H2,1-3H3,(H,35,36)(H,37,38)(H,40,41)/t18-,19+,20?,21-,22+,23+,24+,25-,29+,31+,32-/m1/s1 INCHIAUX=KVQPGLSKXFCECP-VCULURSTSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341801 SCANS=134 51.263691 2571.750732 60.288891 2492.225586 74.060593 5708.803223 80.773003 3025.628906 81.070328 6707.766113 92.552979 12284.240234 93.07074 4113.919922 95.085701 8284.963867 100.207207 2698.172363 102.055458 20418.222656 105.070137 11909.173828 107.085854 6273.077148 109.101303 8092.308594 115.697807 3098.718506 119.085579 8248.964844 119.718117 2878.5625 120.065514 9609.879883 121.101189 6322.865234 133.100937 9361.179688 135.116409 8710.152344 142.519699 3016.362305 145.101059 4254.658691 147.116653 11282.245117 149.132065 8562.570312 153.92215 2940.430176 159.116882 3693.614502 160.075974 3766.477295 161.132339 7998.642578 174.091003 21368.878906 175.148178 3796.428955 187.14856 6355.791016 201.163834 4625.104004 211.147186 5040.820801 212.105194 3103.682373 215.179001 2969.695312 220.081299 60514.878906 221.153839 3360.762695 247.169495 5344.147949 261.183777 5494.343262 275.198792 4179.721191 305.745911 3002.383301 357.278381 18268.037109 403.30307 2877.347412 576.351868 5633.209473 594.356567 54609.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016341802 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=IMOWNYVWOFQGFZ-XSEPIMDNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341802 SCANS=135 55.055038 462530.875 55.150082 386288.84375 55.153049 2828563.25 60.97971 124127.703125 67.054916 1242656.125 68.768013 123237.335938 68.845581 114153.804688 69.070473 498305.0625 76.445557 120146.328125 77.039177 213391.1875 79.054802 1348909.75 81.070457 3364060.75 81.074608 115502.203125 83.08606 1175588.375 85.065338 426415.09375 86.16877 115279.460938 91.054649 945006.375 91.421463 127526.476562 92.550293 762726.625 93.070312 2556460.75 95.04966 200077.9375 95.085953 3853656.5 97.101807 228137.359375 99.044609 417455.625 101.060173 572925.25 103.054619 477165.75 105.070183 36966784.0 105.81826 120594.007812 107.080467 80276.078125 107.085793 3547587.5 107.093224 145968.328125 109.064957 340879.65625 109.0942 279822.03125 109.101387 3950372.25 117.070213 344404.34375 118.886887 127959.109375 119.08567 4618634.5 119.094337 225329.578125 120.080704 201463.8125 121.065659 140951.171875 121.101257 3379271.5 122.096497 16509181.0 123.080322 280323.8125 123.116814 803159.9375 124.09256 198684.671875 127.075363 391625.71875 131.085342 1105518.75 133.101089 3859618.5 134.541382 113325.203125 135.080688 288856.65625 135.106339 146823.765625 135.108597 87396.3125 135.11673 3555434.75 137.095764 202172.890625 137.132385 175584.078125 143.08551 351781.65625 144.094803 131888.125 145.101044 1838935.125 147.116653 5959282.0 149.096207 414658.5 149.13237 3668058.25 151.111176 168655.40625 153.091034 388052.40625 155.085434 279083.40625 157.101013 652156.0 159.116623 2296174.0 159.129089 241335.21875 161.095749 338497.96875 161.132233 3879046.75 163.111984 387487.84375 163.147873 1864471.875 165.127243 171290.046875 167.106812 363695.28125 169.101486 623549.5625 171.116501 446490.25 173.095276 170078.140625 173.132095 1061171.125 175.111588 473780.6875 175.147903 1800585.75 177.126801 627481.0 177.163605 384255.71875 179.106537 357671.65625 181.121613 591142.8125 183.116623 608030.3125 185.131927 829944.6875 187.148224 1480399.0 189.126999 456959.96875 189.163223 914951.8125 191.105774 266704.875 191.142746 159049.140625 193.122131 1281799.875 195.137878 673245.5625 196.125153 380855.09375 197.133011 406700.84375 199.148361 355453.8125 201.126923 155433.078125 201.163559 2292081.5 203.142914 474414.6875 203.179245 396178.40625 207.137375 719603.375 209.15332 295769.65625 211.147766 1903924.75 211.921066 122737.875 213.164093 304398.28125 215.143692 338361.0625 215.179138 2099401.0 217.159256 148314.84375 217.195267 540470.0 221.153198 998643.6875 223.168335 287983.03125 225.163147 912305.75 227.177551 184935.5 229.158997 736293.5625 229.194351 695748.0625 231.17337 126480.429688 233.153656 304419.625 235.16832 825247.75 239.180313 195857.109375 241.196075 162315.234375 243.173965 522338.5625 243.211273 438958.875 247.168732 1831869.0 249.184219 733212.4375 257.188782 169241.125 257.227264 225312.359375 261.184296 2110237.75 263.20285 170275.5625 275.200195 1085467.25 287.203064 167955.921875 301.214996 250568.203125 311.273651 501338.40625 315.232086 177250.03125 321.257874 578027.375 339.267853 584188.1875 357.27829 4184617.75 384.721985 137511.296875 496.377655 53752624.0 496.527893 315655.59375 497.381134 159775.015625 518.470032 153670.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016341803 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=IMOWNYVWOFQGFZ-XSEPIMDNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341803 SCANS=136 51.02393 16915.033203 53.03933 17711.037109 53.151852 57486.203125 55.055069 131692.609375 55.150051 80810.726562 55.15303 612035.75 59.049831 18064.193359 65.03936 17158.283203 67.05143 16035.600586 67.054993 330424.4375 69.067528 13657.338867 69.07061 117768.34375 73.059952 11262.105469 73.520378 9097.492188 77.039391 30913.972656 79.050636 22951.832031 79.054871 276015.75 81.065567 29041.345703 81.07045 878181.6875 81.075447 21660.826172 83.04969 40466.554688 83.08609 306739.9375 84.307243 12726.22168 85.065353 131126.90625 87.773354 9177.839844 90.10379 11520.750977 90.109337 9975.634766 91.054626 206939.25 92.548027 30275.759766 92.554619 44770.566406 93.064362 26029.550781 93.070328 657769.0625 93.076492 15228.875977 95.049583 52116.410156 95.079689 32742.402344 95.085922 1028785.1875 97.065033 26111.050781 97.101646 55084.828125 99.044518 127334.03125 99.081123 15506.555664 101.06002 160459.5 103.054657 81952.179688 105.046593 16221.943359 105.055672 46945.527344 105.070168 7021818.0 105.081528 31930.011719 105.084824 43528.863281 107.070518 12294.608398 107.078178 17799.939453 107.085747 1034875.0 109.065071 78398.257812 109.095497 18536.162109 109.101387 1040181.4375 109.112297 14651.513672 111.080582 19034.8125 117.070099 75555.710938 119.08564 1031850.6875 120.080467 54297.582031 121.064957 26793.966797 121.101242 815100.875 122.078796 22203.015625 122.096481 3703459.0 123.080559 111077.820312 123.116768 195050.703125 123.59819 11376.352539 124.091568 24797.193359 125.060204 16580.138672 125.095947 12936.918945 127.075172 106404.71875 129.070038 36342.5 130.42186 11019.951172 131.085419 291771.875 133.101059 1001428.4375 135.080353 88814.132812 135.105927 24920.376953 135.116699 910833.375 135.127151 32308.830078 137.087234 12674.726562 137.095627 64653.914062 137.132584 47597.160156 139.075333 38944.253906 141.090805 33567.253906 142.077866 15541.469727 143.08522 98275.476562 144.092468 16338.49707 145.101013 569272.6875 146.108643 20035.449219 147.080338 50776.25 147.107437 18791.015625 147.116608 1326927.75 149.095993 136835.1875 149.132309 720900.875 151.074783 17989.224609 151.111786 26564.433594 153.090698 84682.742188 155.085037 72162.53125 156.09346 27711.3125 157.10112 124637.03125 159.080399 18789.886719 159.103195 16733.978516 159.116592 483800.34375 160.111893 30851.572266 160.124542 17698.548828 160.84462 12019.993164 161.096359 63482.222656 161.118271 23103.271484 161.132248 892582.3125 163.11113 84886.695312 163.147858 391460.46875 165.090546 39584.21875 165.12764 29134.292969 167.106171 95256.492188 169.101044 168493.953125 169.921951 11241.299805 170.109451 26667.988281 171.116516 131815.453125 173.096283 38720.792969 173.132111 305092.4375 175.11174 128941.5 175.14798 378148.875 175.163269 24359.785156 177.090683 14480.421875 177.127182 139488.109375 177.163727 71301.195312 179.10614 85723.257812 181.105209 21998.205078 181.122131 146653.5625 182.108612 14963.050781 183.116562 129421.476562 185.132324 189237.109375 185.147934 17163.28125 187.111984 35722.746094 187.147842 344173.15625 189.12738 93131.09375 189.163666 181357.109375 191.106873 36406.414062 191.143372 32428.376953 191.178665 13229.941406 193.122101 235657.5 195.119492 22462.482422 195.137573 201947.734375 196.124374 68525.140625 197.132233 93980.796875 199.147675 94924.023438 201.127838 36240.71875 201.163498 411713.5625 203.142761 95230.15625 203.179306 102252.585938 205.122147 27740.916016 205.158112 25119.146484 207.137726 146265.5625 209.133179 21898.833984 209.153366 59749.953125 210.139877 25029.136719 211.147903 330762.53125 213.163574 51356.3125 215.143204 41466.253906 215.179001 484357.96875 217.159027 34824.933594 217.194901 89557.789062 219.137695 38802.875 221.153442 231633.59375 223.169846 36823.832031 225.163483 146451.921875 227.17926 39071.214844 229.158371 140985.34375 229.194046 138426.734375 231.175293 28732.654297 231.210068 17046.486328 233.152618 73436.195312 235.16832 108419.59375 239.179428 60369.5 241.194992 27086.414062 243.174835 64744.039062 243.210159 95437.546875 247.168793 421547.625 249.185226 106054.179688 251.180954 16327.271484 255.209793 17361.689453 256.219543 16472.142578 257.18869 25571.677734 257.226257 45620.421875 261.184448 310145.84375 263.201019 18490.65625 269.224091 13734.509766 271.205872 13298.705078 275.200073 217971.875 279.212067 17479.666016 287.201324 24078.78125 289.215179 43285.0 297.224121 15985.135742 297.257019 16441.070312 301.216583 51830.0625 311.272919 71799.390625 315.231293 39130.214844 321.257538 108766.53125 339.267242 96509.546875 357.232605 25843.162109 357.278046 648583.3125 439.710144 13227.484375 478.36731 1181112.0 478.439117 26491.066406 496.225983 72542.898438 496.261108 49988.242188 496.377625 11594875.0 496.528351 76206.226562 497.381165 24137.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016341804 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(9-12-29(35)36)25-10-11-26-30-27(14-17-32(25,26)3)31(2)16-13-24(19-23(31)20-28(30)34)33-18-15-22-7-5-4-6-8-22/h4-8,21,23-28,30,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23+,24?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=IMOWNYVWOFQGFZ-XSEPIMDNSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341804 SCANS=137 51.15062 20183.271484 55.05492 5067.078125 64.020767 2544.822754 66.684067 2532.244385 67.054817 7045.37207 69.070343 2791.464355 79.054749 11007.046875 81.070457 17901.259766 83.086014 4975.083008 86.684853 2658.405029 91.054703 9363.180664 92.549004 17484.703125 92.555603 10267.976562 93.070343 23613.15625 95.08596 19143.492188 97.101448 6113.169922 105.070168 217029.03125 107.085861 32659.835938 109.10141 22622.632812 113.028099 2757.605225 117.070091 6109.191406 119.085487 28209.804688 120.080879 9204.734375 121.101173 26421.638672 122.096497 173463.75 123.116989 10264.999023 125.095543 3513.215332 131.08522 12405.614258 133.100876 34571.660156 135.116608 27840.705078 143.085434 6605.4375 145.101074 16669.753906 147.116684 31386.796875 148.075806 19604.224609 149.096436 5809.343262 149.132462 26625.580078 157.1008 4724.0 159.116531 22268.070312 160.111481 3889.232666 161.132324 25349.888672 163.110855 4929.788086 163.147659 5055.297363 169.100388 5941.102051 171.116364 5893.099609 173.132065 14555.486328 175.111572 4553.712402 175.147781 12906.201172 176.107315 7145.321777 177.126648 15174.321289 177.163651 5517.104492 183.116211 3510.593018 185.132431 8928.442383 187.147888 15569.375 189.127365 5728.824707 189.163834 10212.787109 190.121552 5567.49707 191.142242 6079.806641 199.147827 10532.737305 201.163071 23082.394531 203.143051 3823.520752 203.179367 6736.974121 204.138077 79121.039062 211.147354 14102.991211 213.163025 8683.006836 215.17868 44862.003906 217.158569 5135.335449 217.195328 4722.507812 218.154343 15745.483398 225.163452 10252.035156 227.178528 8789.053711 229.158264 9801.96875 229.194534 17368.96875 230.15416 6667.244141 231.173859 8967.40918 232.170166 5984.900391 239.179352 4207.197754 241.193832 7618.556641 243.210602 16147.00293 244.169968 9048.56543 246.185349 4944.773438 256.168488 5941.164551 258.185455 9962.131836 260.20163 3589.780029 265.19516 3671.094727 270.184998 7056.118164 272.199493 8059.652832 284.201294 8420.163086 295.240753 5020.550781 296.201569 5087.818359 297.257935 12042.426758 297.542938 3065.920654 298.215942 16578.951172 304.836761 3579.105713 312.231384 11110.155273 321.257111 24721.242188 324.232819 8619.126953 326.246979 7327.265137 338.247284 6702.769531 339.267456 51951.015625 350.247589 12429.341797 352.262604 7483.993652 364.262756 6382.458008 366.2789 6081.772949 378.277191 9032.749023 442.347534 4024.649658 460.356598 406669.84375 460.424133 7486.587891 478.366791 25050.978516 496.382568 6579.436523 END IONS BEGIN IONS TITLE=CCMSLIB00016341805 PEPMASS=551.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 INCHIAUX=QZVXBFYVAHNECR-WEXWHZJESA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341805 SCANS=138 51.223381 2204.306885 83.621132 2458.104492 92.549026 10289.165039 92.555359 5237.575195 117.070763 4378.95166 144.080597 747273.8125 161.107025 113153.65625 251.215561 3021.109619 265.256012 2960.184814 314.557739 3311.524658 489.563599 3811.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016341806 PEPMASS=551.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 INCHIAUX=QZVXBFYVAHNECR-WEXWHZJESA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341806 SCANS=139 55.054901 49941.738281 56.3386 45107.5 61.26461 534102.375 62.182789 45096.796875 63.918941 50821.195312 67.054802 132132.953125 73.490768 52900.851562 73.8265 53142.644531 75.80513 59773.386719 78.043663 46054.410156 79.054642 79837.773438 81.070396 314899.71875 83.085716 97040.84375 85.446327 59042.414062 87.882843 59324.496094 90.655441 48663.640625 91.054382 123091.359375 92.551109 460316.40625 93.070374 291861.15625 95.085953 385100.0625 99.044357 87029.289062 101.059898 79875.234375 105.070038 337364.90625 107.085823 416849.34375 109.101227 347209.8125 115.054283 264579.4375 117.057213 157144.015625 119.085693 512813.6875 121.101082 326289.25 123.116852 62460.769531 131.085358 191814.75 132.080597 722787.375 133.054474 54628.347656 133.064697 170391.3125 133.101181 452688.90625 134.05983 285721.8125 135.080734 68870.40625 135.116669 410725.4375 142.064636 116023.492188 143.073166 88615.242188 143.084869 63251.5 144.080353 165303.4375 145.100861 278141.25 147.11644 497671.375 148.07547 220592.875 149.132309 241187.78125 152.633987 58945.660156 157.100677 143502.9375 159.067093 138292.359375 159.116394 528066.4375 160.075378 23716884.0 160.102615 169167.671875 160.514938 63641.800781 161.132324 321609.84375 163.148026 144143.578125 169.100296 112941.9375 171.116562 227754.328125 173.132355 238398.0 175.147827 190819.546875 177.101822 208182.078125 177.126694 72126.820312 181.121399 75849.257812 183.116562 76683.109375 185.132706 123166.617188 187.148132 155641.03125 189.16391 79928.75 193.12178 66763.03125 195.115601 76282.796875 195.136765 113522.359375 197.132324 77614.0625 199.148056 202982.234375 201.16362 138426.359375 207.137909 130897.640625 211.147156 93331.6875 213.164032 186305.453125 215.178406 173836.84375 221.153488 185229.09375 225.163589 89393.898438 227.179443 94027.382812 243.173141 72008.96875 247.168762 219322.8125 261.18396 204154.234375 275.200317 88985.945312 299.200165 66625.84375 313.216064 439446.625 319.243774 77995.085938 339.267273 87805.445312 355.262512 624756.9375 357.278473 756185.25 368.294983 106317.007812 374.303833 179787.03125 386.304443 5748354.0 404.315765 1250017.75 533.376343 282705.96875 551.383179 9821342.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341807 PEPMASS=551.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O4/c1-20(4-9-31(39)40)26-6-7-27-32-28(11-14-34(26,27)3)33(2)13-10-23(16-22(33)17-30(32)38)35-15-12-21-19-36-29-8-5-24(37)18-25(21)29/h5,8,18-20,22-23,26-28,30,32,35-38H,4,6-7,9-17H2,1-3H3,(H,39,40)/t20-,22+,23?,26-,27+,28+,30-,32+,33+,34-/m1/s1 INCHIAUX=QZVXBFYVAHNECR-WEXWHZJESA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341807 SCANS=140 55.054951 59032.796875 60.181629 13748.988281 61.264709 295427.21875 62.09214 11663.149414 67.054962 106364.289062 69.070374 54392.28125 70.065872 177899.234375 72.550163 11101.533203 74.973923 13867.175781 76.621567 12366.116211 77.039413 19931.970703 79.054787 67687.21875 81.066132 22666.056641 81.070473 292586.78125 83.085991 58163.621094 84.081329 15057.953125 85.065109 44960.949219 91.054749 101359.945312 91.605553 15511.275391 92.552902 77376.046875 93.070358 201122.9375 95.080254 24944.541016 95.085953 322175.1875 97.101517 17597.181641 99.044189 56629.464844 101.059776 74311.75 105.070198 344322.9375 107.078987 29156.626953 107.085777 325782.0625 109.094254 24349.880859 109.101463 321352.78125 110.096687 29851.939453 115.054497 248690.0 117.057404 110557.085938 117.069794 47284.816406 119.077759 21944.576172 119.085701 337278.84375 121.101173 316375.09375 122.462509 14435.253906 123.080704 36977.746094 123.116783 70559.007812 127.075104 32563.425781 130.065292 24527.064453 131.085419 135331.96875 132.080734 578199.9375 133.064941 103778.882812 133.101089 315447.1875 134.059906 164562.53125 135.080826 31813.28125 135.116776 313982.5 137.096207 14335.748047 139.075424 15735.119141 142.065277 99424.882812 143.072968 40629.003906 143.085419 62806.652344 144.080246 92542.734375 145.101028 229220.15625 147.10759 12611.807617 147.116684 550452.5 148.075607 183308.1875 149.095673 47774.832031 149.13237 241854.65625 153.090439 33685.285156 155.086151 18864.644531 157.101044 97522.320312 159.068192 67124.046875 159.116653 298037.03125 160.047516 90394.34375 160.0755 14138458.0 160.102966 94144.023438 161.132248 349950.59375 163.111893 23867.765625 163.147629 143110.53125 167.106949 47980.957031 169.100739 63955.125 171.116318 74146.648438 173.096588 21117.097656 173.132416 129215.664062 174.090836 27874.144531 175.111343 48631.378906 175.1474 153301.203125 177.088257 27613.496094 177.102234 352067.53125 177.127335 53634.503906 177.162964 18494.705078 179.106125 40072.246094 181.122208 54480.574219 183.116562 73456.375 185.132278 136804.5 187.147995 138693.515625 189.163559 42799.011719 193.122131 78780.53125 195.138077 77657.65625 196.125641 19005.517578 197.132294 44776.847656 199.147537 103723.5 201.128159 14514.44043 201.163528 156140.609375 203.143234 19249.615234 203.179596 33305.699219 207.138092 78401.34375 209.133072 27586.517578 209.153305 28839.693359 210.140579 28271.958984 211.147736 124097.460938 213.163467 101561.289062 215.143448 26293.589844 215.178894 154364.234375 217.194962 30226.150391 221.15329 68560.578125 223.168732 25906.884766 225.163544 62280.503906 227.142776 36993.351562 227.17926 55480.257812 229.158691 55567.011719 229.194916 65426.765625 233.153397 26305.675781 235.169113 45164.898438 239.178818 42451.34375 243.173431 39396.4375 243.210815 28192.400391 245.153183 41826.433594 247.168777 148737.6875 249.184906 40836.308594 251.182465 16300.5625 255.215454 16364.890625 257.2258 21333.640625 259.171875 16236.677734 261.18457 160660.5 273.184113 21970.275391 275.200195 76862.695312 289.215942 27163.046875 311.239197 15796.851562 311.27298 34639.046875 313.214691 32273.855469 319.241608 30465.414062 321.25769 60182.636719 329.24707 28623.560547 337.252594 33924.691406 339.268158 52094.78125 355.218231 28677.925781 355.262604 482518.90625 355.308838 17114.357422 357.278198 429459.0625 382.8078 15938.759766 386.304871 678983.75 392.319275 20833.472656 404.315308 2501353.0 516.348816 20827.068359 533.28418 14769.741211 534.349304 32726.800781 551.383667 5606773.0 552.385925 26222.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016341808 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=VRLUPHLVMKNQDL-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341808 SCANS=141 53.58791 7161.152344 55.589272 4156.594238 55.598019 3833.924805 61.50333 2224.002686 62.471519 2316.406494 63.008381 2461.336914 67.054878 11370.854492 69.07058 6124.367676 76.489082 2694.178467 79.054733 8327.938477 81.070419 32111.34375 83.085983 14835.769531 84.475166 2519.312744 85.40696 2580.019531 91.054749 6708.061523 92.551277 15080.181641 93.070183 22688.998047 95.060638 11616.705078 95.085922 34234.253906 99.043739 3414.322021 101.059967 7337.000488 105.070129 30012.228516 107.085739 40055.480469 108.011307 16035.640625 109.005203 3101.592041 109.101433 40242.132812 110.060333 6372.903809 112.086983 21415.380859 117.070038 3408.662842 119.085617 34876.976562 121.101303 31521.328125 123.080589 4730.312012 123.116783 9897.30957 126.022034 224644.765625 126.031189 18662.046875 127.075119 4686.779785 131.085556 7430.062012 133.101212 36559.835938 135.116653 37792.609375 137.095749 3389.292969 139.075302 3936.901611 141.091385 2967.408447 143.084732 5691.794434 145.101196 20126.595703 147.116562 53433.613281 149.095795 5033.848145 149.132401 31872.029297 153.090637 4712.994629 157.100845 5941.623047 159.116394 21981.398438 161.132202 37348.046875 163.147858 18618.677734 167.106659 4165.97998 169.10141 3487.983398 171.116318 5357.114746 173.132126 9650.87207 174.09082 3689.952393 175.111298 4580.61377 175.147568 18652.470703 177.12735 8603.844727 177.164032 4281.409668 181.121765 7295.564453 183.116379 7484.976074 185.132065 6878.359863 187.148239 15377.609375 189.126694 4649.675781 189.163406 10469.101562 193.122269 11242.443359 195.137589 12061.480469 197.132004 7565.805664 199.148346 3592.068848 201.163864 25341.484375 203.142914 5485.620605 203.179825 8457.861328 207.137878 7034.173828 211.14798 20287.091797 213.16391 4054.201904 215.179459 23930.886719 217.194473 8112.263184 221.152435 20365.748047 225.165146 7517.086914 229.158936 11420.553711 229.194717 9514.061523 235.16774 6215.775391 239.178879 4086.436768 243.174408 6979.989746 243.210403 4969.537598 247.168411 30161.876953 249.185181 7080.601074 257.227081 3612.848145 261.184235 27468.939453 275.199982 11688.526367 301.2164 4078.509033 311.273407 8222.291016 316.63382 2834.403809 321.257263 19380.041016 339.267761 21374.042969 357.233398 4741.257812 357.278046 119883.671875 446.271851 10186.526367 464.281952 49141.050781 482.220947 4073.223145 482.292694 137414.0625 482.364655 7233.327148 500.307251 87289.375 500.384308 66824.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016341809 PEPMASS=522.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=VRLUPHLVMKNQDL-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341809 SCANS=142 52.521431 2073.378174 58.028858 3016.530518 58.03159 8095.887207 58.041771 4290.031738 59.593079 2702.410156 62.512058 2733.067627 62.515171 2332.878662 69.031723 2603.666748 79.054588 2617.763672 81.070374 6248.884277 84.081108 4995.220215 92.550957 18766.392578 93.070282 5651.256836 95.085999 9011.123047 102.091461 13241.426758 105.070183 10095.945312 107.085533 9159.887695 108.089348 2917.90625 109.101479 9565.610352 112.075768 5039.071777 119.085571 11847.847656 120.577873 2607.535156 121.101028 7819.069824 130.085861 23109.978516 133.100784 7467.070312 135.116714 8499.996094 145.100815 5593.838867 147.116562 15251.754883 148.003677 95232.617188 148.096558 84618.820312 149.132477 9771.048828 152.800491 2797.19043 159.117203 4793.503906 160.075272 3451.044922 161.132004 10381.954102 163.148422 4427.233887 167.106415 3117.655762 175.148468 3178.494873 187.146622 4664.874512 189.163147 4638.018066 193.12178 4042.146484 197.399673 3772.040039 201.163651 4084.969971 211.147568 3542.570557 215.179123 5672.285156 215.822418 3189.12793 221.152969 3623.337402 225.161636 3030.083252 235.169647 4652.637207 247.168823 9682.65625 275.199982 4045.052002 308.383423 2971.279541 357.276917 21370.970703 397.27063 22843.740234 522.284119 152240.34375 522.376099 78868.335938 522.450623 2639.25708 END IONS BEGIN IONS TITLE=CCMSLIB00016341810 PEPMASS=517.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=VRLUPHLVMKNQDL-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341810 SCANS=143 53.585659 2540.201904 53.587929 9032.461914 54.24332 2347.056885 55.05497 3774.007812 55.589149 11363.027344 65.987488 2888.912842 67.054764 8097.731445 69.07045 2866.013916 79.054947 6088.480469 79.560204 2975.103271 81.070488 18996.876953 83.085983 4648.09375 85.065292 3566.588623 91.054382 3554.006592 92.548683 11351.319336 92.555138 7743.385742 93.070183 10429.166016 95.085823 27255.320312 97.101509 3218.379883 99.044617 4380.321777 101.059822 5554.041504 105.070259 15597.958984 107.085899 20038.304688 108.011551 9883.227539 109.101303 26315.464844 119.085533 23702.419922 121.101387 25727.021484 122.50412 2899.769531 123.079964 3477.531738 123.116676 6944.245605 124.873833 3494.299805 126.02198 169762.890625 126.029442 1868.686035 131.085297 5888.894531 133.100998 25732.996094 135.116791 29884.396484 144.081512 2934.103516 145.100647 9756.083984 147.116562 28507.341797 149.132294 22036.761719 153.089722 3343.060303 157.100204 5138.378906 159.116302 14666.107422 161.132416 26987.904297 163.147537 17108.677734 167.106171 4824.757812 169.100998 3896.355957 173.131836 8542.243164 174.090439 4990.914062 175.148331 15171.083984 177.16394 8032.700684 181.121765 6027.63623 183.116486 3582.261475 185.132645 6947.337891 187.148026 11607.333984 189.126266 3839.957031 189.163437 9197.711914 193.122253 7627.185059 195.13768 9935.62793 199.147736 3975.563477 201.163818 14913.118164 203.143265 3787.882568 203.183014 3131.729736 207.137802 6313.705078 211.147293 13396.629883 213.163406 3644.006592 215.178986 18870.613281 221.153549 14740.892578 225.163513 8069.474609 227.178986 3714.480957 229.157532 6645.137695 229.194702 5967.569336 233.15477 4346.291504 235.167877 5334.540039 243.174423 5555.57666 243.211533 4355.769531 247.169022 17934.71875 249.185394 3270.854004 261.184753 18144.820312 275.199829 9257.961914 289.213654 3665.23584 290.199158 3764.9021 301.631592 3554.682373 311.273163 7055.623535 321.256622 13459.571289 339.267181 18172.890625 357.277985 75852.570312 362.155182 3079.444092 446.271393 10873.411133 464.282501 38777.324219 482.221466 4077.320557 482.292419 167611.375 482.363953 4668.22168 500.303009 208679.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341811 PEPMASS=517.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(14-17(25)15-22(24)28)27-12-13-34(31,32)33/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)(H,31,32,33)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=VRLUPHLVMKNQDL-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341811 SCANS=144 51.5868 76530.71875 52.096611 6007.268066 53.587952 87100.976562 54.991322 5676.244629 55.05505 14809.206055 55.58902 7105.71582 60.221272 6238.734375 64.668129 7476.136719 67.054893 36714.738281 69.070572 14460.560547 71.530731 5887.900391 79.05484 27645.724609 81.066116 8965.399414 81.070457 117270.65625 83.085968 51690.558594 85.065163 23999.765625 91.054451 22513.267578 92.548698 19552.46875 92.554626 14680.706055 93.066132 7106.403809 93.070427 86321.5625 95.080299 13972.0 95.085922 145953.96875 97.065407 7430.686035 97.101318 17589.296875 99.044456 15132.024414 101.059937 21361.777344 105.070122 99116.367188 107.085762 154888.8125 108.011574 50093.40625 109.101379 181659.28125 118.819122 7795.58252 119.085617 157891.125 121.101219 165299.9375 121.109383 4358.836914 123.080513 23515.849609 123.116737 31199.996094 125.096313 10312.806641 126.021896 973196.375 127.0755 22449.933594 131.085373 46825.105469 133.101013 153633.1875 134.474442 8362.206055 135.080566 15403.806641 135.116562 180520.328125 137.095947 9052.967773 137.132019 12350.541016 143.085373 47048.265625 145.100983 90843.851562 147.105621 4963.487305 147.116547 188334.890625 149.096008 30065.322266 149.132294 168551.734375 151.111679 9523.78125 153.090424 18614.697266 155.085419 20504.486328 157.101151 32923.0 159.067505 13981.729492 159.116455 135478.34375 161.096405 18042.203125 161.132217 178061.34375 163.111496 19032.304688 163.14769 60897.054688 167.106796 20598.308594 169.10054 52813.765625 171.116119 41740.363281 173.132446 61647.046875 174.09111 72083.789062 175.111557 29657.224609 175.147583 66630.421875 177.127335 40503.585938 177.163651 21559.753906 179.106613 20357.878906 181.121841 21524.287109 182.108612 8408.029297 183.116531 38162.894531 185.132202 285308.59375 187.147781 70147.117188 189.127289 21356.167969 189.163666 33833.621094 191.143204 10679.757812 193.12207 31049.611328 195.137543 38426.871094 196.1241 21620.757812 197.131897 34536.183594 199.147644 70135.859375 201.163681 78371.8125 203.142471 42143.207031 203.179077 25780.4375 204.236542 7356.285645 207.137573 27063.949219 209.152283 14165.572266 211.14772 261275.296875 211.167694 14098.186523 213.163528 84184.554688 215.14505 16698.300781 215.179337 120444.296875 217.194626 27734.359375 221.153107 88039.703125 223.149673 8685.333984 225.163361 80997.5 227.179504 18020.166016 229.158203 79486.640625 229.193573 38561.503906 231.174561 15530.767578 233.154022 20883.423828 235.168747 32113.96875 239.179092 83089.046875 241.194901 17272.511719 243.17337 36874.019531 243.210617 27947.324219 247.168945 129884.023438 249.184082 19602.748047 251.179871 10891.916992 253.194199 14226.228516 255.209518 9932.857422 257.189209 13756.888672 257.22522 10041.161133 261.183929 58456.410156 263.200165 9457.371094 265.193756 15075.148438 275.20047 66789.40625 279.209747 18409.496094 295.242065 11521.800781 297.220917 14371.945312 311.271393 13605.447266 321.256958 315232.125 339.267151 132446.078125 344.139252 23164.720703 357.233398 9490.436523 357.278107 266579.40625 408.255371 13178.337891 420.256958 34843.089844 436.288422 34866.890625 438.226929 8806.022461 446.271393 956576.875 446.335449 16686.753906 464.281952 1501573.0 482.292542 1645104.875 483.291016 9093.481445 500.302795 161796.890625 500.36853 12888.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016341812 PEPMASS=535.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 INCHIAUX=RTMDAGNQLZXLOG-WTNCGTJQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341812 SCANS=145 50.606651 56255.480469 55.05497 175752.59375 55.661079 51468.828125 57.481579 62526.992188 58.95639 65211.570312 59.487499 1435212.75 66.18924 68315.367188 67.054764 395674.34375 69.070213 122744.375 70.065811 598815.125 79.054672 207953.96875 81.070557 1069250.625 82.653267 68476.476562 83.085968 303606.9375 85.064949 91644.804688 91.054626 372298.90625 92.550163 279042.0 93.070213 774942.75 95.080223 136576.421875 95.085861 1367301.75 99.044456 131884.34375 101.059883 284918.84375 105.070038 915545.375 107.078949 146854.234375 107.085739 1402140.625 109.065048 105275.671875 109.101463 1295977.125 110.096352 72669.554688 115.05394 93208.421875 116.29528 64927.136719 117.057312 113973.757812 117.069923 919345.25 118.065193 515764.5625 119.085564 1241629.75 121.101173 1112271.75 123.080452 172900.984375 123.116699 246980.6875 127.074951 109398.367188 131.085526 377527.46875 132.08075 461905.40625 133.101105 1227213.375 135.11673 1378549.75 137.094986 77852.171875 143.07283 512482.125 143.085495 219298.15625 144.056976 341214.9375 144.061493 170231.65625 144.080597 42300356.0 144.09938 245829.53125 144.10405 311406.375 145.064346 182914.203125 145.101105 925881.4375 147.116592 1908508.25 149.095963 223596.203125 149.132263 842326.0 153.090652 92737.6875 155.060547 212858.71875 157.100266 366508.1875 159.116455 1065912.125 161.096054 66406.695312 161.107269 1357186.625 161.132065 1369699.25 163.111389 146794.5625 163.147644 555798.4375 165.090439 81630.875 167.106232 199854.484375 169.101578 195370.546875 171.116821 265456.8125 171.889526 85704.78125 172.669052 75083.359375 173.132217 471537.78125 175.111938 186200.546875 175.147491 494122.0 175.817078 83348.578125 177.127121 210444.9375 177.163956 129985.429688 181.122223 280931.875 183.116226 178675.203125 185.132706 372390.4375 187.147949 516017.5 189.126892 164670.296875 189.16362 268907.125 193.122009 451597.4375 195.138275 297385.09375 196.125061 102756.703125 197.132812 138525.03125 199.147247 433371.0 201.163834 615234.4375 203.179611 118384.539062 207.137527 293977.40625 209.132477 139855.140625 209.1521 74877.070312 211.147797 299296.90625 213.163147 349851.0 215.143417 73318.09375 215.178986 652043.75 221.153183 263416.46875 223.147446 73961.171875 225.163315 326132.75 227.179352 281824.09375 229.158417 234721.4375 229.194855 220228.5625 233.153717 156897.4375 235.168274 139942.484375 239.178909 114266.078125 243.17485 135729.234375 243.210587 180594.1875 245.153458 207164.25 247.1689 615031.3125 249.18486 248558.453125 255.210648 137607.3125 259.16861 80053.578125 261.184509 642043.0 273.184631 76038.0 275.201233 233978.375 301.215424 101878.039062 311.273376 176204.3125 313.216339 172442.78125 319.242126 106303.5625 319.383514 73825.367188 321.256195 204448.953125 329.245026 86225.210938 337.251099 176199.609375 339.268066 240742.90625 355.262543 2107053.0 355.303986 134469.15625 357.278046 2213396.25 386.304596 3057881.0 392.314545 151192.421875 404.315155 13369844.0 404.426636 108096.0 503.03067 86271.226562 535.219238 182095.65625 535.38855 26305568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341813 PEPMASS=535.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O3/c1-21(8-11-31(38)39)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-30(32)37)35-17-14-22-20-36-29-7-5-4-6-25(22)29/h4-7,20-21,23-24,26-28,30,32,35-37H,8-19H2,1-3H3,(H,38,39)/t21-,23+,24?,26-,27+,28+,30-,32+,33+,34-/m1/s1 INCHIAUX=RTMDAGNQLZXLOG-WTNCGTJQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341813 SCANS=146 51.328152 2131.523438 52.93195 2546.621094 53.274448 2160.522705 54.164581 2162.10376 59.48753 10582.481445 62.329491 2598.328369 74.968193 3126.11792 81.070267 9124.474609 83.08564 3600.618896 88.478607 2717.973145 90.427879 3076.315186 91.054527 3799.865723 92.551201 17004.048828 93.070343 8588.998047 95.085739 10552.513672 105.070213 10688.478516 107.085609 9870.882812 109.101128 10195.905273 117.069969 7188.007812 119.085518 12319.827148 121.10083 6632.695312 131.085617 4888.162598 132.08049 3859.112793 133.101059 10590.061523 135.116806 5812.698242 136.729446 3232.055908 143.073502 4440.088867 144.080658 429734.90625 145.100571 8512.34668 147.116364 16965.246094 149.132187 6166.182129 151.108963 3020.72998 157.100845 4069.047607 159.116882 13543.700195 161.132324 9957.569336 163.147995 5548.754883 171.116638 8806.6875 173.133072 3253.865723 175.148361 5988.99707 185.132172 5081.991211 187.147156 6261.369629 193.123169 3580.364746 199.148071 5902.02002 200.133987 3397.565918 201.163498 5033.71582 203.180206 3212.374268 207.137512 3217.394287 211.147842 6720.473145 213.164108 3859.505859 215.17897 6832.838867 221.154037 3507.690186 245.151855 3609.513428 247.168533 5191.432129 261.18399 4930.526367 277.194366 2856.216309 313.216644 10064.602539 316.513428 3571.036621 355.261993 14898.158203 357.278229 16896.929688 368.294983 4211.973633 372.375549 3228.575684 386.304535 158777.609375 386.355316 6960.750977 404.314209 28235.328125 464.277771 3500.703125 535.306763 6844.623047 535.388794 202949.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016341814 PEPMASS=512.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=XETODCHEWRDFSB-IAAOSCNBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341814 SCANS=147 92.550743 14670.279297 105.07016 236247.34375 105.075821 2908.737061 108.637558 2755.903564 122.096512 175986.546875 122.103821 2497.906738 131.683029 2589.629395 159.067612 5265.61084 174.091156 19607.585938 226.850708 3106.999023 247.123016 8634.817383 300.13559 2658.148193 316.559814 2899.093262 339.097137 27029.636719 463.407166 3308.980469 512.18219 5477.887695 512.263855 3577.080322 END IONS BEGIN IONS TITLE=CCMSLIB00016341815 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=XETODCHEWRDFSB-IAAOSCNBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341815 SCANS=148 54.314308 2404.519775 55.055092 4093.242432 56.930149 24739.142578 57.602749 2964.30835 66.060204 2670.230713 66.493622 2688.95459 67.054962 7474.701172 69.070602 3639.227539 79.054863 14792.399414 80.913406 3104.30542 81.070633 17485.787109 83.085838 4866.19873 85.06543 5362.608398 91.054657 14351.50293 92.550873 15558.270508 93.070328 17829.853516 95.085907 26756.314453 96.545914 2780.542236 97.065376 4636.638672 97.101372 3427.860352 97.246223 2815.80835 99.044411 5250.581543 101.059776 10358.112305 105.07016 309511.4375 105.075706 3961.62085 107.080002 3723.863281 107.085869 36905.796875 109.101387 16514.332031 111.876244 3230.809814 117.069923 10226.664062 119.085587 42811.707031 121.064789 10176.012695 121.101334 20130.333984 122.083397 3926.89502 122.096458 260415.703125 123.080437 6010.171875 123.116783 6834.909668 129.069992 7388.34082 131.085449 24701.974609 133.100952 34378.453125 135.116669 14094.054688 143.085266 16430.990234 144.092682 4939.89502 145.100906 69398.046875 147.116486 48051.054688 149.096207 3844.459961 149.132172 8738.3125 151.111664 3782.956055 157.100967 31757.257812 159.116547 60173.351562 161.132187 20706.501953 165.213791 3152.860596 167.10672 3769.078125 169.101074 10884.932617 170.108551 4569.68457 171.11673 27104.822266 173.132111 20887.988281 174.091278 6034.03418 175.111496 3448.250977 175.147736 8547.137695 183.116608 17789.650391 185.095779 5705.158203 185.13237 38831.019531 187.148285 16809.164062 191.107056 4599.654785 193.121399 5663.930176 196.123169 4009.221924 197.132172 11329.227539 199.148026 49442.328125 201.163467 13266.59668 209.13179 16242.364258 210.126953 3510.565674 211.147995 16510.451172 213.163406 37543.957031 215.178986 9375.294922 221.152954 7928.329102 223.148819 4256.582031 225.163086 11494.458984 227.143311 16970.144531 227.178406 28500.09375 229.159103 7528.932129 239.178955 32857.402344 241.158951 5444.413574 241.193756 6962.989746 245.153122 29487.253906 247.169205 20517.515625 253.194595 5317.943359 254.20253 22299.957031 255.173218 3597.169189 255.209991 11609.285156 259.169281 19202.544922 261.184814 12231.425781 273.184875 8238.720703 275.203156 4057.914551 299.198853 4253.38623 319.242157 11673.55957 337.250275 16147.011719 355.262329 200101.140625 373.270844 4042.397949 502.862396 3203.466309 512.372559 474469.75 519.127563 3442.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016341816 PEPMASS=512.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(4-11-29(36)37)25-9-10-26-30-27(13-16-32(25,26)3)31(2)15-12-23(18-22(31)19-28(30)35)33-17-14-21-5-7-24(34)8-6-21/h5-8,20,22-23,25-28,30,33-35H,4,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,25-,26+,27+,28-,30+,31+,32-/m1/s1 INCHIAUX=XETODCHEWRDFSB-IAAOSCNBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch2_P6_A6_2.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341816 SCANS=149 51.285519 39826.8125 54.928749 54960.167969 55.05508 118391.289062 56.927181 84285.0 56.93021 888230.8125 61.696461 45402.328125 67.054916 314718.5 67.071823 38838.816406 69.070557 88978.632812 78.334793 40703.121094 79.054733 160860.15625 80.945084 38945.570312 81.070503 707376.625 83.085983 273817.125 85.065277 161854.671875 91.05471 333131.96875 92.550987 362311.1875 93.07029 815112.4375 94.056252 48164.800781 95.049637 64774.304688 95.085983 809197.125 97.065651 48420.109375 99.043922 55283.519531 99.85495 44880.6875 101.059837 142498.8125 103.05452 157615.40625 105.070084 605325.25 107.079193 75041.890625 107.085854 956227.0 109.065193 65381.671875 109.094383 63689.207031 109.101479 975365.875 110.959427 43783.882812 117.070183 67836.71875 119.08577 900409.4375 121.064903 9589355.0 121.101257 720075.625 123.080544 106997.132812 123.116943 169308.359375 127.075539 92970.703125 128.091232 60834.308594 131.085419 193533.640625 133.101105 868820.0 135.080414 112007.46875 135.11676 850100.4375 137.096024 79390.125 137.13237 47399.828125 138.091187 1966395.375 139.356644 56245.140625 143.085449 99097.5 145.101013 486689.6875 147.116608 1311244.5 149.095901 111233.140625 149.132385 685194.4375 149.143082 78690.851562 155.085739 56944.980469 157.101212 178449.359375 159.116882 503288.84375 161.132309 793413.125 163.111542 74297.0625 163.147659 407274.28125 167.106079 78926.046875 169.100632 109961.539062 171.116943 162335.6875 173.13208 300453.4375 175.111679 132033.890625 175.147995 345116.46875 177.126251 110987.648438 181.122162 114768.28125 183.11705 138326.328125 185.132553 137080.421875 187.147797 434114.875 189.12735 65088.480469 189.163834 174367.34375 193.122467 171527.0625 195.137726 155842.828125 197.132996 101250.15625 201.162979 318348.09375 203.179642 182032.359375 207.13826 140468.375 209.152679 92791.632812 211.148056 265785.3125 213.163589 78882.976562 215.178864 439938.875 217.19487 139172.984375 221.153183 250707.171875 225.163528 155650.015625 229.157883 135172.703125 229.194885 147602.34375 233.154556 57809.695312 235.170288 118683.335938 239.178802 52074.25 243.175186 111691.132812 243.210739 131899.25 247.168823 390586.9375 249.184982 140202.09375 253.030563 47653.8125 257.224457 58718.492188 261.186127 294783.03125 275.199829 236575.40625 301.213745 58180.085938 311.269653 51870.984375 321.257965 150521.03125 339.267456 97302.789062 357.27832 735137.3125 374.304321 177846.109375 376.355804 56284.390625 392.315643 61707.332031 403.177582 51701.410156 494.361877 1344821.5 512.372742 16551164.0 513.378967 66752.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016341817 PEPMASS=452.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=IKHJCOQFMCNKMW-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341817 SCANS=150 50.257401 6252.383301 52.11483 2086.314941 54.598801 2285.15332 60.796391 2383.0979 67.055023 3222.242432 78.03775 11694.651367 81.070473 8044.11377 91.054626 2075.271484 92.552269 13257.161133 93.070297 4264.343262 95.086121 8590.888672 96.315971 2715.015625 105.070236 5238.572266 107.085823 8625.061523 109.101463 9695.198242 114.483841 2423.026611 119.085739 9510.189453 121.101196 7755.405762 133.100815 6812.435059 135.116959 10168.506836 145.101089 4539.355469 147.116379 12420.558594 149.131851 5926.689453 159.116791 5939.287598 161.132324 10985.200195 163.147705 5834.053711 173.132599 4631.820801 175.148163 5176.731934 187.147583 3355.644775 189.165588 2780.812744 193.121948 3353.548828 195.137192 3751.400391 201.163605 3087.072021 207.138397 3024.849609 211.147736 3996.914551 215.179581 9244.24707 221.152618 4596.291992 229.15802 3038.856934 247.169128 4068.026367 249.185272 3052.61084 261.184357 5556.077148 275.200897 3632.990234 357.277435 20805.732422 373.713318 2786.24292 374.304535 3413.754639 389.246155 2881.910645 434.308136 38607.035156 452.318695 134349.484375 452.370392 3089.711182 END IONS BEGIN IONS TITLE=CCMSLIB00016341818 PEPMASS=452.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=IKHJCOQFMCNKMW-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341818 SCANS=151 50.257481 2883966.25 55.055 629755.25 61.011421 1681764.875 67.055061 1877295.125 69.070541 380740.4375 78.033539 334867.3125 78.037804 5896640.0 79.054771 773268.8125 81.070396 4439867.0 83.036613 329947.34375 83.085983 1140864.375 85.065353 550300.1875 87.038322 277694.28125 91.054626 902016.3125 92.550072 1332456.75 93.070137 2543563.0 95.085953 5058422.0 96.758797 261101.765625 99.044434 602331.1875 101.060066 712348.125 105.070107 3424636.0 107.085693 4643517.0 109.064598 481071.46875 109.094223 432700.4375 109.10141 5307597.5 119.085587 5590311.5 121.101242 4702984.5 123.081009 408892.90625 123.116783 1258472.0 127.075523 558966.1875 131.085327 1133081.5 133.100967 5383283.5 135.080017 344157.3125 135.107224 491992.0 135.116608 4730232.0 137.096176 335101.0625 137.132156 357642.65625 143.085602 377078.78125 145.100922 2248727.75 147.116623 8282857.5 149.09584 660378.5 149.132294 3772767.75 153.090393 332877.40625 157.100784 888687.6875 159.116425 2499232.25 161.132187 6014383.0 163.147858 3183562.75 165.090317 412621.59375 167.106567 823784.75 169.100739 809363.75 171.116013 468861.15625 173.132156 1874690.75 175.111603 869450.5 175.147903 2448037.75 177.126968 740400.5 177.163239 472971.9375 181.122391 693773.6875 183.116837 654278.1875 185.131927 703231.375 187.147583 1852286.75 189.163422 1138650.0 193.121674 2019242.125 195.138367 1232368.75 196.12471 323656.78125 197.132385 546766.0625 199.14798 611961.0625 201.163315 3084321.25 203.142258 740851.625 203.179352 711971.0 205.161591 270615.59375 207.13707 1464448.625 209.152527 466438.84375 211.148468 2390515.25 215.144958 323203.1875 215.179001 3131118.0 217.194916 698230.8125 221.15303 1842357.75 223.16803 498546.875 225.163696 989427.0 229.158417 938283.9375 229.194183 1056078.0 235.169327 1187717.0 243.173584 1005681.0625 243.210297 1320306.5 247.168518 2855577.5 249.184799 857403.6875 261.184326 3289149.25 275.198822 1688514.0 311.273254 1170291.375 321.255341 1427042.75 339.266998 1798889.75 340.78717 320664.53125 357.232758 478619.0 357.278168 13163221.0 434.306396 843346.8125 452.318359 58119488.0 469.99704 354064.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341819 PEPMASS=474.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO3S/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(27-12-13-31)14-17(25)15-22(24)28/h16-22,24,27-28,31H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=IKHJCOQFMCNKMW-UJXIAHTLSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341819 SCANS=152 52.699821 2690.352051 53.57272 2275.157959 63.170052 2290.410645 65.179329 2292.779297 67.591721 2820.84668 70.103783 2291.761719 92.548958 10661.662109 92.555344 5453.381836 100.113052 2936.057129 147.106781 2752.999268 232.468719 2789.261475 232.613815 2699.773682 414.297058 302827.375 432.307678 40038.558594 474.299866 56150.65625 474.391235 12136.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016341820 PEPMASS=496.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 INCHIAUX=VABOHMAJDJCATO-QYJVZBKHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341820 SCANS=153 53.03949 212483.75 53.144138 1049998.375 55.055092 857147.4375 55.142738 342990.4375 55.145309 851354.375 58.04356 140181.640625 58.9958 259614.984375 65.035843 145189.53125 65.755722 148526.8125 66.129173 157217.484375 66.384552 147765.5625 67.052002 142588.484375 67.055 1794014.625 69.07045 722867.5625 73.087959 163483.65625 74.787354 165895.234375 76.02224 1466691.125 77.006844 161638.6875 79.054817 1442301.875 81.07048 5749807.0 81.074577 98936.578125 81.075394 170847.875 82.73336 151690.53125 83.049477 356132.71875 83.086029 2185458.0 83.891327 158918.28125 83.896271 160371.703125 85.065292 760512.125 86.990173 336746.03125 89.113487 158881.9375 89.68264 144862.796875 91.054626 1458856.5 92.548981 690015.5 92.555359 320306.0625 93.070297 4310627.0 95.085953 6220264.5 97.065018 306061.09375 97.101768 391883.90625 99.044312 768216.4375 101.060043 914720.5625 105.00061 1357840.75 105.070183 4092366.75 107.0858 5860713.0 109.06514 373280.90625 109.101402 6668764.0 115.075333 202746.4375 117.070053 427086.6875 119.085617 5627508.0 121.101273 5413732.0 122.027077 18145618.0 123.080299 627069.6875 123.116737 1286480.375 125.09639 214631.90625 127.075439 490410.15625 131.085541 1605141.75 133.100998 6553183.0 135.080002 684638.9375 135.116684 7376588.0 137.095764 331704.5 137.132095 314936.375 139.075729 312830.96875 141.0905 224759.28125 143.085678 630147.4375 145.100937 3135198.25 145.111771 264598.78125 145.72081 165271.59375 146.108643 248123.75 147.080811 297268.125 147.116653 8350181.0 149.09581 913607.4375 149.132263 5683267.5 151.111755 227434.84375 152.642517 196176.46875 153.090683 783704.9375 155.085251 244138.921875 156.092972 204973.328125 157.101212 987846.375 159.116577 3404932.75 160.125275 190078.328125 161.095749 376472.96875 161.132217 6523824.5 163.111404 590156.3125 163.147858 3509084.25 165.091156 366357.15625 167.106323 824305.9375 169.100098 923022.5625 171.116425 727391.5 173.097229 196586.71875 173.132309 1761440.75 175.112091 904831.3125 175.147949 3123805.0 177.127457 1097714.125 177.163376 1188537.125 179.107117 342611.59375 181.121735 1177298.125 183.116745 841348.6875 185.132629 1410512.125 187.110992 383326.375 187.147903 2125612.5 189.127548 606345.9375 189.162933 1400517.25 191.107422 210276.375 191.142914 250830.0625 193.121826 1880856.375 195.137604 2236702.5 196.124619 271016.1875 197.132339 575861.0 199.148407 593856.1875 201.127258 193192.578125 201.163284 3534545.25 203.14299 757422.5 203.178772 1445648.125 205.158386 293926.34375 207.137787 1518334.0 209.13382 284296.0 209.153 598137.375 210.140686 234330.625 211.147873 2913280.25 213.163773 442808.875 215.14476 365484.46875 215.179077 4886512.5 215.199524 221860.59375 217.159683 327247.15625 217.194809 1132969.0 219.138214 247109.546875 221.153244 3164198.75 223.168747 399731.75 225.163193 1129765.875 227.179291 519729.78125 229.158676 1810152.375 229.19429 1687312.375 232.419647 215619.484375 233.153854 547404.4375 235.16835 1681904.125 239.17865 496721.09375 241.193726 251939.78125 243.174377 591058.75 243.210815 1221945.75 247.168777 4961237.5 249.184006 1021665.9375 255.211288 352922.5625 257.189392 291141.9375 257.226715 403817.0 261.184357 3207507.25 263.200806 708787.75 265.19458 185140.171875 275.200317 2596893.0 287.201385 253768.453125 289.216125 481398.96875 301.216095 631816.8125 311.27179 1246575.5 315.232574 449458.46875 321.257416 1704732.0 339.267761 2175178.0 357.278137 22320660.0 389.252594 264102.875 432.292999 622121.125 460.288544 1085879.875 478.298004 20282484.0 496.30838 15302009.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341821 PEPMASS=496.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 INCHIAUX=VABOHMAJDJCATO-QYJVZBKHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341821 SCANS=154 55.054989 600775.5625 55.145279 840455.3125 58.99575 374628.4375 63.659409 155762.15625 67.054947 1795156.125 69.070259 613888.9375 76.022186 1388399.625 79.054733 942501.9375 81.070473 4703617.0 82.011711 195872.84375 83.086121 1589742.0 85.065079 628976.5625 86.990334 661929.1875 91.054581 1058031.375 92.553497 865648.0 93.07029 3057015.75 95.085876 5020854.0 99.044357 756527.5625 101.059883 645767.125 102.211609 204941.859375 105.000687 1264899.625 105.070152 4135668.25 106.38533 220359.109375 107.085808 5411706.0 107.092537 175291.890625 109.065033 465375.75 109.101463 5387901.0 111.116364 209660.9375 117.069946 220722.703125 119.085648 5070589.5 119.092377 151818.953125 121.101212 5272385.5 121.158257 179888.265625 122.027061 18841846.0 122.415672 217049.234375 123.080513 519849.6875 123.116859 1345367.75 125.096687 256647.078125 127.074898 427182.34375 131.08548 1563473.75 133.100967 6617883.0 135.080582 389461.375 135.116714 5619744.5 137.095993 327398.3125 137.132309 372271.125 139.07576 347540.34375 143.085571 833153.5 145.101028 2642592.25 147.116623 7752396.5 149.096161 676731.5625 149.132278 5424505.5 151.111115 191025.0 153.090729 677158.6875 155.085892 354584.5625 156.092773 196096.78125 157.102112 1006643.375 159.116653 3133663.25 161.096191 459188.1875 161.132172 5527438.0 161.145004 369902.96875 163.111755 443815.84375 163.147644 3131917.0 165.090881 240681.484375 167.106476 680535.6875 169.100586 1096987.875 171.116898 886643.375 173.096268 200771.546875 173.132126 2048559.75 175.112076 940915.0 175.147751 3238233.0 177.090332 318294.5625 177.127594 765161.5 177.148071 228043.375 177.163498 866902.125 177.825897 239060.484375 179.106491 415159.4375 181.121796 992500.5 183.116669 780180.4375 185.131821 1386688.75 187.111816 327704.8125 187.148056 2253858.25 189.127274 553712.75 189.16333 1496193.375 191.106781 207491.0 191.143188 288481.84375 193.122299 2187995.75 195.137909 1440670.75 196.124863 384124.03125 197.132294 567248.3125 199.148361 616600.9375 201.127548 239283.765625 201.163605 3722341.25 203.142914 618999.4375 203.178772 1315854.25 205.122345 266454.9375 205.159058 420552.46875 207.137634 1447234.125 209.133865 203636.171875 209.154022 582926.9375 211.147736 2386928.0 213.163605 534538.0 215.144791 245771.84375 215.179169 5114872.5 217.15947 470889.1875 217.194595 1273010.375 221.153107 2791290.25 223.168716 539316.1875 225.16304 1720826.5 229.159409 1232812.0 229.19487 1209696.25 231.174118 311153.5 233.153732 739229.3125 235.168365 1588383.375 239.180389 428036.625 243.174057 873931.4375 243.211044 965138.1875 247.168747 4057928.0 249.184982 930156.75 255.211853 232808.59375 257.189789 360922.375 257.225067 333657.0 261.184631 4327892.0 263.199768 278183.53125 270.013733 205582.09375 275.200317 2282849.75 301.216553 457877.90625 311.272858 1996163.0 321.257324 2316219.25 339.267548 3055588.25 357.278107 22289608.0 478.298859 2067582.875 496.308411 15734825.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341822 PEPMASS=518.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5S/c1-15(4-7-23(30)31)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)29)28-21(14-34)25(32)33/h15-22,24,28-29,34H,4-14H2,1-3H3,(H,30,31)(H,32,33)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 INCHIAUX=VABOHMAJDJCATO-QYJVZBKHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341822 SCANS=155 51.58886 2865.043945 55.253849 3205.49707 57.584671 7490.507812 57.5877 69278.6875 63.756939 3088.344238 67.724876 3020.161865 75.092346 4316.467285 77.538223 2743.01123 91.054771 3447.916504 92.548737 9594.296875 92.554764 6100.643555 95.085831 4140.847656 115.054451 3904.137939 126.982384 6632.143066 144.008911 29068.195312 144.076355 3378.305908 165.055328 6588.021484 165.058853 3955.769287 165.069672 208807.9375 165.084076 5748.349121 198.232208 3638.766357 215.08522 8260.630859 227.08606 4536.736816 228.093063 33426.847656 241.100601 5307.044922 243.095917 4075.282959 243.116379 357580.15625 248.37117 3620.241211 379.251465 5330.16748 397.270416 95687.429688 414.296997 357764.09375 431.362885 4306.911133 432.308472 39702.191406 440.248688 4851.64209 440.309174 7381.070801 449.372406 20766.248047 472.286682 18957.869141 472.352417 5362.241699 518.290344 1297934.375 519.29187 6149.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016341823 PEPMASS=449.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29-14-4-13-28)15-18(26)16-23(25)30/h17-23,25,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=UNAGRZRVNXVIGR-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341823 SCANS=156 55.054901 4216.842285 58.06596 55957.664062 61.827961 2194.975342 67.054863 4709.290527 75.0924 47808.121094 79.05455 3706.538574 80.595642 2758.983643 81.070511 20932.277344 83.085953 4097.912598 85.064987 3590.030518 90.386139 2461.741699 91.054604 6720.693848 92.54776 5279.208496 92.554008 11317.274414 93.070183 15700.665039 95.086014 19369.597656 99.044113 3313.217285 101.060257 4949.860352 105.070068 14599.477539 107.085861 23759.255859 109.101357 23972.175781 113.400513 2978.354492 119.085533 20245.070312 121.101189 20263.195312 127.074913 3250.774658 131.08577 3581.485596 133.100983 25190.501953 135.116623 24044.667969 141.709625 2820.35791 143.11853 2827.892334 145.101334 12411.519531 147.116516 33122.082031 149.132629 22452.257812 159.116348 11537.673828 161.095444 3034.202148 161.132202 20625.699219 163.111099 2817.325439 163.147964 9890.522461 169.100723 3498.013916 171.117294 4373.679199 173.131958 7139.061523 175.111435 4552.560059 175.148285 8604.834961 177.127563 2839.285645 177.163345 2769.519043 181.123703 3567.461426 183.117401 3801.491211 185.132446 7208.706055 187.1483 6499.938477 189.163345 3180.930908 193.122345 6538.195801 195.137299 3809.823975 201.163925 14653.563477 203.18132 3410.876953 205.159592 2667.383057 207.137924 6127.598633 209.131516 2666.512451 211.147827 11270.918945 215.179932 10911.154297 217.193756 3129.64502 221.15303 5316.215332 225.163696 6498.265625 229.158112 6500.375488 235.170197 3612.441406 247.16951 12845.185547 261.184814 15693.854492 275.200897 4778.577148 329.175049 3211.453125 339.265533 3073.209717 357.276978 15594.068359 431.365112 6083.424805 432.346008 27499.929688 449.372986 760901.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341824 PEPMASS=577.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C32H56N4O5/c1-19(8-11-27(38)39)22-9-10-23-28-24(13-15-32(22,23)3)31(2)14-12-21(17-20(31)18-26(28)37)36(5)30(34-4)35-16-6-7-25(33)29(40)41/h19-26,28,37H,6-18,33H2,1-5H3,(H,34,35)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25+,26-,28+,31+,32-/m1/s1 INCHIAUX=VJXDWGLJKNXMFG-MGVLKNBJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341824 SCANS=157 56.390919 2492.522949 64.158974 13555.334961 68.201607 2597.146973 70.065826 15757.263672 72.081367 9944.363281 77.585609 3008.460693 81.070343 7966.820801 88.08744 35761.34375 92.550392 14885.612305 95.086037 3868.797363 97.076317 3411.196289 105.070107 5994.980957 107.085533 4682.071777 109.101341 6058.347656 115.086952 3099.378174 116.070412 17710.962891 119.085747 4965.345215 121.101357 6654.459961 133.100876 6051.91748 135.116577 3169.769531 139.6185 3378.560791 141.101944 3695.723633 142.133713 11233.012695 147.116653 14154.038086 149.133377 6217.007812 158.09259 8994.212891 158.128586 43635.332031 161.132126 5371.903809 175.14888 3261.226074 186.124268 3958.654541 197.409012 3217.576416 201.163437 3180.396973 215.180939 4177.658691 222.538223 3019.358398 247.166656 4385.283691 261.184235 4736.203125 357.278656 6431.899902 413.779236 3229.093506 446.363556 4932.27002 490.35379 3740.605957 533.445801 5903.990723 577.431274 287606.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341825 PEPMASS=577.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O)NC INCHI=InChI=1S/C32H56N4O5/c1-19(8-11-27(38)39)22-9-10-23-28-24(13-15-32(22,23)3)31(2)14-12-21(17-20(31)18-26(28)37)36-25(29(40)41)7-6-16-35-30(33-4)34-5/h19-26,28,36-37H,6-18H2,1-5H3,(H,38,39)(H,40,41)(H2,33,34,35)/t19-,20+,21?,22-,23+,24+,25+,26-,28+,31+,32-/m1/s1 INCHIAUX=ZWJPGEFGNSLYKB-MGVLKNBJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341825 SCANS=158 56.390919 2492.522949 64.158974 13555.334961 68.201607 2597.146973 70.065826 15757.263672 72.081367 9944.363281 77.585609 3008.460693 81.070343 7966.820801 88.08744 35761.34375 92.550392 14885.612305 95.086037 3868.797363 97.076317 3411.196289 105.070107 5994.980957 107.085533 4682.071777 109.101341 6058.347656 115.086952 3099.378174 116.070412 17710.962891 119.085747 4965.345215 121.101357 6654.459961 133.100876 6051.91748 135.116577 3169.769531 139.6185 3378.560791 141.101944 3695.723633 142.133713 11233.012695 147.116653 14154.038086 149.133377 6217.007812 158.09259 8994.212891 158.128586 43635.332031 161.132126 5371.903809 175.14888 3261.226074 186.124268 3958.654541 197.409012 3217.576416 201.163437 3180.396973 215.180939 4177.658691 222.538223 3019.358398 247.166656 4385.283691 261.184235 4736.203125 357.278656 6431.899902 413.779236 3229.093506 446.363556 4932.27002 490.35379 3740.605957 533.445801 5903.990723 577.431274 287606.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341826 PEPMASS=625.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=gamma-Glu-Cys_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O8S/c1-17(4-9-27(37)38)20-5-6-21-28-22(11-13-32(20,21)3)31(2)12-10-19(14-18(31)15-25(28)35)33-23(29(39)40)7-8-26(36)34-24(16-43)30(41)42/h17-25,28,33,35,43H,4-16H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t17-,18+,19?,20-,21+,22+,23+,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=WMUABNRWXLMNDV-ITTNVIFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341826 SCANS=159 52.601631 2552.35376 53.716091 2552.764404 55.054981 5989.812988 58.587502 2982.481201 58.995911 2867.5271 67.054916 10735.174805 67.482178 6735.638184 69.483391 20113.367188 70.931107 3154.61499 76.022087 6742.939941 79.054764 6437.885742 81.07045 29602.957031 83.085831 6907.258789 84.044991 33257.820312 86.990303 5601.031738 88.544296 3149.280273 91.054413 7346.887695 92.553864 12826.669922 92.739838 3037.995361 93.070221 17531.642578 95.085869 35459.691406 105.000931 10799.991211 105.070213 25807.136719 107.085716 33886.09375 109.101471 25138.611328 116.078362 3457.56665 119.004929 3134.999756 119.08548 30367.658203 121.101402 28473.837891 122.0271 99708.546875 122.035927 5308.587891 122.437286 3777.588867 123.080589 5403.030762 123.116966 5919.280273 130.049774 76754.101562 131.085297 9865.416016 133.100876 25628.429688 135.116699 34971.578125 142.031906 28687.066406 143.085724 3996.911133 145.101395 17400.974609 147.116531 39236.117188 149.132095 23087.056641 155.084717 4412.761719 157.100967 9591.660156 159.116211 17556.261719 161.132126 33593.066406 163.147934 14351.407227 169.100876 8665.141602 171.116394 4275.656738 173.13205 6904.696289 173.675491 4105.810547 175.111374 3684.675781 175.147949 14743.516602 177.128235 3855.945312 181.121262 3968.283691 183.117355 4897.300781 185.133911 5085.657227 187.147888 13163.211914 188.037384 44209.320312 189.163467 7353.68457 193.123016 5551.365234 195.137817 7409.6875 197.131134 3196.063965 199.148407 9426.364258 201.163589 15528.536133 207.137848 4445.17627 211.14827 13761.731445 213.163666 5288.859375 215.179062 17960.042969 215.388809 3769.194092 216.034622 3429.508789 221.153748 10831.544922 225.163635 6529.623535 229.158524 6973.568359 229.195328 7998.579102 233.058823 6921.003418 234.042465 53489.785156 235.169342 4920.047363 247.168716 15571.300781 251.069275 87022.648438 261.184204 11946.233398 275.201111 9963.149414 321.258179 11162.881836 339.268951 5957.202148 357.278259 31392.5625 431.343567 4105.460449 464.712616 4282.209473 468.309753 5417.36084 561.337341 4881.990234 607.340576 112974.664062 625.350464 371648.375 626.351562 9201.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016341827 PEPMASS=554.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO8/c1-16(4-7-25(36)37)19-5-6-20-26-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(26)34)31-22(14-32)27(38)28(39)24(35)15-33/h14,16-24,26-28,31,33-35,38-39H,4-13,15H2,1-3H3,(H,36,37)/t16-,17+,18?,19-,20+,21+,22+,23-,24-,26+,27-,28-,29+,30-/m1/s1 INCHIAUX=BNAWENSYELIVBU-VQYLLEJZSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341827 SCANS=160 53.838531 2767.916748 55.055019 6185.341797 59.595119 14086.248047 60.04517 16866.335938 61.59634 21968.865234 67.054764 11430.899414 69.034317 3299.581055 69.070534 5570.229004 70.065613 4190.001953 72.04509 32907.796875 72.081352 8063.88916 77.561417 2626.280762 79.054863 7829.167969 80.049759 4847.671875 81.066673 3189.058838 81.070473 31992.509766 83.085777 9072.354492 84.044899 53365.960938 85.028816 14059.526367 85.065041 3961.835693 91.054611 9202.25 92.553123 14416.033203 93.070343 27878.375 95.086029 45070.796875 96.044724 10124.824219 97.028374 7372.80957 98.06044 10181.46582 99.044434 4691.854492 101.059837 3889.648193 102.05526 5070.202148 105.070099 27742.087891 107.085716 45535.621094 108.04464 3840.492676 109.064789 3445.594727 109.101379 45387.421875 114.054993 12387.072266 117.069603 3705.879883 119.085602 41401.800781 121.100983 39502.410156 122.872932 3366.12793 123.080597 6149.296387 123.116478 4613.293457 126.054817 31468.041016 127.038803 9816.546875 127.074837 4437.425781 131.085373 14104.969727 133.101028 40202.695312 135.080627 4004.994629 135.116669 35700.132812 144.065399 51890.710938 145.101059 23142.677734 147.116592 57635.046875 149.095428 4347.091309 149.132401 39152.277344 153.0905 3646.064941 157.10025 3835.958008 159.116806 21128.503906 161.132294 42908.851562 162.061905 6310.584473 162.07576 282376.875 162.089767 7853.717773 162.56514 3521.965088 163.111847 4957.376953 163.147949 23864.65625 165.126938 3279.789062 167.106873 4704.239258 169.10112 7298.566406 171.116623 4103.047852 173.132202 13515.861328 175.111069 6297.294434 175.147461 17137.722656 177.127579 3986.952881 178.636063 4161.728516 179.023468 3076.808838 180.086273 99905.15625 181.121582 5029.98877 183.117264 5199.273438 185.132309 9234.895508 187.147736 15160.587891 189.127411 4435.958984 189.164139 8869.084961 193.12233 11741.619141 195.137756 9951.828125 199.147873 6897.297852 201.162964 27192.421875 203.142014 3889.162842 203.178604 7023.541016 207.137695 9144.597656 209.153915 4123.711914 211.148178 17065.619141 213.164276 3470.570801 215.144043 3854.125 215.178864 28886.107422 217.194702 7602.502441 221.15329 14471.476562 223.169037 4162.752441 225.163467 8905.826172 229.158371 10116.793945 229.194748 12149.006836 235.168869 7407.586914 243.17421 7306.149902 243.212021 5014.305176 247.168701 25846.703125 249.185349 4199.696777 261.184998 29899.109375 275.200195 14583.941406 301.209137 4113.418945 311.27243 9835.265625 321.256561 8391.438477 339.268311 10297.617188 357.278229 81901.273438 445.379578 6404.758789 446.361115 6464.333984 463.323517 3679.302246 463.389282 24682.794922 518.345093 9964.332031 536.357178 300730.09375 554.367554 423529.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341828 PEPMASS=682.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glutathione_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55N3O9S/c1-18(4-9-28(40)41)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(32(45)46)7-8-27(39)37-25(17-47)31(44)35-16-29(42)43/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,44)(H,37,39)(H,40,41)(H,42,43)(H,45,46)/t18-,19+,20?,21-,22+,23+,24?,25?,26-,30+,33+,34-/m1/s1 INCHIAUX=QSVYBVKOMRMRKW-WQCOGQBBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341828 SCANS=161 50.674591 2803.308105 56.628891 2546.918701 57.025478 2512.236328 68.3517 3236.595703 76.022087 12683.302734 81.070198 5718.507324 87.314247 3220.846924 91.454323 3245.04834 92.55349 18927.146484 93.069946 3460.134521 95.085739 5387.22168 105.070663 4373.783691 107.085587 7198.771484 109.101173 4159.770508 116.0168 3987.494629 116.42173 3136.584473 119.085632 4429.729492 119.54689 3129.944336 121.101196 4714.060547 130.049393 9160.920898 133.100769 7069.88623 135.116684 5208.861328 142.032227 10368.49707 144.010849 3890.991455 145.100494 3807.884033 147.116455 9505.634766 149.132507 4370.435547 161.132812 5029.699219 162.021957 23054.419922 179.048615 24206.716797 200.136795 3059.269043 233.057968 9102.086914 245.058456 7770.683105 308.090271 13429.533203 321.256531 5863.571289 357.277313 5004.858887 421.339905 9090.12207 664.359314 17316.238281 682.372742 39889.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341829 PEPMASS=510.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=HLLVLALKYPHCRR-DFEKLDILSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341829 SCANS=162 54.701439 14448.863281 55.054989 8604.240234 56.050091 8940.015625 56.70253 13185.647461 59.049519 2694.40332 67.054878 20846.625 67.173653 2691.311279 69.070587 7651.69873 78.852898 2571.076416 79.054947 17109.916016 81.070412 54924.136719 83.049454 4376.602051 83.086014 18934.607422 85.065269 5351.32373 90.037697 107571.304688 91.054771 16168.668945 92.553047 19067.183594 93.070351 45883.550781 95.08593 67100.875 97.101677 2747.839844 99.044342 10206.238281 101.060059 9677.095703 105.070084 57246.382812 107.085861 68729.875 109.065102 4119.668945 109.101349 75954.703125 115.074333 3278.254883 117.070084 4150.151367 118.032211 32090.851562 119.077751 4941.330566 119.085747 59832.871094 119.723503 2901.925537 121.065063 3433.92749 121.101311 71692.90625 122.287987 3300.507568 123.080292 11744.574219 123.116882 10961.775391 127.075203 7546.396973 131.085556 21061.189453 133.101089 67574.179688 135.080246 5461.210938 135.116776 70918.570312 136.042511 241379.71875 137.095474 4233.155273 137.133286 4584.144531 143.084656 6128.078125 145.100922 30245.304688 146.10881 3329.967773 147.079895 3700.81665 147.116653 84826.0 149.096008 10625.287109 149.132324 60650.441406 153.091263 7366.332031 155.086472 3376.10376 157.101257 12698.78125 159.116821 34520.113281 161.096039 5908.459961 161.132202 69345.359375 163.111526 8018.505859 163.147568 42753.683594 165.091522 4588.285156 167.106552 9269.580078 169.100906 10200.803711 171.116699 10228.419922 173.131714 21469.425781 175.11174 10621.335938 175.14801 38511.832031 177.127701 11620.27832 177.164154 10069.280273 179.106125 7695.721191 179.624527 2762.635254 181.121887 8160.717773 183.116699 14013.556641 185.132141 13962.420898 187.147827 26430.404297 189.127075 7307.647461 189.163528 11514.864258 193.122162 17734.289062 195.137924 23163.828125 196.124542 3611.566162 197.131866 9680.370117 199.148102 12442.058594 201.163513 37479.523438 203.14357 7697.820801 203.17923 14867.683594 207.137558 17316.869141 209.153763 4860.781738 211.147797 30461.476562 213.163315 5955.594238 215.145737 6346.652344 215.179092 51324.589844 217.159134 3848.042236 217.194824 10526.283203 221.152969 27701.958984 223.169983 3320.383301 225.163666 15052.039062 227.179367 5836.32959 229.158722 13462.8125 229.194214 17583.515625 233.153732 5976.661621 235.169342 14293.533203 239.179474 8304.604492 243.174225 5383.309082 243.210648 12875.171875 247.169052 50692.855469 249.185928 9961.905273 255.210541 3922.052979 257.189697 5056.706543 257.225494 6246.777344 261.184509 35270.972656 263.202026 3546.9729 275.19986 30641.390625 289.215363 4368.008301 311.273376 12884.646484 315.232117 3829.352051 321.255615 21514.316406 339.265533 25995.921875 355.26059 4250.463379 357.278076 185833.34375 388.302124 20904.5 446.307098 11559.616211 464.321167 3351.333008 474.303497 13824.834961 492.313416 274812.34375 510.324127 258382.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016341830 PEPMASS=510.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=HLLVLALKYPHCRR-DFEKLDILSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341830 SCANS=163 55.055019 238291.296875 56.050159 363289.71875 56.70261 749376.4375 57.719219 91757.367188 60.507851 78306.898438 67.054993 632834.25 69.070473 204089.828125 73.01136 149054.40625 77.32341 95865.617188 79.054688 410547.03125 81.070457 1638620.375 83.085968 512432.59375 85.065269 335650.0625 90.031929 149311.546875 90.037697 4585861.0 90.042343 99026.96875 91.054588 473270.84375 92.549263 415644.84375 92.55555 159993.359375 93.070297 1515902.125 95.08593 1964521.625 95.091682 77853.148438 99.044479 233958.65625 101.060127 296481.5 104.095337 90891.34375 105.07016 1161929.5 107.085793 1851234.0 109.065063 165394.9375 109.101318 2068236.75 109.108063 180807.484375 116.167961 103191.546875 117.069923 143702.421875 118.032272 1875736.375 119.085609 2049266.75 121.10125 1728894.75 123.08033 197528.5625 123.116814 425321.3125 127.074913 211664.84375 131.085678 500564.71875 133.100983 2061261.375 135.080353 119025.210938 135.11673 2228980.5 136.042542 10520844.0 137.096008 144458.21875 137.132645 177542.3125 141.091217 187376.890625 143.084976 207515.40625 145.100937 1074133.625 147.116577 2976958.25 149.095749 306320.65625 149.132339 1926760.875 153.090881 230724.125 155.084808 157400.40625 157.101273 375740.78125 159.116806 1043430.3125 160.311172 112092.171875 161.095535 171727.546875 161.132248 2480790.5 163.111389 219355.203125 163.148056 1234317.5 165.091476 163611.015625 167.105988 181847.890625 169.101227 397823.53125 171.116821 302156.375 173.132111 690804.0625 175.111786 315259.28125 175.147858 1142426.75 177.127472 172606.53125 177.163971 281038.65625 179.106369 177418.40625 181.100937 137099.125 181.121857 333339.0625 183.117279 322887.53125 185.132431 371255.5 187.147797 810134.125 189.126862 250792.53125 189.163589 648952.5 193.122421 992010.1875 195.137436 649223.4375 196.123672 131353.640625 197.132797 155931.75 199.148361 300961.5 201.163391 1652991.375 203.142822 304548.8125 203.179657 441164.375 207.137054 592274.375 209.153519 300259.625 211.147644 938348.875 213.164429 164101.984375 215.178909 1717974.125 216.246063 117607.617188 217.194672 406016.4375 221.153397 1052663.375 223.16835 232861.046875 225.163116 614579.375 229.158829 518486.90625 229.194229 628778.5625 235.169189 664193.125 239.179428 245193.34375 243.174622 380688.78125 243.21077 442544.3125 247.169052 1513361.0 249.184448 289038.21875 257.190826 209886.59375 257.225494 243398.8125 261.184509 1605314.0 275.199921 837165.625 289.217041 142577.703125 293.011719 123631.515625 301.216461 196416.078125 311.272156 910998.5 315.232483 113865.703125 321.256531 920395.375 339.267883 1013959.5 357.278076 9690018.0 492.313019 1379384.125 510.160767 129914.671875 510.324188 15276849.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341831 PEPMASS=532.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO5S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22(10-13-35)26(33)34/h16-23,25,29-30,35H,4-15H2,1-3H3,(H,31,32)(H,33,34)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=HLLVLALKYPHCRR-DFEKLDILSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341831 SCANS=164 52.147949 3435.372803 57.143581 7340.541504 57.484959 3179.064697 59.1418 9579.413086 59.144989 88157.0 66.521271 3033.700928 70.494881 3237.871826 92.548843 13004.138672 92.555122 11847.539062 98.411423 3457.630859 110.891418 4105.049316 133.073883 9134.350586 158.024353 39384.710938 177.136978 3756.672363 394.255371 3782.88208 397.270691 82449.5625 414.254608 4022.956543 414.297058 312431.5625 432.307129 43125.429688 440.312714 93747.523438 458.327576 5591.401855 514.295349 176204.03125 532.305908 1637906.625 532.470398 9186.764648 533.312805 5671.106934 END IONS BEGIN IONS TITLE=CCMSLIB00016341832 PEPMASS=407.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42N2O3/c1-14(4-7-21(28)29)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26-25)12-15(23)13-20(22)27/h14-20,22,26-27H,4-13,25H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=CMLFOLAHSUCHJD-XYHWQZJYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341832 SCANS=165 55.05484 2898550.5 64.687088 649005.8125 67.055054 5640151.0 69.070312 2277733.75 76.993378 701061.9375 79.05484 4623207.5 81.070396 16975440.0 83.08606 5505195.5 84.884033 733509.9375 85.065018 2604343.0 91.054619 3838480.25 92.551811 5167082.0 92.743073 666759.125 93.070442 10976102.0 95.080582 1367275.25 95.085968 19425344.0 97.101219 1291425.125 99.044243 2760829.5 101.059753 2903329.75 105.064087 1178676.625 105.070221 13001322.0 107.079208 1046945.875 107.085838 20521580.0 109.064774 1268275.625 109.101463 25103960.0 110.178459 750327.625 111.779846 862515.0625 117.06958 1326521.75 119.08567 21821662.0 121.093193 1173975.75 121.101311 18802132.0 123.080406 2115740.0 123.1166 4782764.0 127.07518 2405637.5 131.085739 5013027.5 133.091537 1203136.5 133.101181 21459068.0 135.080444 1839074.5 135.116745 21110624.0 137.095169 781157.125 137.132004 2250394.25 139.074829 854257.6875 141.090668 1017880.1875 143.085281 1918516.625 145.101013 10573145.0 147.080841 1023078.25 147.116638 30173864.0 149.09584 3065713.75 149.132294 19126504.0 151.07515 864244.1875 153.090622 2176370.75 157.101089 2673655.0 159.079239 904758.9375 159.116791 11100599.0 161.096115 2065905.25 161.132248 23160626.0 163.111099 2887016.5 163.147781 11817014.0 165.08992 1149636.125 165.127548 916608.5 167.106079 3551910.75 169.100998 2829519.5 171.116776 2065699.375 173.132111 7414186.0 175.111404 3332091.25 175.147827 13018519.0 177.127304 2283272.5 177.163193 2428733.0 179.106476 1427940.625 181.121902 4716362.0 183.116364 3033749.0 183.717911 833781.6875 185.132309 3840271.25 187.112274 1742769.0 187.147873 8361110.0 189.126877 2720667.5 189.163544 7412243.0 191.106079 971233.3125 193.122314 8709173.0 195.137619 8733543.0 196.124374 1362693.875 197.132324 2145919.25 199.147354 1578827.875 201.126923 888672.3125 201.145157 998783.25 201.163574 13878972.0 202.803726 880693.125 203.143448 2462183.25 203.179993 5471590.0 205.158768 1683756.5 207.137344 7280372.5 209.153534 2181944.0 211.147827 8310069.0 213.1633 1667894.125 215.144852 1293665.75 215.179016 17277094.0 217.157562 963638.625 217.194336 4298710.0 221.153275 10255417.0 223.169159 3091523.5 225.163376 6285686.0 227.177094 1126719.625 229.159134 6381416.5 229.194717 7554962.5 233.15358 2545284.5 235.168945 7846601.0 239.179001 1905262.125 241.195648 927067.0625 243.173599 3571990.25 243.209564 5615546.0 247.168808 16291660.0 249.184784 5860830.5 257.190002 1900774.125 257.225189 1425340.625 261.184204 19353444.0 263.200317 5094840.5 265.219299 1003336.25 275.200378 8696863.0 289.214813 1913734.5 295.242767 1245457.125 297.256836 1245002.625 301.216644 1233596.875 311.273193 10101801.0 321.257172 9880708.0 328.549561 1132467.375 339.267487 11480722.0 357.278168 136185088.0 389.315643 6802109.5 407.326263 156960384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341833 PEPMASS=407.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42N2O3/c1-14(4-7-21(28)29)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26-25)12-15(23)13-20(22)27/h14-20,22,26-27H,4-13,25H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=CMLFOLAHSUCHJD-XYHWQZJYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341833 SCANS=166 54.508419 396450.4375 55.055149 1321623.25 67.055008 2437220.0 69.07058 1161650.875 74.09581 432840.375 77.678978 477275.15625 79.054848 2564492.5 79.195969 419129.46875 79.444702 410274.0625 80.417389 483447.21875 81.070503 10474741.0 83.08606 3115490.25 85.065422 1372980.25 91.054733 3004507.75 92.547813 1088379.875 92.554001 2389656.75 93.07029 9180145.0 95.085983 12024409.0 97.065437 471162.125 99.044441 1689195.375 101.060013 2459904.5 105.070183 9629381.0 107.08577 12873580.0 109.064987 1095035.0 109.101433 12226108.0 117.070503 805279.9375 119.08564 12600843.0 121.101273 11864461.0 122.096947 656287.625 123.079933 553329.9375 123.11702 2371074.25 127.075684 1420671.25 131.085083 3511071.5 133.065247 593664.0 133.100983 10903529.0 135.08078 634726.25 135.116684 12684892.0 135.126175 939178.125 137.096649 934360.25 141.090454 662514.0 143.085739 525713.625 144.255463 577080.4375 145.101028 5836822.0 147.116638 14941939.0 149.096237 1693603.25 149.132278 10069719.0 153.091232 1509686.375 155.085373 682900.125 157.101593 2022504.0 159.116592 6761877.5 161.09642 1084858.0 161.132263 10058284.0 163.111664 846561.875 163.147842 5197780.0 165.09108 572165.0625 165.126862 507849.09375 167.106689 2980283.75 169.101212 1547627.875 171.116867 1484078.875 173.132538 4780821.5 175.112198 1659059.0 175.147751 7225330.5 177.127396 1903213.75 177.163528 1124079.625 181.122147 2131237.75 183.116653 1283409.875 185.13208 2435421.0 187.147842 3790085.25 189.127655 1239459.625 189.16391 2676650.0 191.143341 743739.0625 193.122223 2860349.75 195.137787 3207515.5 197.132965 1101314.625 199.148239 1759829.0 201.163513 5270895.0 203.142029 895091.5 203.179886 1968958.625 205.125076 581512.125 205.158356 559786.875 207.137833 1863857.875 209.153854 826596.125 211.148636 3489195.0 213.163116 1221903.75 215.179123 7729452.5 217.158142 601137.3125 217.194733 1645724.875 221.152954 4817867.5 223.168427 901721.75 225.164124 1546447.875 227.180908 579145.6875 229.158112 1766931.875 229.194458 2490587.25 232.888016 546373.3125 233.152893 705767.75 235.168762 2136961.75 239.178101 681462.6875 243.175125 1136703.125 243.209671 2813228.0 247.168823 5788821.0 249.184998 2841511.25 261.184814 4049359.5 263.200653 2745145.0 273.185059 524982.375 275.200012 3792998.75 287.201019 1026122.6875 301.215393 1856966.625 311.271912 671600.5625 313.217896 648811.25 315.231262 1131751.625 321.25766 2778026.5 324.360565 575529.9375 339.266663 3888732.75 355.262115 1457609.75 357.278107 33224780.0 371.305664 1932317.75 372.28891 8344764.0 389.315491 138673248.0 407.326019 18962684.0 425.334778 2096060.75 425.424988 588690.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341834 PEPMASS=500.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O3/c1-19(5-8-27(35)36)23-6-7-24-28-25(10-13-30(23,24)3)29(2)12-9-22(15-20(29)16-26(28)34)33(4)14-11-21-17-31-18-32-21/h17-20,22-26,28,34H,5-16H2,1-4H3,(H,31,32)(H,35,36)/t19-,20+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=UNBRXACGGHQEKI-RWZVJDTPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341834 SCANS=167 53.81982 6566.984375 55.817989 23185.490234 55.821049 187695.96875 60.92894 4732.088867 67.05484 16198.108398 67.174583 4767.262207 68.050102 17712.296875 68.058327 6045.047363 69.053383 4865.322266 69.07045 5725.515625 79.054733 8996.150391 80.05014 5197.053711 81.070503 32551.433594 82.073792 11660.014648 83.086021 11568.458984 85.065247 7945.734375 90.749634 4543.687988 91.054703 9537.558594 92.058037 8116.962402 92.551643 25578.044922 93.070183 25049.09375 94.073647 11738.161133 95.085907 43403.796875 96.089211 26227.158203 97.076393 270704.25 98.073341 14664.001953 98.079613 85473.867188 99.083 7377.447754 101.059608 10177.076172 105.070152 27941.076172 106.073502 14096.875977 106.320213 4379.64502 107.085876 36374.660156 108.088913 17846.519531 109.067123 3202.826416 109.076248 742281.8125 109.092453 8038.085449 109.101196 43393.582031 110.073112 25316.433594 110.079567 336416.4375 110.104691 32144.201172 111.076302 8247.485352 111.083031 31007.851562 119.0858 37719.84375 120.089203 25811.720703 121.093407 6536.40332 121.101097 33398.664062 122.104584 21393.158203 123.116882 8984.732422 124.086769 8223.50293 124.120956 4419.208008 125.595169 8902.144531 126.102547 742611.8125 127.106262 301964.53125 128.10939 21255.701172 131.085342 8091.186035 132.088959 9224.473633 133.101501 32202.710938 134.10408 28655.439453 135.107452 7669.3125 135.116974 21682.164062 136.120132 21284.976562 145.10112 10398.65918 146.104599 13541.225586 147.11705 34558.804688 148.120148 32237.0625 149.122162 6625.267578 149.132217 14713.1875 150.135864 17285.488281 151.138947 4818.15625 157.101486 9917.700195 159.116837 20562.53125 160.12001 17456.042969 161.132248 19566.990234 162.136017 20492.712891 164.150681 9693.328125 168.993225 5301.057129 173.132568 9734.353516 174.136459 10226.344727 175.148041 5026.893066 176.151947 8578.167969 185.13179 5279.750488 186.135757 6196.352051 187.147186 6973.541016 188.15065 7344.590332 201.16304 7148.784668 212.152039 10898.328125 215.179031 5732.635254 216.183685 10425.47168 230.16243 5104.166992 248.172455 5987.540527 248.430359 4760.160645 248.985977 6270.214844 272.147827 5486.23584 276.202087 5744.628906 388.311737 8241.251953 457.567169 5465.411133 482.370758 9279.344727 484.379791 140278.734375 500.373444 7460.794434 502.23407 24477.919922 502.389801 3642391.25 502.543182 22986.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016341835 PEPMASS=500.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O3/c1-19(5-8-27(35)36)23-6-7-24-28-25(10-13-30(23,24)3)29(2)12-9-22(15-20(29)16-26(28)34)33(4)14-11-21-17-31-18-32-21/h17-20,22-26,28,34H,5-16H2,1-4H3,(H,31,32)(H,35,36)/t19-,20+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=UNBRXACGGHQEKI-RWZVJDTPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341835 SCANS=168 51.770061 25232.986328 52.07674 26272.523438 55.055 47114.394531 55.568611 24063.738281 55.59515 135318.765625 55.598171 1052517.375 63.23082 31778.488281 67.054993 149538.03125 68.050194 210414.34375 69.070419 42104.230469 79.054893 100283.789062 81.070412 373544.375 82.065483 50657.550781 83.086052 130237.054688 85.065392 47883.378906 91.054779 91474.039062 92.554153 95689.742188 93.070297 307087.21875 95.085854 437394.96875 96.068802 35455.011719 97.070107 57302.296875 97.076439 1586797.875 97.081261 21584.125 99.044563 63509.621094 101.059937 57477.933594 105.070236 285169.9375 107.085869 405209.5 109.076286 9346260.0 109.091797 38845.578125 109.101242 444770.28125 116.097961 29127.554688 119.085602 369222.78125 121.101196 370283.28125 123.116791 106934.34375 125.093552 58660.085938 126.102623 8807233.0 127.075302 38667.597656 127.446373 30728.785156 131.085449 130824.898438 133.101089 450353.0 135.080002 39366.921875 135.116714 349929.0 143.085526 55913.179688 145.100952 250110.5625 147.116714 588456.8125 149.095856 34934.421875 149.132156 286223.5 153.091187 37666.695312 155.084076 37647.757812 157.101257 37695.710938 159.11676 217814.25 161.132248 337654.0625 163.11203 44166.417969 163.147812 140511.234375 167.106339 35767.484375 169.101379 64584.949219 171.117188 41238.039062 173.132278 97522.882812 175.111542 43520.140625 175.148224 140646.3125 177.127823 34561.8125 185.132294 98683.304688 187.148071 161159.609375 189.1633 39926.621094 193.121735 68735.554688 195.138474 48464.175781 197.132477 46049.835938 199.148697 51702.027344 201.163361 133984.84375 203.142792 43239.398438 207.137894 75680.554688 211.148193 118163.59375 215.178909 102808.039062 221.153473 101365.6875 225.162735 69215.914062 229.195862 36443.445312 235.168457 42319.597656 243.174667 35587.070312 247.169617 122648.070312 261.18457 130690.171875 321.258423 44330.03125 357.277191 97959.929688 357.558899 31578.255859 431.576172 35408.4375 482.373169 129763.882812 500.383972 19990628.0 500.50528 115347.226562 500.536011 137371.5625 500.579315 66877.578125 501.387268 42741.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016341836 PEPMASS=544.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49N3O5/c1-18(5-8-27(36)37)22-6-7-23-28-24(10-12-31(22,23)3)30(2)11-9-20(13-19(30)14-26(28)35)33-25(29(38)39)15-21-16-32-17-34(21)4/h16-20,22-26,28,33,35H,5-15H2,1-4H3,(H,36,37)(H,38,39)/t18-,19+,20?,22-,23+,24+,25+,26-,28+,30+,31-/m1/s1 INCHIAUX=WDDIOJWWHCXOTH-QWUGZJLGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341836 SCANS=169 52.765221 2010.619629 58.484581 3349.373291 60.019691 2625.543945 60.485729 4578.125 61.398319 2485.259033 79.565781 2514.940186 79.993477 2502.424805 83.060806 10666.572266 92.55191 19524.724609 96.068588 9778.522461 97.076447 44424.550781 109.076241 27621.150391 110.071739 4773.777832 110.796516 2980.580566 124.086983 42992.078125 126.102661 12874.266602 149.132812 3185.392578 153.065994 16066.248047 155.014221 3288.128418 170.091949 18034.150391 209.954086 2807.288818 315.014587 3242.30249 390.722382 3206.25293 482.372681 28744.982422 500.382538 4591.337402 526.363831 56324.566406 544.374023 111708.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016341837 PEPMASS=544.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49N3O5/c1-18(5-8-27(36)37)22-6-7-23-28-24(10-12-31(22,23)3)30(2)11-9-20(13-19(30)14-26(28)35)33-25(29(38)39)15-21-16-32-17-34(21)4/h16-20,22-26,28,33,35H,5-15H2,1-4H3,(H,36,37)(H,38,39)/t18-,19+,20?,22-,23+,24+,25+,26-,28+,30+,31-/m1/s1 INCHIAUX=WDDIOJWWHCXOTH-QWUGZJLGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341837 SCANS=170 53.596958 23671.978516 55.598061 5247.36377 56.050072 6347.141602 58.48465 14194.014648 60.48254 11100.199219 60.485889 74835.828125 67.055092 4645.033691 67.569122 4628.606934 68.050133 4646.047852 70.065331 4777.491211 77.210167 4406.689941 79.05484 6597.851562 81.07048 11365.012695 81.848763 4998.177246 82.408493 4739.458984 83.060944 103741.289062 83.08564 4617.625488 91.054527 5775.141602 92.552727 23959.259766 93.070183 11308.407227 95.060951 24535.269531 95.085991 13536.81543 96.068588 181290.140625 97.076447 398636.65625 97.081459 6519.514648 105.070091 12495.210938 106.064934 6871.907715 107.085876 23186.210938 109.076286 396445.6875 109.083946 11761.069336 109.101807 8402.954102 110.071663 51316.117188 119.085587 11174.616211 121.101189 10532.914062 123.055237 8426.333008 123.11692 5452.778809 124.073807 6824.069824 124.086983 508778.78125 125.071159 14548.271484 125.094582 21871.765625 125.681717 4682.65625 126.102608 225261.328125 131.551941 4824.509766 133.10144 10596.824219 135.055267 9335.104492 135.116745 11987.863281 141.06575 21506.892578 145.100876 7183.890137 147.116776 19826.037109 149.133347 8078.692871 153.06572 180234.734375 159.11673 7091.083984 161.132584 8594.839844 170.092255 86663.007812 201.163986 8209.869141 211.148285 7076.388672 215.17952 5519.345703 247.170303 11814.301758 270.044189 5249.715332 275.330963 5067.950195 283.905151 4676.98291 311.144989 5083.919922 357.280151 7938.512207 386.304565 18171.207031 464.364594 8087.926758 482.300781 6939.94043 482.373444 459944.0625 500.383789 118816.085938 508.351929 12454.419922 526.363464 242220.6875 544.37384 1399097.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341838 PEPMASS=466.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=CMSOEYHOMZHNPU-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341838 SCANS=171 51.81216 6875.354492 51.81477 63986.910156 55.055 10699.391602 59.061111 3527.572998 61.011509 14712.628906 67.055 24467.566406 69.070534 8429.59082 75.026802 6843.012207 76.192192 2782.0979 76.901047 3068.504883 79.055061 16361.510742 79.059273 2773.6875 81.070427 60975.546875 83.086021 21659.306641 85.065338 10788.307617 89.848824 2548.602051 90.037827 3267.809082 91.054779 16069.793945 91.087067 17213.111328 92.053284 119809.078125 92.552727 14083.586914 93.070251 47565.214844 95.085953 83499.9375 97.101196 4241.924805 99.044327 8954.404297 101.059967 11236.408203 105.070267 50587.320312 107.085777 60976.878906 109.064774 6342.334473 109.101372 86858.5625 109.544807 2906.393555 117.069649 4580.297363 119.085541 68577.34375 121.101242 67493.070312 123.080643 4182.852051 123.116852 12200.892578 127.075256 4784.08252 131.085541 15190.571289 133.101151 67253.617188 135.080124 6173.757324 135.116638 66707.453125 137.095917 4518.638672 137.132477 4954.70459 139.075027 4359.877441 143.085464 8590.484375 145.100906 31133.068359 147.080475 5914.783203 147.105438 6123.497559 147.116562 88718.4375 149.096222 6341.134766 149.132462 55044.042969 153.090622 11237.056641 155.085693 3948.767822 157.101044 8436.395508 159.116562 37715.09375 161.132233 66426.304688 163.110565 6567.679199 163.147995 30886.148438 165.090378 3000.710449 165.127899 4041.969727 167.106491 9811.557617 169.101135 8982.879883 171.116638 9603.875977 173.133026 18064.933594 175.111511 8790.595703 175.14798 36294.132812 177.127426 11885.068359 177.163147 6250.592773 179.105698 3638.233887 181.121796 12971.904297 183.11615 9504.986328 185.132019 16088.441406 187.147812 25249.726562 189.127136 5234.635742 189.162964 14687.333008 193.122513 20077.873047 195.137451 14570.686523 197.132584 8001.357422 199.147858 7336.135742 201.163498 37870.742188 203.142502 10037.251953 203.179077 12502.754883 205.158752 3917.830078 207.137527 16831.330078 209.153107 4223.80957 211.14801 30300.041016 213.164673 5777.361328 215.179199 42763.683594 217.195404 10304.236328 221.152695 17973.244141 223.16835 4108.994141 225.163605 17390.955078 229.158203 13586.494141 229.195557 14218.482422 233.153122 4304.050293 235.169128 11802.298828 239.178558 3633.518799 243.173492 6709.229492 243.210129 9616.214844 247.168945 41832.535156 249.184464 9289.72168 255.211502 3859.792725 257.190308 4743.190918 261.184845 27418.189453 265.196869 3973.342041 275.200287 22865.845703 289.217072 5180.057617 301.21521 3921.594727 311.273041 11792.8125 315.231018 7490.205078 318.867584 3558.116455 321.255432 11861.748047 339.267944 6345.903809 357.277802 78918.007812 386.616394 3259.442627 388.320679 22938.685547 404.386078 3262.1875 406.330566 12806.973633 448.318146 43746.835938 466.197662 7694.282715 466.333557 1203942.875 467.336121 4944.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016341839 PEPMASS=466.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=CMSOEYHOMZHNPU-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341839 SCANS=172 51.81221 73015.039062 51.81493 505087.4375 54.810669 27716.646484 55.055061 73575.46875 67.054977 110319.421875 75.026978 8690226.0 79.054993 83299.710938 81.070511 386362.875 83.086182 111361.117188 85.065567 66482.445312 86.628304 30648.904297 91.054863 89945.335938 91.780083 29480.513672 92.053322 443559.53125 92.552147 185263.9375 93.070343 257222.25 95.085938 400468.59375 99.044693 68124.796875 101.06012 83041.554688 101.679337 33159.535156 105.070183 347765.5625 107.0858 397531.21875 109.101448 411894.625 110.280312 29691.003906 119.085648 414610.71875 121.101288 401519.0625 123.117088 101467.023438 127.075256 45220.433594 129.069244 36795.765625 131.085815 120149.921875 133.101074 402602.59375 133.10994 43916.320312 135.11676 417955.4375 145.101273 223111.640625 146.672394 36121.707031 147.116623 515161.53125 149.132355 351127.46875 153.091263 43683.5 157.101547 56854.941406 159.117081 186139.796875 160.124023 43810.761719 161.132095 485879.0 163.111008 34835.121094 163.147919 235612.859375 169.100754 61395.851562 171.116516 50561.234375 173.132675 99834.296875 175.112549 42239.660156 175.147781 219746.90625 177.126587 37487.644531 177.163483 41951.191406 183.117126 84551.9375 185.13208 81426.335938 187.148056 174014.828125 189.126953 77267.4375 189.164093 111838.40625 193.123352 93523.320312 195.137543 80001.242188 197.131912 56117.828125 199.148712 44097.421875 201.163101 200082.109375 203.142853 35452.75 203.179153 40434.855469 207.137024 78082.101562 211.148041 83242.375 215.179459 208500.90625 217.195755 68139.296875 221.153305 129358.398438 225.164062 58408.933594 229.158829 89137.6875 229.195786 72677.742188 234.646942 37219.960938 235.16954 56706.441406 247.169083 222337.1875 261.18512 157315.65625 269.451294 32196.048828 275.200653 115654.507812 276.897186 31580.515625 289.215576 53201.324219 311.273682 40685.804688 321.257507 75356.085938 333.734039 39768.0 339.26825 71132.023438 357.278015 541386.625 357.319885 50959.570312 448.323853 995335.3125 466.334381 10350399.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341840 PEPMASS=466.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C27H47NO3S/c1-17(5-8-24(30)31)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-14-32-4)15-18(26)16-23(25)29/h17-23,25,28-29H,5-16H2,1-4H3,(H,30,31)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=CMSOEYHOMZHNPU-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341840 SCANS=173 51.81477 7851.771973 61.011398 2271.491943 67.054848 3768.782715 73.95192 2347.273193 78.037949 13974.577148 78.420273 2572.113281 79.054749 6445.456543 81.070488 14324.578125 83.086159 3811.845703 91.054581 3661.224609 92.550232 11782.842773 93.070312 9634.771484 95.086037 20690.767578 99.080177 3213.083496 105.07003 13935.222656 107.085747 19786.615234 109.101379 21468.886719 115.075546 10831.205078 119.085533 14307.320312 121.101593 18581.941406 123.117523 3514.651123 133.100784 18522.142578 134.042694 2560.443115 135.116791 16130.90625 138.38089 2491.393066 143.085373 3849.807373 145.101395 10977.525391 147.116379 26808.289062 149.132538 15847.270508 157.101349 4593.498535 159.116791 12584.507812 161.132599 19515.013672 163.111298 3308.264648 163.147858 7535.207031 169.102142 2976.848877 173.132141 6514.104492 175.111145 5843.226074 175.14859 8032.611816 177.12735 3457.556152 183.116226 3673.523193 187.148529 8940.203125 189.129364 3243.578125 189.163879 3749.749268 193.122147 4884.253418 199.147659 2992.092041 201.163803 9634.203125 203.142609 3576.748535 203.17952 3387.19458 207.13739 4203.146973 211.148087 6877.794434 213.163986 2635.023926 215.179184 14640.360352 217.157074 3308.657715 225.164459 4123.4375 229.159225 6721.080566 229.194534 6511.86377 231.17247 2814.950195 235.169861 3349.435547 243.210815 3118.048096 261.184692 5458.395508 275.200836 5229.435059 289.214447 4501.811035 295.076691 2853.58667 311.272919 4342.216797 320.311523 2885.13916 321.257568 5760.040039 371.294037 30897.962891 388.322968 4093.268311 448.323944 99294.039062 466.334625 141215.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341841 PEPMASS=505.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C30H52N2O4/c1-19(7-10-27(35)36)23-8-9-24-28-25(12-14-30(23,24)4)29(3)13-11-22(17-21(29)18-26(28)34)32-16-6-5-15-31-20(2)33/h19,21-26,28,32,34H,5-18H2,1-4H3,(H,31,33)(H,35,36)/t19-,21+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=GFFMNLVIGIDAKJ-LRRCUWOMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341841 SCANS=174 50.908691 5618.716309 54.119381 5445.561523 54.15416 24087.789062 55.054932 5490.949219 55.599709 5414.626953 56.15242 14938.992188 56.155369 61842.359375 67.054977 13478.609375 72.04496 20095.642578 72.08149 43653.886719 79.05452 8825.667969 81.070358 27436.193359 83.086128 12919.72168 91.054558 9367.117188 91.783257 5931.887695 92.547798 9941.020508 92.554169 23342.429688 93.070297 30264.517578 95.085938 37389.46875 99.044388 6874.131348 101.060333 7060.958984 105.07016 21120.228516 107.085678 48516.179688 109.101517 34069.449219 114.083397 11803.415039 114.091553 410370.84375 119.085716 50446.101562 121.101143 36687.199219 123.080994 7255.231445 123.116989 12500.986328 131.085205 10002.449219 131.117783 297596.65625 131.127808 8559.777344 133.100906 51711.511719 135.11647 41526.042969 145.100647 19154.011719 147.116577 41307.375 149.095367 7141.447266 149.132339 28401.689453 159.116241 15887.211914 161.132034 40787.488281 163.1483 19645.839844 165.829498 6360.038574 173.132202 15636.522461 175.148453 14489.073242 185.132019 6223.214355 187.148407 20807.175781 189.164398 7906.805176 197.132874 9114.352539 201.163239 13851.394531 211.148315 18348.669922 215.17926 20350.550781 221.15332 11410.09082 225.16246 7540.96875 247.168335 19928.126953 261.185577 12335.544922 357.278015 22106.898438 393.773041 7160.902832 426.035156 6902.780273 487.388641 456406.0 505.3992 1265762.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341842 PEPMASS=505.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C30H52N2O4/c1-19(7-10-27(35)36)23-8-9-24-28-25(12-14-30(23,24)4)29(3)13-11-22(17-21(29)18-26(28)34)32-16-6-5-15-31-20(2)33/h19,21-26,28,32,34H,5-18H2,1-4H3,(H,31,33)(H,35,36)/t19-,21+,22?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=GFFMNLVIGIDAKJ-LRRCUWOMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341842 SCANS=175 50.037201 10357.354492 51.88142 11435.726562 52.654121 12866.328125 54.242119 12805.766602 55.055069 24456.658203 56.152401 26152.792969 56.155392 228174.953125 67.054779 42899.0625 69.070503 20743.189453 72.045143 71021.109375 72.048347 13540.491211 72.081421 200181.875 76.445671 13407.854492 79.054787 37182.035156 81.070473 134486.546875 83.086067 31426.273438 88.425034 13150.638672 91.054863 22878.814453 92.553909 66295.21875 93.070374 89303.109375 95.086029 125522.84375 98.632317 14649.359375 99.044693 20339.664062 101.060173 15652.858398 103.956673 15615.507812 105.070183 84409.101562 107.085869 127889.429688 109.101387 121697.046875 114.091553 1661023.625 114.099922 35887.519531 114.473473 15507.208984 119.085503 148135.078125 121.101173 124485.484375 123.116661 26782.71875 126.347343 17031.300781 131.08493 27737.839844 131.117859 1150379.125 133.101151 126622.539062 135.116638 138207.046875 143.086212 28589.947266 145.101089 65559.429688 147.116501 213496.421875 149.096024 25237.550781 149.132507 124918.007812 153.090683 24277.001953 157.101135 16180.831055 159.116409 76931.59375 161.096527 20565.779297 161.132187 144646.984375 163.148163 54932.195312 167.106781 26947.570312 169.101135 30425.660156 173.13237 46987.726562 175.111664 38144.636719 175.147903 69232.375 177.127716 18361.099609 177.163651 17200.769531 179.106308 20464.275391 181.121933 30127.095703 185.132126 22713.474609 187.148468 56252.9375 189.127365 19430.482422 189.163864 23546.648438 193.122421 29927.390625 195.138321 19833.912109 201.163589 72153.914062 203.142731 30554.603516 203.179398 18808.453125 211.147964 61380.507812 215.179245 61029.695312 221.15303 42752.171875 225.163651 20024.214844 229.158264 25839.205078 229.195663 23485.802734 235.168945 21628.707031 247.170425 69407.992188 249.184296 23657.212891 261.183502 69572.21875 275.198761 29289.648438 357.278168 83123.78125 487.388184 209061.25 505.244904 22527.185547 505.399231 4337848.5 506.400787 18718.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016341843 PEPMASS=450.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO4/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-4-14-29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=KUJQSHDETRFWJN-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341843 SCANS=176 50.036968 28611.078125 50.03957 235278.0 55.055 25413.857422 58.065979 120197.53125 59.942211 8167.399902 67.054993 66032.367188 69.070503 16234.056641 76.076363 527053.4375 79.054741 26069.181641 81.07048 138608.234375 83.085968 40790.789062 85.0653 27136.853516 91.054604 24080.115234 92.548737 24027.136719 92.554672 24922.224609 93.070374 86398.132812 95.085938 153327.40625 99.044312 34426.84375 100.789513 10430.388672 101.059837 21595.09375 105.070183 109800.882812 107.085793 152435.34375 109.064972 20150.429688 109.101418 205987.21875 112.587631 10554.360352 119.085732 153293.359375 121.101227 153388.53125 123.080681 13367.193359 123.116882 38371.160156 127.075539 13599.585938 131.085556 35293.910156 133.101196 185585.09375 135.116669 157019.578125 137.095749 11766.238281 137.132874 11554.242188 143.085403 20974.427734 145.101089 85225.757812 147.116699 269599.96875 149.132278 125961.953125 153.090698 18682.460938 157.101059 17138.841797 159.116394 86130.273438 161.132278 165822.5 161.875183 11210.724609 163.110992 21705.173828 163.147827 63208.234375 167.105515 13517.0 169.10083 28775.548828 171.116669 22821.478516 173.13237 62730.441406 175.111374 15137.988281 175.14743 80370.609375 177.127304 26973.533203 177.163284 15243.083008 181.12114 17071.646484 183.116486 21868.416016 185.132141 33108.054688 187.148285 63185.796875 189.163712 37750.613281 193.122559 42666.453125 195.137665 41672.828125 197.132843 16843.701172 199.14772 26406.957031 201.163239 89659.515625 203.143234 23750.484375 203.179626 33221.875 207.138184 39022.160156 211.148209 72445.210938 215.144867 13808.694336 215.17923 85721.476562 217.159058 15603.730469 217.195114 29996.837891 221.153183 56941.792969 223.16893 13713.588867 225.164505 36205.910156 229.158493 27886.013672 229.194473 16237.638672 233.152695 13288.430664 235.169632 31848.951172 243.174973 22850.847656 243.209732 20217.117188 247.168228 95190.179688 249.184357 20494.949219 261.185028 78962.5625 275.2005 42021.855469 301.212799 12720.729492 311.272491 31866.109375 321.256989 32644.933594 339.270203 21033.667969 357.278229 215400.796875 359.280823 14031.069336 400.288635 14982.601562 408.327545 17427.042969 409.332153 36469.441406 432.346558 54866.980469 450.227844 27502.003906 450.357056 4401752.5 450.488831 37508.609375 451.360748 19057.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016341844 PEPMASS=450.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO4/c1-17(5-8-24(31)32)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(28-13-4-14-29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21+,22+,23-,25+,26+,27-/m1/s1 INCHIAUX=KUJQSHDETRFWJN-IGGACKMISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341844 SCANS=177 50.03701 59910.027344 50.03957 532210.75 55.055012 55474.988281 58.065941 204555.578125 58.618881 23933.101562 61.94651 20840.724609 62.185169 22059.904297 62.412701 20343.054688 67.055183 111828.226562 68.164169 24038.273438 69.070702 42082.851562 74.627258 19777.410156 76.07637 1126428.125 79.054771 84569.21875 81.066147 26434.912109 81.070488 322295.03125 83.086143 124217.0625 85.065224 42924.78125 86.050591 21564.181641 91.054787 73074.921875 92.553551 145790.71875 93.070236 280964.8125 95.08593 436869.71875 99.044357 41119.078125 101.059669 65928.234375 105.070213 268549.96875 107.079033 36664.050781 107.085716 398512.5 108.628632 22081.382812 109.101463 425066.0 112.587372 46808.199219 119.085617 418267.90625 121.101227 371132.25 123.080223 37420.890625 123.116913 80006.445312 127.075951 52759.261719 131.085571 86997.578125 133.101089 366893.65625 135.080566 37063.488281 135.116699 350582.15625 137.096542 25927.648438 143.085617 32865.316406 145.101181 218889.109375 147.116653 483952.46875 149.096085 56427.226562 149.132416 271512.3125 151.111465 26909.917969 153.090958 48145.953125 157.100937 42888.5 159.116684 212673.921875 161.132156 359242.34375 163.111832 48788.328125 163.148148 143622.234375 167.106552 45205.296875 169.101105 44579.300781 173.132324 122395.929688 175.111801 70374.476562 175.147919 191996.203125 177.127411 45735.09375 177.163467 43322.320312 179.106369 48569.109375 181.122726 45091.378906 183.116531 33486.25 185.132629 77016.71875 187.111908 28141.333984 187.147919 126599.25 189.164398 54834.738281 193.122696 125075.875 195.137878 105744.414062 199.147919 45595.273438 201.163788 172325.015625 203.177734 25120.578125 207.138016 90742.617188 209.15361 48000.714844 211.147598 117678.367188 215.179153 233763.84375 217.195312 64506.648438 221.153275 106034.0 225.163544 74104.992188 227.178864 26389.388672 229.159088 54987.191406 229.195389 96883.328125 235.169464 53585.203125 239.177795 26053.269531 243.209976 69709.921875 247.169174 163184.78125 257.227081 33241.234375 261.184845 110094.328125 267.518494 26442.851562 275.200348 68930.070312 283.529175 26454.691406 289.215027 28311.957031 301.215607 32750.761719 311.27359 33287.027344 321.257446 32778.667969 339.271301 30201.753906 357.27713 280927.6875 390.321777 28772.876953 391.321289 117180.9375 432.34668 1287873.5 450.228302 63073.460938 450.357086 10355074.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341845 PEPMASS=463.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N2O3/c1-18(6-9-25(32)33)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30-15-5-4-14-29)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17,29H2,1-3H3,(H,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,27+,28-/m1/s1 INCHIAUX=IJSJSGOKHDXKSQ-XLBXKZNPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341845 SCANS=178 51.487549 10892.542969 56.360859 1954.221924 72.077332 3575.000977 72.081467 125499.648438 81.070168 2784.758545 89.071388 3534.085693 92.547913 7042.774902 92.554321 15156.610352 93.070381 5658.520508 95.085892 6037.612305 97.956978 2611.945801 105.070267 2845.075684 107.085854 5351.656738 109.101334 6339.085449 119.08567 5653.071777 121.100983 5901.65625 133.100891 6250.991211 135.116592 4658.521973 145.101273 4991.983887 147.116623 7993.885742 149.132004 4389.222168 159.116302 3134.053955 161.13266 5629.595703 195.139389 3469.718506 201.161423 3281.300781 211.147736 4283.13916 215.181213 3293.833496 215.879257 2597.005615 261.185364 2820.958496 303.034027 2879.71582 311.437805 2982.544922 357.278503 9398.141602 374.304291 8899.250977 424.662567 2985.250977 446.362274 110242.039062 456.831329 2686.220947 463.388794 224534.421875 463.456665 6623.854004 END IONS BEGIN IONS TITLE=CCMSLIB00016341846 PEPMASS=463.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N2O3/c1-18(6-9-25(32)33)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30-15-5-4-14-29)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17,29H2,1-3H3,(H,32,33)/t18-,19+,20?,21-,22+,23+,24-,26+,27+,28-/m1/s1 INCHIAUX=IJSJSGOKHDXKSQ-XLBXKZNPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341846 SCANS=179 51.48497 8726.25 51.487652 58705.082031 55.055279 3213.677246 62.105221 2626.88916 67.055023 10531.451172 69.070763 2947.593506 69.126221 2780.130371 72.081497 552111.75 79.054962 4692.63623 81.070503 23574.605469 83.086121 5716.460449 85.065483 4280.427734 89.071388 7374.542969 89.107826 12960.052734 91.054741 7197.037109 92.553841 9946.462891 93.070442 15440.989258 95.085953 29455.392578 99.044258 4173.777344 101.060333 4149.622559 105.070328 21455.888672 107.085762 29884.914062 109.101486 39228.054688 119.085823 22830.380859 121.101433 28771.523438 123.080353 4250.903809 123.116997 6727.567871 127.0755 6035.01123 131.085724 7602.890625 133.101212 31770.384766 135.116531 29659.138672 135.124985 3315.460693 138.328674 2677.481445 145.100616 14716.227539 147.08075 3985.833008 147.116608 45827.480469 149.096024 3530.763672 149.132385 25912.451172 152.029343 3370.22876 153.090851 4739.867676 158.026688 2872.624756 159.116669 19617.289062 161.132263 27465.617188 163.111511 3681.918701 163.14798 18334.277344 169.100861 6738.411621 173.132797 10400.496094 175.111862 4892.254883 175.148621 11720.478516 177.128311 3208.618652 181.122452 4991.477051 183.116638 3745.39624 185.132431 4863.234863 187.148224 11766.713867 189.163651 6085.997559 191.143692 3263.767578 193.12236 8099.754395 195.138184 7420.797363 199.147736 5647.089844 201.163559 16213.577148 203.067612 3154.644775 205.121719 3434.375 207.137894 9692.133789 209.153259 4861.739258 211.147964 14258.544922 215.179413 19980.142578 217.195465 4514.303223 221.154068 9859.855469 225.164429 9147.120117 229.15863 7122.31543 229.196457 5470.522949 235.169601 4228.798828 243.172897 4974.422852 243.210602 6414.662109 247.168457 17149.539062 249.184631 5479.437012 261.184998 19276.955078 263.804108 3054.174072 275.200226 9703.950195 285.723022 3182.330811 311.275391 4536.037109 321.25589 8224.141602 339.269012 6455.896973 357.278107 67633.148438 392.316101 13130.492188 446.297546 6493.253418 446.362244 244154.328125 446.426086 6654.48877 463.388763 1181773.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341847 PEPMASS=536.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO5S/c1-5-14-37-17-24(28(35)36)31-20-10-12-29(3)19(15-20)16-25(32)27-22-8-7-21(18(2)6-9-26(33)34)30(22,4)13-11-23(27)29/h5,18-25,27,31-32H,1,6-17H2,2-4H3,(H,33,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24+,25-,27+,29+,30-/m1/s1 INCHIAUX=FPBWEEPNJTVQFJ-AKTHKNOXSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch5_P6_C1_2.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341847 SCANS=180 53.411072 2499.356201 53.53698 2331.5896 55.055038 5428.008301 57.591919 5934.135254 58.056141 2696.113525 59.590481 2887.99585 59.593189 8717.272461 67.054871 13186.871094 69.070633 3779.773682 73.011322 61706.648438 73.659973 2889.044922 79.054672 6796.492188 79.985527 2916.967285 81.070503 25388.234375 83.086029 10108.845703 85.065262 3387.99707 91.054741 9457.649414 92.550407 15491.180664 93.070374 24621.195312 95.086014 33029.8125 99.044617 4636.212891 101.060112 3390.335449 105.070152 28431.572266 107.085861 37346.835938 109.101433 37267.617188 117.069763 2986.071045 119.085548 40298.078125 121.10125 31644.894531 123.080513 4448.304199 123.116638 7359.172852 127.075783 5076.507324 131.085876 10463.474609 133.101181 37588.222656 135.116653 31933.804688 143.085861 3053.262939 145.02298 6051.945801 145.031662 284431.15625 145.043655 6742.619629 145.101028 15997.072266 147.11673 47175.726562 149.096786 4767.128418 149.132736 30997.603516 152.950668 3147.820312 153.09024 3797.185303 155.086655 3794.434326 157.100815 5081.436523 159.116699 17927.041016 161.13237 29809.582031 162.058182 114288.390625 163.147995 20487.927734 165.091003 4199.006836 169.100876 9264.03418 171.11734 3710.069824 173.132812 12389.469727 175.147507 19365.974609 177.12825 5700.755859 177.164017 4172.739746 179.106888 4179.175293 181.121902 5366.441406 183.117111 7145.25 185.132187 8274.650391 187.148224 14646.818359 189.164001 7251.694336 193.122589 12371.797852 195.138229 11339.40918 201.163422 17941.564453 203.143616 6918.01416 203.180038 4422.712402 207.138123 8490.493164 207.411758 3737.650635 209.154175 3542.372559 211.148605 17041.353516 215.143433 3414.527588 215.178726 28582.941406 221.153137 17409.978516 225.163834 9135.75 229.158615 6719.212891 229.195801 7261.99707 233.154144 4695.101562 235.168732 8617.717773 239.178329 5053.143066 243.211624 6322.791016 247.168961 28143.140625 249.184235 4769.602051 257.227509 3915.678467 261.18399 18220.675781 275.200317 13511.302734 321.256165 8403.802734 339.268188 15270.276367 357.278229 87186.21875 369.97876 3255.288086 374.307709 15927.851562 472.323364 3773.080566 518.26825 2091.904541 518.328918 105122.164062 536.25769 6828.255859 536.340088 160734.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016341848 PEPMASS=516.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H46NO7P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=LLURGTZKBSBQGH-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341848 SCANS=181 50.610981 2311.407715 51.363701 2541.151367 53.365082 18974.654297 55.366261 14673.321289 57.364368 4957.978027 57.367432 33534.675781 66.998947 2781.269531 67.054932 4515.536133 79.054909 8690.987305 80.034897 3010.866699 81.07048 20318.1875 83.049507 3185.630859 83.085953 3608.883545 84.996819 2736.841553 85.065536 5154.498047 88.91761 3359.150879 91.054619 11527.768555 92.553032 14209.353516 93.070297 14603.083008 95.086151 20227.15625 97.00544 9292.414062 99.044563 3946.599365 101.060143 9305.729492 105.070183 33760.300781 107.085854 24076.023438 108.021103 6758.132812 109.005173 135075.359375 109.012817 4927.448242 109.101509 15427.37793 110.231903 3374.614502 117.070122 8773.298828 119.085541 30611.722656 121.10141 13954.380859 123.080711 5608.186523 123.116631 4551.479492 126.031509 705520.6875 129.069656 3120.263184 131.085373 30750.798828 133.101013 28130.890625 135.116776 12534.915039 135.396988 3564.156006 143.085663 22686.550781 145.100891 61923.023438 147.116638 29392.996094 149.132782 7905.256836 157.101074 32398.205078 159.116653 48332.648438 161.132263 15446.772461 164.046921 8360.291016 165.090973 3698.938232 169.101257 9259.619141 171.11673 27081.716797 173.132217 16644.730469 174.091248 7243.13623 175.147781 8191.515625 181.100845 5099.338867 183.11644 19630.917969 185.132126 31993.595703 186.14061 3825.670166 187.148193 13561.802734 193.123123 5658.947754 196.124725 3543.131104 196.32309 3484.321289 197.132721 12597.18457 198.142105 3981.422607 199.148071 47184.195312 201.163513 10151.557617 209.131454 12426.267578 211.14801 13136.205078 212.156265 4589.837402 213.162994 33921.371094 215.179504 10212.599609 225.163025 7687.094727 227.143463 19552.759766 227.178268 21446.841797 229.160049 5786.292969 235.148758 5132.093262 237.163315 11542.509766 239.179184 25850.501953 241.194473 8952.389648 245.153366 22198.019531 247.169067 11125.585938 253.19397 5640.37793 254.203156 25848.121094 255.174545 3949.625732 255.210602 8969.121094 259.170074 6857.769043 261.184479 7416.396484 273.184601 8720.007812 295.239044 3965.928223 299.198883 4690.285645 313.216553 8693.901367 319.241974 13142.043945 337.252472 9436.083008 355.21814 5904.101562 355.262421 123961.632812 428.404724 3702.891357 462.275909 50102.855469 480.286804 341988.5625 496.452606 3325.121094 498.297272 278644.96875 516.307922 621148.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341849 PEPMASS=516.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H46NO7P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=LLURGTZKBSBQGH-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341849 SCANS=182 50.643799 2181.308105 50.956329 1899.217529 52.716209 2118.29834 57.367531 10393.325195 60.096569 2382.353516 68.088547 2535.072754 71.743599 2613.125 71.97966 2520.188232 72.936829 2302.198242 79.054901 3707.584473 81.070229 5814.480957 83.086052 3041.855469 89.493713 2581.015381 92.550636 12265.323242 93.070503 4647.099609 95.060738 7260.969238 95.086021 7796.166992 97.005318 4354.736328 101.060501 3705.513672 105.070473 13068.280273 107.085869 11713.994141 109.005188 50904.03125 112.087173 9666.282227 119.085854 11571.416016 121.101463 3909.563477 126.031509 306032.9375 131.085297 7528.465332 133.101059 10566.148438 143.085251 4920.166992 145.100937 16127.290039 147.116791 14421.851562 153.953293 3149.678467 157.100983 6367.805664 159.116791 14525.227539 161.13237 3815.494141 166.540588 2773.49707 171.116364 3736.165283 173.133484 6635.265137 183.117142 3760.416992 185.133011 7927.730469 187.148285 4469.504883 199.1483 12912.207031 209.13446 3204.405029 211.148178 6684.14502 213.163681 12695.598633 221.072311 2714.249756 225.162811 4338.452148 227.143372 3292.659912 227.179764 5168.144043 239.179626 10938.776367 241.195404 4448.402832 245.155075 5168.511719 247.170029 5567.819824 249.970123 3022.480957 254.202667 4567.732422 261.182556 3279.039795 355.262543 48001.300781 480.287079 13817.061523 498.297668 27072.224609 516.226013 4106.290039 516.308289 199825.765625 516.378418 21908.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016341850 PEPMASS=542.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H47NO6/c1-18(9-12-27(36)37)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(15-20(31)16-25(28)34)33-29(30(38)39)19-7-5-4-6-8-19/h4-8,18,20-26,28-29,33-35H,9-17H2,1-3H3,(H,36,37)(H,38,39)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29?,31+,32-/m1/s1 INCHIAUX=AIMCSQPQWBRDAF-BVVQMBRESA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341850 SCANS=183 52.922939 4451.964844 55.054951 17287.183594 60.26046 8382.550781 61.814259 4883.128418 63.446609 4822.212402 64.882446 4906.433105 66.289291 5004.408203 67.054871 11469.701172 68.584633 5039.030273 79.054741 30621.103516 79.653839 5240.066895 81.070396 26772.435547 83.049637 7222.80127 83.085899 11718.086914 91.054459 11784.239258 92.549156 19331.640625 92.555344 12572.40918 93.070412 28964.015625 95.085907 38103.242188 99.04451 6357.424316 101.059937 23013.347656 105.070229 68410.109375 106.06546 52058.285156 107.049438 50773.375 107.085732 50007.75 109.101547 20757.076172 117.070084 13143.624023 119.085701 59651.125 121.101669 28791.011719 127.075783 6904.17334 129.069885 10784.998047 131.085495 45936.285156 131.560425 5984.086914 133.100983 55826.980469 134.566879 5374.664062 135.043945 473637.65625 135.116791 19407.162109 143.085358 20118.292969 143.63765 5954.035645 145.101074 93831.1875 147.11647 57169.847656 149.131897 8462.427734 150.05751 7506.270996 152.052353 11161.231445 152.070419 591983.125 157.100906 53149.324219 159.116608 88828.765625 161.132416 41627.035156 163.111588 9977.03125 169.101135 24400.271484 171.116562 30328.015625 173.132462 29566.513672 175.111923 6955.711426 175.147659 11113.538086 179.321213 6599.072266 183.116791 24266.416016 185.131836 47275.859375 187.110825 6872.276367 187.147812 21680.685547 197.131836 17904.503906 199.147995 70552.203125 201.163849 17622.619141 203.535767 6630.91748 207.138107 11636.077148 209.131134 26692.117188 211.147903 24156.189453 213.163315 60102.429688 215.179321 13535.353516 219.138794 6747.898438 221.15358 6034.646484 223.147369 9113.710938 225.163681 16438.001953 227.143127 27981.697266 227.178772 41101.433594 237.163055 14207.453125 239.178986 49969.433594 241.157944 7920.017578 241.194473 10319.662109 245.152649 52536.722656 247.168594 22708.779297 253.195297 8163.914062 254.201706 27378.642578 255.210007 14898.274414 259.169556 30070.59375 261.184418 22753.921875 273.184296 17383.818359 319.24118 20124.021484 337.25177 27992.769531 355.262451 397535.15625 355.296814 7038.401367 542.346863 123412.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016341851 PEPMASS=542.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H47NO6/c1-18(9-12-27(36)37)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(15-20(31)16-25(28)34)33-29(30(38)39)19-7-5-4-6-8-19/h4-8,18,20-26,28-29,33-35H,9-17H2,1-3H3,(H,36,37)(H,38,39)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29?,31+,32-/m1/s1 INCHIAUX=AIMCSQPQWBRDAF-BVVQMBRESA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341851 SCANS=184 54.12059 3053.098145 55.054951 12379.741211 56.25816 7920.677246 58.259258 8658.183594 60.260681 42865.921875 60.415421 3498.669678 63.740971 3431.976318 65.106117 3360.015381 67.026222 3807.212646 67.055107 23761.011719 69.070442 12574.536133 74.944946 3603.409912 77.03952 4569.907227 79.050171 4002.820557 79.054817 102418.445312 81.070511 62231.929688 83.049538 9353.185547 83.085953 20103.072266 85.06517 17547.382812 85.069649 3593.725342 91.054657 42646.554688 92.548759 13101.063477 92.555099 10558.863281 93.070374 67981.492188 95.049477 20348.970703 95.080437 5820.753906 95.085983 76198.710938 97.064621 4151.289551 99.044518 15835.743164 101.059929 30869.298828 105.070213 125460.1875 106.065422 161066.03125 107.049423 162913.203125 107.056618 9002.710938 107.079086 8175.876953 107.0858 114322.367188 109.065033 9305.379883 109.101433 58228.988281 117.069908 32834.839844 119.085617 120106.09375 121.064941 16959.400391 121.101242 72049.835938 122.096474 4614.65332 123.080582 16337.691406 123.11676 11571.288086 127.07531 9784.880859 129.069794 24116.589844 130.077347 6077.556641 131.085495 87210.609375 133.065109 5384.700684 133.101059 106129.640625 135.043945 1300804.875 135.065247 10947.431641 135.079132 6308.175293 135.116699 55019.5625 137.096359 9832.625977 138.090714 6700.065918 141.091019 7259.788086 142.07756 8384.805664 143.085342 72428.867188 144.09317 13430.214844 145.089249 5389.269531 145.101059 203329.34375 145.118698 4431.87207 147.080856 6383.291992 147.116638 149052.703125 149.096176 18156.951172 149.132538 25909.789062 150.058151 8186.666504 151.061401 4200.620117 151.110825 4480.518555 152.07045 1375867.375 153.054321 9514.855469 155.08548 16354.105469 156.092682 10248.067383 157.100937 110836.773438 158.108597 9747.78418 159.103256 6229.849121 159.116669 191925.765625 161.096344 8492.368164 161.132294 78170.578125 163.111481 13492.845703 163.147888 5432.755371 165.12767 8377.635742 167.10611 11340.981445 169.100876 34483.320312 170.109634 5414.209473 171.11676 94868.382812 172.124847 12050.751953 173.095703 7472.965332 173.132248 68563.242188 175.112244 12956.306641 175.147919 19517.333984 177.12738 11288.485352 179.105972 6558.50293 181.101151 12555.482422 181.121979 16106.676758 183.116547 58673.414062 184.124023 5704.139648 185.096786 8220.146484 185.132263 104764.867188 186.139114 8084.144043 187.111649 12619.863281 187.147598 47679.085938 189.127518 7650.535645 189.163406 10282.90332 191.107132 7399.824707 193.122345 20904.833984 195.116974 14195.739258 195.137878 12083.099609 196.125229 7506.056641 197.132095 40304.535156 198.140274 12997.947266 199.109802 5647.296875 199.128967 5995.262695 199.132614 3334.152344 199.147934 161392.953125 201.163498 34215.863281 203.141891 7180.822266 205.122391 4716.676758 207.13768 13415.800781 209.132294 48859.203125 209.151367 6999.414551 210.139481 6396.634277 211.147446 45084.105469 212.155487 10301.007812 213.129257 6257.373047 213.163345 111019.304688 215.142807 6511.169434 215.179565 25300.556641 221.152847 7801.836914 222.359344 4136.274902 223.147598 15984.450195 225.163589 26434.835938 227.143341 53275.433594 227.178848 85866.796875 229.158127 12393.624023 229.194809 6103.447266 233.153687 5855.617188 235.16922 10379.007812 237.163971 15083.249023 237.482346 4168.250977 239.179077 139370.90625 241.158447 11918.155273 241.194916 23622.042969 243.418976 4234.836914 245.153046 66869.804688 247.168762 32904.304688 249.163345 5501.759766 253.194412 11332.988281 254.202423 63525.574219 255.173386 10904.501953 255.210022 26220.865234 259.169464 32498.277344 261.184509 18060.123047 263.179169 7407.833496 271.1698 5899.523926 273.184753 39970.585938 277.192078 5853.198242 281.188446 4882.100586 287.199799 15300.416016 299.199982 13135.486328 309.255981 7736.742676 313.215454 19668.423828 319.241333 32729.830078 322.656525 4198.701172 337.252258 34666.261719 355.262512 516888.125 366.130524 6153.168945 373.272156 7573.408203 428.485809 4903.836426 460.319397 6833.918457 478.336426 6085.579102 496.345856 7213.634766 506.326477 144989.171875 506.399384 3475.94751 524.336609 159762.84375 542.346497 843684.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341852 PEPMASS=617.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H48N2O9/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-26(36)25(13-18)35(43)44/h5,8,13,17,19-24,27-28,30,34,36-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24+,27-,28+,30+,32+,33-/m1/s1 INCHIAUX=YFKASHWKVCWIEK-MYJBHSDRSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341852 SCANS=185 50.306061 2613.139404 53.059361 3183.56958 55.05505 5589.962891 61.277931 2969.499512 67.054848 11363.697266 69.070587 4593.274902 71.244087 2895.522461 79.054741 9784.137695 81.070381 29250.636719 83.086113 4988.510254 85.065071 6558.620117 89.752853 3384.203613 91.054733 18567.03125 92.55455 9221.676758 93.070442 26427.244141 95.086014 37475.375 97.101479 5005.507324 99.044327 9774.299805 101.059898 14177.258789 104.317886 3828.86792 105.070282 45931.402344 107.085869 42177.132812 109.064621 5694.15625 109.101761 22339.089844 111.080872 3871.767822 117.044899 6427.97998 117.069962 12711.654297 119.085709 58848.195312 121.101303 23503.486328 123.080681 5691.020996 123.116737 6555.234863 127.075081 6247.918945 129.070114 8164.127441 131.085693 43480.992188 133.101166 50219.660156 135.116913 22281.992188 136.039566 5425.395508 141.090927 3663.592773 143.085327 26634.933594 144.093033 6411.898438 145.101044 80755.375 146.109406 4064.895752 147.11673 71870.320312 149.095306 4437.129883 149.132141 6791.96875 153.722107 3845.912842 156.093979 4719.25293 157.100998 44234.132812 159.116806 98561.828125 159.541901 3735.197998 161.131973 23951.041016 167.106155 5168.920898 168.029099 16299.4375 169.101013 16790.449219 170.108536 3954.290039 171.116989 34721.347656 173.132324 37341.675781 175.111221 4636.195312 175.147461 9364.725586 178.22908 3601.998779 181.060562 220943.390625 181.100555 3341.473389 181.122269 8649.669922 183.116531 21012.492188 184.123276 3565.753174 185.132126 47451.53125 187.148224 22578.488281 189.16362 4034.865479 191.106796 3882.872559 193.122742 9999.446289 195.117203 5465.219238 195.137741 7364.547852 196.124924 8287.611328 197.132385 12376.094727 199.147797 86701.507812 201.163757 19323.839844 203.142578 6071.490234 207.137558 5001.108887 209.132629 29467.191406 210.040161 24173.347656 211.147827 29545.408203 213.163712 59054.519531 215.17926 15856.548828 221.153305 7899.89502 223.148346 8584.148438 225.163071 19931.613281 227.043121 7839.816406 227.065964 229814.75 227.143051 28210.503906 227.178848 50290.773438 229.158386 5184.008301 233.152908 6400.855957 237.163147 12353.625 239.179016 52276.847656 241.158249 5598.445312 241.19516 15045.713867 243.173599 5688.744141 245.153442 55007.179688 247.16864 23399.070312 254.202606 34051.484375 255.17305 4764.628906 255.210266 17376.041016 259.169464 25868.234375 261.18396 26262.339844 273.184082 17620.056641 287.201233 5812.811523 293.968933 3801.648682 299.199707 4695.94873 309.25708 5268.338379 319.241699 26857.158203 337.25177 35147.257812 355.262726 506404.375 355.308685 7246.176758 373.273682 6630.925293 521.300171 3505.004883 581.321289 4750.047363 617.340454 21608.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016341853 PEPMASS=581.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1 INCHIAUX=JUCPUGJYCPCDDN-IPOGVHRFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341853 SCANS=186 57.500229 2566.724609 58.694118 2576.12085 60.623211 3072.406738 64.598984 5282.417969 70.065811 5606.393066 92.552208 17227.935547 93.070396 4241.802734 95.086151 3793.114502 96.212303 3082.883545 96.841873 2795.317871 105.070473 6005.710938 107.085617 6322.03125 108.809517 2951.513428 117.069778 4996.128906 118.06514 3720.449219 119.08577 7873.179199 121.101341 4725.469238 131.072845 4138.606445 131.085754 4294.498535 132.064987 3185.477051 139.249924 2910.874268 143.073334 7024.102539 144.080704 10501.25293 145.100937 6970.411133 146.0961 3855.22168 147.116379 8401.389648 147.559692 2856.347656 159.067566 19163.642578 159.116867 7909.19873 160.075317 7607.854004 161.132065 7863.853027 162.091202 6457.39502 169.917862 2860.26416 171.116333 4678.38916 173.133087 4488.354004 174.078964 2295.843262 174.091156 265441.6875 185.131851 3510.686768 191.117584 11557.993164 195.730576 3599.647705 199.148819 3256.7146 207.138092 3249.325439 213.163605 5744.232422 234.911652 2975.666016 353.244598 3922.809326 355.262177 29269.365234 369.475769 4186.953125 402.299988 22058.330078 420.311188 23576.980469 522.338318 7112.463379 581.394226 102012.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016341854 PEPMASS=581.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1 INCHIAUX=JUCPUGJYCPCDDN-IPOGVHRFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341854 SCANS=187 55.054901 153639.9375 62.939178 38207.441406 64.595543 116700.054688 64.599182 1167009.125 65.368347 38758.539062 66.366257 44872.800781 67.054893 233480.484375 70.065804 322589.53125 70.06884 66969.703125 72.386719 44812.890625 79.054588 180329.40625 81.070412 541743.5 83.049881 60417.832031 83.085793 128753.367188 85.065048 132199.234375 91.054977 278474.875 92.553421 263642.0 93.070312 522991.15625 95.080238 78013.03125 95.085869 821196.5 99.044144 134461.75 101.059723 205232.90625 105.070091 895782.0 107.085693 774520.0625 109.064941 60412.535156 109.101341 305368.40625 115.054123 203799.984375 117.070084 377356.0 119.077682 66557.757812 119.085548 862335.5 121.101219 543284.125 123.080811 234242.765625 123.117058 85587.59375 127.074921 92405.882812 128.061966 58851.945312 129.069778 236891.0 130.064941 157263.71875 131.072739 829571.5625 131.085281 691460.8125 132.056824 60211.253906 133.05191 98548.078125 133.101013 816530.125 135.11673 305669.625 135.709732 44397.433594 137.09642 104969.835938 140.547043 49934.632812 141.069992 69399.53125 141.091034 112727.914062 142.065063 246925.953125 142.076614 100531.84375 143.072678 1728908.875 143.085175 823400.0625 144.080353 489512.0 144.093201 137800.875 145.100922 1654836.25 146.096222 150067.4375 147.068314 62500.121094 147.080261 229659.609375 147.116455 983913.0625 148.064468 72812.5 148.075317 857926.4375 149.095566 106008.953125 149.131973 166833.359375 155.08493 320787.59375 156.092987 100222.6875 157.100891 1256534.75 158.059982 95043.976562 158.108566 55263.324219 159.067581 5596955.0 159.103333 65619.84375 159.116577 1752881.375 160.075027 63451.222656 161.095947 75554.203125 161.131943 552179.0 162.091187 926995.625 163.111176 97410.398438 163.148148 61486.617188 167.107513 78857.867188 169.101151 832297.8125 170.108643 123735.59375 171.11647 897551.6875 172.123962 71542.0 173.083115 105501.679688 173.132034 513064.59375 174.059311 418784.03125 174.09108 60300708.0 174.122559 359888.125 175.11203 70642.257812 175.147598 97451.96875 181.100876 119629.695312 181.122833 60163.585938 182.108826 76056.171875 183.116501 1198860.0 184.12468 89735.679688 185.096176 130722.390625 185.132385 1151735.875 187.110855 100238.140625 187.147369 254370.234375 189.127197 70182.265625 189.163635 88227.320312 191.117767 781609.25 193.101349 94151.21875 193.12233 84654.898438 194.108719 87176.15625 195.116928 191207.1875 195.137817 100846.421875 196.124542 134977.046875 197.132294 734590.5 199.14772 1113689.375 201.163528 192527.15625 207.116776 98734.007812 207.136871 96843.367188 209.132492 585744.5625 210.139862 302775.53125 211.147675 747513.1875 212.154312 65461.871094 213.163284 853202.75 215.143036 60097.324219 215.178665 144783.171875 219.137955 56118.695312 220.123444 71813.023438 221.131805 101019.320312 221.152893 55797.917969 223.148483 274265.84375 225.12738 63191.4375 225.163254 753288.9375 227.143036 591529.6875 227.178375 518696.125 229.158447 101376.507812 233.152924 83203.296875 235.14798 552272.75 235.169937 86310.398438 237.162598 242191.828125 239.178864 816787.625 241.158127 105441.945312 241.19519 130401.023438 242.18837 53021.910156 243.137772 52739.792969 245.15303 1223252.625 247.168945 245268.25 249.163391 155045.578125 251.178635 105380.851562 252.188156 116114.023438 253.159256 293662.5 253.194931 147913.84375 254.202225 409160.96875 255.173553 90282.039062 255.210175 147802.328125 259.168335 315677.3125 261.161346 83512.65625 261.185486 191495.421875 263.178284 81538.375 265.193817 62492.875 265.600464 51137.152344 267.173859 57127.261719 271.16864 418236.1875 273.185364 177153.828125 275.178528 118630.882812 285.184418 160498.703125 291.209503 66467.882812 293.188446 69055.328125 293.223663 72262.554688 297.18512 269502.125 299.200775 114416.53125 311.199646 1042300.125 313.216278 115890.304688 317.225372 290718.3125 319.240417 237902.078125 327.231781 198078.171875 335.236267 344774.28125 337.251465 258583.21875 353.24646 1085593.375 355.262421 3944596.75 355.308533 54035.957031 372.289856 182615.75 373.271912 57725.335938 384.251648 176370.484375 384.288849 8374450.0 390.300568 150332.671875 402.299591 2645640.75 407.621979 61046.722656 408.309753 933387.0625 420.250854 120075.609375 420.309967 5897766.0 434.327515 84319.992188 545.375061 168056.359375 563.38324 526969.1875 581.393799 21128552.0 581.583557 165200.21875 582.397644 69752.585938 600.281738 62077.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341855 PEPMASS=581.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C35H52N2O5/c1-20(5-10-32(40)41)26-7-8-27-33-28(18-31(39)35(26,27)3)34(2)13-11-23(15-22(34)16-30(33)38)36-14-12-21-19-37-29-9-6-24(42-4)17-25(21)29/h6,9,17,19-20,22-23,26-28,30-31,33,36-39H,5,7-8,10-16,18H2,1-4H3,(H,40,41)/t20-,22+,23?,26-,27+,28+,30-,31+,33+,34+,35-/m1/s1 INCHIAUX=JUCPUGJYCPCDDN-IPOGVHRFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341855 SCANS=188 55.055 21117.957031 64.599167 95380.234375 67.054764 19727.919922 67.583511 8147.705566 69.94973 9487.655273 70.065666 35850.710938 72.724426 10600.643555 73.088867 9623.986328 79.054733 27093.787109 79.46801 9090.867188 81.070518 64125.882812 82.023331 8984.914062 83.049744 12760.145508 83.086212 10489.892578 85.065102 26787.865234 85.527634 9710.817383 91.054527 42997.289062 92.549316 48454.878906 93.070396 51774.75 95.085922 84712.484375 96.476723 8790.619141 99.044327 16581.367188 101.059883 24097.707031 105.07019 118437.75 107.085777 115994.960938 107.713303 8992.117188 109.064743 12849.456055 109.101318 50617.765625 115.053749 13005.685547 117.069847 43905.074219 119.085617 153371.359375 121.101372 56826.589844 123.080498 17848.662109 123.116829 18336.435547 128.061646 10104.413086 129.069641 21567.796875 130.066345 10233.848633 131.074402 54537.457031 131.08522 102758.15625 133.100937 108196.859375 135.116776 53417.941406 142.065155 15055.603516 143.072617 98555.679688 143.085083 58117.628906 144.080841 76080.53125 144.091507 14722.662109 145.101028 225466.625 147.080353 23214.443359 147.11673 136066.28125 148.07547 61181.679688 149.095947 18474.699219 149.132675 24721.988281 155.085419 21056.96875 157.100876 123812.601562 159.067673 354566.25 159.116669 196990.828125 161.132095 77071.453125 162.090759 82726.585938 165.127563 16831.576172 169.1008 45311.78125 171.116562 76093.703125 173.132095 72259.8125 174.091156 4922900.0 174.123016 34295.035156 175.095322 12310.62207 175.110321 17270.826172 175.14801 39021.726562 181.121552 22086.111328 183.116959 57012.851562 184.124756 10827.413086 185.132446 104662.414062 187.111221 11930.176758 187.147141 48229.179688 191.117905 291714.53125 193.121933 23191.974609 195.116592 12544.829102 195.138412 15640.610352 197.132034 47543.0 199.148041 173594.4375 201.163666 34038.660156 205.122177 11882.09375 207.137589 14263.506836 209.132233 57077.125 211.147537 70942.398438 212.155502 15117.43457 213.163193 155520.71875 215.14183 13735.469727 215.179291 25689.994141 221.153305 17965.486328 223.148041 26369.964844 225.162796 44913.289062 227.143311 58763.664062 227.178543 81775.726562 237.163269 34728.882812 239.178879 122069.53125 241.194443 28580.962891 245.15332 72613.953125 247.168976 43200.597656 249.162949 13446.662109 253.194214 13688.386719 254.202148 70093.234375 255.210632 30784.160156 259.169006 47697.914062 261.184998 27293.833984 273.184387 38990.648438 287.201385 12843.458984 299.199371 12353.648438 311.199097 17509.402344 319.242188 26824.443359 321.630341 9930.467773 327.231659 12151.299805 337.251007 45205.6875 353.24704 106302.710938 355.262573 702479.6875 384.288422 86425.679688 402.299652 255529.375 413.867126 11034.864258 420.309998 398326.40625 420.367218 12409.225586 420.712463 10016.488281 581.394043 1685126.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341856 PEPMASS=521.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=WLZHOKVEPRRGMB-MWLGNEHFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341856 SCANS=189 51.370831 3624.929199 51.373001 12840.791016 55.030159 3054.134521 55.054989 4129.298828 57.930679 8312.975586 57.933861 68465.03125 58.484039 2851.285645 58.775299 2780.475586 59.089169 2652.923096 60.05629 12435.892578 60.876331 3063.424561 63.23024 3439.529785 67.054588 3201.513428 72.077362 6373.091797 72.081467 219915.0 72.084839 3476.779541 72.085609 5638.422852 79.05484 6232.605957 81.070374 12101.666992 83.086113 3439.058105 91.054733 11736.90625 92.550369 15661.380859 93.07032 9971.374023 95.08577 15784.905273 97.076477 84368.171875 99.04438 3546.010742 101.059822 5042.785645 105.07032 28805.509766 107.0858 25738.939453 109.101379 12266.507812 113.199516 3257.874023 114.102783 948193.9375 117.069962 4793.052246 119.08567 30533.474609 121.101517 15318.453125 123.080566 7034.510254 131.085327 16840.882812 131.128983 33714.480469 132.065842 4068.844971 133.100876 19474.273438 135.116745 9947.270508 143.085464 13245.261719 145.100876 41604.933594 147.116821 28899.070312 149.132629 4419.760254 157.100967 15885.892578 159.116547 29408.46875 161.132278 15384.261719 169.100998 8240.005859 171.116867 15983.525391 173.132355 14916.404297 174.090881 5183.791992 180.348541 3443.909912 183.116531 7725.163574 185.132416 20667.589844 187.147903 8655.025391 195.117569 3368.728516 197.133041 10009.790039 199.147797 23839.865234 201.164261 3784.439209 209.132523 9658.486328 211.147797 14651.40918 213.163483 21962.111328 215.18045 3672.244873 225.163574 10722.357422 226.167877 4367.947754 227.142792 9532.708984 227.17923 15486.15918 237.163712 5189.280762 239.178528 19294.474609 241.194489 3713.517822 245.153687 9516.961914 247.169464 12353.637695 254.202576 12730.822266 255.211411 7094.906738 259.169647 8864.09375 261.18399 6127.460449 273.184265 9891.014648 319.243042 6667.274902 355.261688 63058.980469 384.62088 4152.328125 462.356964 246208.59375 521.241821 8952.740234 521.405457 1314146.125 521.567993 11562.882812 529.013306 3558.705322 532.830627 4242.777832 END IONS BEGIN IONS TITLE=CCMSLIB00016341857 PEPMASS=521.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)32-12-4-5-13-33-27(30)31/h17-24,26,32,34-35H,4-16H2,1-3H3,(H,36,37)(H4,30,31,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=WLZHOKVEPRRGMB-MWLGNEHFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341857 SCANS=190 51.370579 7109.609863 51.37294 19068.332031 55.02998 4619.964844 57.933861 75262.15625 59.43988 3486.223633 65.804718 2777.030762 69.058098 3653.873779 72.077408 4833.640625 72.081482 199577.640625 72.084892 3540.720459 72.085609 6302.697754 79.055206 4372.761719 81.070297 7695.947266 83.086403 4517.450195 91.054558 5420.535156 92.550484 17520.214844 92.555931 6117.344238 93.070503 3917.593018 95.085869 11070.888672 97.076408 61287.402344 105.070259 16974.183594 107.085808 9388.046875 109.101341 3985.98999 114.102791 695744.375 119.08577 16293.117188 120.373573 3464.106445 121.101227 8249.317383 122.101547 3883.32959 130.349182 6294.303711 131.085281 10865.901367 131.128738 8529.90918 132.065567 8241.795898 133.101151 15973.386719 143.085236 7988.817871 145.100998 20066.636719 147.116623 21403.304688 157.083435 3856.909668 157.101074 10759.19043 159.116638 20550.667969 161.132248 7457.070312 163.047302 3780.739258 169.099731 4207.05957 171.116562 10253.714844 173.132248 6482.027832 174.090515 4821.733887 181.122375 3997.32373 183.117477 3904.240234 185.132034 9060.584961 187.147415 4394.872559 197.132263 7950.546387 199.148773 11602.453125 201.163742 5646.036621 213.163635 12247.918945 227.144073 5001.125488 239.178925 20546.888672 245.153198 5679.612793 254.201797 6812.256836 255.210159 6371.456055 268.372681 5404.497559 355.260406 30636.238281 426.334686 6874.048828 444.345795 12838.134766 447.662933 4770.591797 448.60025 3942.406494 462.356995 382974.6875 468.360687 17155.160156 486.368164 4715.068359 504.377716 17242.269531 521.243347 9292.873047 521.405518 1456751.875 521.567505 11663.594727 END IONS BEGIN IONS TITLE=CCMSLIB00016341858 PEPMASS=521.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=WJLDQQKYRCCLFL-MWLGNEHFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341858 SCANS=191 51.370831 3624.929199 51.373001 12840.791016 55.030159 3054.134521 55.054989 4129.298828 57.930679 8312.975586 57.933861 68465.03125 58.484039 2851.285645 58.775299 2780.475586 59.089169 2652.923096 60.05629 12435.892578 60.876331 3063.424561 63.23024 3439.529785 67.054588 3201.513428 72.077362 6373.091797 72.081467 219915.0 72.084839 3476.779541 72.085609 5638.422852 79.05484 6232.605957 81.070374 12101.666992 83.086113 3439.058105 91.054733 11736.90625 92.550369 15661.380859 93.07032 9971.374023 95.08577 15784.905273 97.076477 84368.171875 99.04438 3546.010742 101.059822 5042.785645 105.07032 28805.509766 107.0858 25738.939453 109.101379 12266.507812 113.199516 3257.874023 114.102783 948193.9375 117.069962 4793.052246 119.08567 30533.474609 121.101517 15318.453125 123.080566 7034.510254 131.085327 16840.882812 131.128983 33714.480469 132.065842 4068.844971 133.100876 19474.273438 135.116745 9947.270508 143.085464 13245.261719 145.100876 41604.933594 147.116821 28899.070312 149.132629 4419.760254 157.100967 15885.892578 159.116547 29408.46875 161.132278 15384.261719 169.100998 8240.005859 171.116867 15983.525391 173.132355 14916.404297 174.090881 5183.791992 180.348541 3443.909912 183.116531 7725.163574 185.132416 20667.589844 187.147903 8655.025391 195.117569 3368.728516 197.133041 10009.790039 199.147797 23839.865234 201.164261 3784.439209 209.132523 9658.486328 211.147797 14651.40918 213.163483 21962.111328 215.18045 3672.244873 225.163574 10722.357422 226.167877 4367.947754 227.142792 9532.708984 227.17923 15486.15918 237.163712 5189.280762 239.178528 19294.474609 241.194489 3713.517822 245.153687 9516.961914 247.169464 12353.637695 254.202576 12730.822266 255.211411 7094.906738 259.169647 8864.09375 261.18399 6127.460449 273.184265 9891.014648 319.243042 6667.274902 355.261688 63058.980469 384.62088 4152.328125 462.356964 246208.59375 521.241821 8952.740234 521.405457 1314146.125 521.567993 11562.882812 529.013306 3558.705322 532.830627 4242.777832 END IONS BEGIN IONS TITLE=CCMSLIB00016341859 PEPMASS=521.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H52N4O4/c1-17(6-9-25(36)37)20-7-8-21-26-22(16-24(35)29(20,21)3)28(2)11-10-19(14-18(28)15-23(26)34)33-27(31)32-13-5-4-12-30/h17-24,26,34-35H,4-16,30H2,1-3H3,(H,36,37)(H3,31,32,33)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=WJLDQQKYRCCLFL-MWLGNEHFSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341859 SCANS=192 51.370579 7109.609863 51.37294 19068.332031 55.02998 4619.964844 57.933861 75262.15625 59.43988 3486.223633 65.804718 2777.030762 69.058098 3653.873779 72.077408 4833.640625 72.081482 199577.640625 72.084892 3540.720459 72.085609 6302.697754 79.055206 4372.761719 81.070297 7695.947266 83.086403 4517.450195 91.054558 5420.535156 92.550484 17520.214844 92.555931 6117.344238 93.070503 3917.593018 95.085869 11070.888672 97.076408 61287.402344 105.070259 16974.183594 107.085808 9388.046875 109.101341 3985.98999 114.102791 695744.375 119.08577 16293.117188 120.373573 3464.106445 121.101227 8249.317383 122.101547 3883.32959 130.349182 6294.303711 131.085281 10865.901367 131.128738 8529.90918 132.065567 8241.795898 133.101151 15973.386719 143.085236 7988.817871 145.100998 20066.636719 147.116623 21403.304688 157.083435 3856.909668 157.101074 10759.19043 159.116638 20550.667969 161.132248 7457.070312 163.047302 3780.739258 169.099731 4207.05957 171.116562 10253.714844 173.132248 6482.027832 174.090515 4821.733887 181.122375 3997.32373 183.117477 3904.240234 185.132034 9060.584961 187.147415 4394.872559 197.132263 7950.546387 199.148773 11602.453125 201.163742 5646.036621 213.163635 12247.918945 227.144073 5001.125488 239.178925 20546.888672 245.153198 5679.612793 254.201797 6812.256836 255.210159 6371.456055 268.372681 5404.497559 355.260406 30636.238281 426.334686 6874.048828 444.345795 12838.134766 447.662933 4770.591797 448.60025 3942.406494 462.356995 382974.6875 468.360687 17155.160156 486.368164 4715.068359 504.377716 17242.269531 521.243347 9292.873047 521.405518 1456751.875 521.567505 11663.594727 END IONS BEGIN IONS TITLE=CCMSLIB00016341860 PEPMASS=544.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=DVLPJQOWUIXUGE-RHGDXWNWSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341860 SCANS=193 53.911579 44486.492188 55.05489 208191.109375 60.47961 61982.941406 60.481178 108978.796875 60.484631 797421.25 60.771629 42334.398438 67.055107 280845.5 74.785759 52846.832031 79.054863 337882.71875 80.405548 46034.332031 81.07048 830817.4375 81.125687 45563.941406 83.049698 114744.609375 83.086021 217227.25 85.065247 202101.78125 91.054741 1176655.5 92.548538 243700.125 92.555038 198371.5625 93.070381 726647.3125 95.080307 83567.0625 95.085999 1048174.5 96.602524 44784.613281 97.065689 63803.863281 99.044617 157445.328125 101.060066 409560.96875 105.070183 1441175.875 107.0858 1335451.125 109.065063 245524.109375 109.101357 544552.6875 117.069893 363923.46875 119.049271 843343.75 119.085617 1673485.75 121.10144 817030.1875 123.080643 167808.1875 123.116837 175064.6875 127.075333 108750.4375 128.062805 72550.5 129.069855 178435.640625 131.085419 1064695.875 133.101212 1200147.375 135.08075 97915.554688 135.116684 599629.6875 137.038208 127213.148438 137.059586 18235694.0 137.0952 108159.632812 139.075348 76594.1875 141.091354 64773.070312 142.077698 90812.65625 143.085236 732421.5 144.092682 133337.765625 145.101089 2673609.5 146.108521 54849.492188 147.080093 54923.914062 147.116699 1795640.875 147.128433 87269.09375 149.096161 144991.109375 149.132401 396763.375 153.090942 109140.539062 154.08609 8246419.0 155.085632 112633.84375 156.093369 84935.460938 157.101059 1270043.625 158.10907 118092.570312 159.103195 81589.9375 159.116653 2246679.75 159.130463 62302.324219 161.132278 917513.625 163.111588 182022.5 163.147614 129732.335938 167.106598 131608.671875 169.100937 452147.0 170.108505 87164.1875 171.116669 1032540.4375 172.125198 62649.617188 173.097061 54005.894531 173.132446 993558.75 175.111221 208050.09375 175.148361 225046.90625 177.127869 78879.335938 179.106049 68741.226562 181.101349 165071.15625 181.122284 147558.140625 183.116653 680543.5625 185.096176 136693.359375 185.132187 1303045.5 186.139908 73996.953125 187.112228 115561.914062 187.148163 593594.6875 189.127136 78284.578125 189.163208 140601.890625 191.107269 91644.953125 191.143326 81825.804688 193.101242 61522.953125 193.122345 159621.390625 195.116806 113658.710938 195.137451 121094.992188 196.124252 102391.460938 197.132599 364146.625 198.139313 93508.515625 199.111267 59119.664062 199.147873 1728587.875 201.125809 58516.878906 201.163467 496115.78125 205.122314 51121.164062 207.137665 152271.5 209.132248 631716.875 210.140839 74541.054688 211.147598 812228.8125 212.156067 83616.492188 213.163406 1694942.375 215.144806 69982.851562 215.179047 335392.875 219.138977 63579.09375 221.153717 221649.4375 223.148453 219273.953125 225.163361 469308.8125 227.143951 567969.0625 227.178879 1041732.875 229.158508 249000.703125 229.19371 79746.34375 233.153717 133017.328125 235.147751 69403.78125 235.16954 84669.34375 237.164108 308130.78125 239.179138 1387484.75 239.202499 101095.53125 241.158661 217305.5 241.194672 326555.8125 243.173935 131402.75 245.153259 797368.6875 247.168945 655801.8125 249.162704 77945.453125 253.196091 102345.148438 254.202103 775215.1875 255.17392 106938.851562 255.210403 277842.4375 259.169067 503018.40625 261.184967 503343.34375 273.184326 542954.375 275.201752 68075.507812 287.199493 157198.421875 299.199036 105337.296875 309.258209 63760.914062 313.216339 60775.964844 319.241913 309673.4375 337.252716 456570.4375 355.262543 6388789.0 544.36261 14404509.0 545.36731 98900.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016341861 PEPMASS=544.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=DVLPJQOWUIXUGE-RHGDXWNWSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341861 SCANS=194 55.054981 224597.828125 55.057301 44108.59375 56.482239 48812.480469 58.483471 77119.601562 60.481232 236672.796875 60.48465 1931125.375 64.315163 44968.199219 65.039658 53994.664062 67.055031 385739.75 69.070679 93129.53125 79.054848 359255.875 81.070503 802654.375 83.049728 118943.773438 83.086082 233853.96875 85.065269 242020.046875 91.05471 1570650.125 92.552643 448155.875 93.070396 919069.375 95.049477 71846.171875 95.085991 1110204.25 97.064934 89055.671875 97.102074 75809.390625 99.044609 176866.75 100.158363 54234.4375 101.060318 322501.5625 101.06588 58798.785156 105.063187 59161.4375 105.07019 1338051.375 106.292107 56585.621094 107.085793 1427425.25 109.065117 230560.828125 109.101517 545615.25 115.076027 58018.878906 117.070221 350516.84375 119.049263 1188349.125 119.085663 1654397.625 119.094368 64910.585938 121.101257 992707.75 123.080544 226911.359375 123.11702 128319.101562 127.075546 101423.875 128.641998 59672.910156 129.069687 185737.828125 131.085388 1128922.875 133.101028 1409285.75 135.080811 141217.3125 135.11676 615039.9375 136.088196 75676.953125 137.018539 67268.671875 137.0383 127053.703125 137.042618 170769.9375 137.05957 28807284.0 137.081619 189474.078125 141.090698 58571.535156 142.077713 80984.429688 143.085464 866804.125 145.089233 73245.101562 145.101044 2544238.75 146.108963 62081.304688 147.116592 1745036.375 147.128525 100471.59375 149.096329 160201.734375 149.132126 332112.53125 151.11145 89231.570312 152.070526 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174248.5 209.132309 442715.0 211.147598 626175.625 212.155212 118498.695312 213.163391 1328722.0 215.143219 91390.03125 215.178528 365537.28125 221.153397 115894.734375 223.148407 143479.953125 225.162537 323213.6875 227.143326 583530.5625 227.178772 971327.125 227.20047 87447.851562 229.159592 115667.203125 229.194656 76728.507812 233.152634 63008.820312 235.147919 77807.90625 237.164597 256028.375 239.179123 1836808.875 239.201996 103467.914062 241.158173 132947.65625 241.193695 254050.0 243.174927 60406.742188 245.153107 662979.625 247.168839 471106.53125 249.185745 63841.695312 253.194885 111083.53125 254.202652 908337.8125 255.173096 90502.234375 255.210083 337775.375 259.169373 354146.75 261.185059 242002.859375 263.179779 67528.117188 271.171631 75366.890625 273.184296 325298.875 277.196289 115245.96875 285.184662 109006.664062 295.239685 79572.898438 299.20105 74102.3125 309.256897 99210.046875 313.218475 148710.5 319.242981 202925.828125 337.252594 247564.9375 355.219757 73309.710938 355.262512 3798567.25 384.288452 77984.710938 408.311584 183710.140625 420.304108 66176.171875 453.973236 59410.742188 508.340363 928455.625 526.352478 1405348.125 526.414124 40044.894531 544.362488 35398468.0 544.536926 233820.234375 545.367065 208179.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016341862 PEPMASS=566.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO6/c1-18(4-9-29(38)39)22-6-7-23-30-24(17-28(37)32(22,23)3)31(2)12-10-21(15-20(31)16-27(30)36)33-13-11-19-5-8-25(34)26(35)14-19/h5,8,14,18,20-24,27-28,30,33-37H,4,6-7,9-13,15-17H2,1-3H3,(H,38,39)/t18-,20+,21?,22-,23+,24+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=DVLPJQOWUIXUGE-RHGDXWNWSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341862 SCANS=195 62.927071 9970.945312 67.19281 2542.024902 68.617508 2462.152344 71.251106 2723.748047 73.400688 2496.237061 79.12455 2486.555664 90.903214 2825.040527 92.551453 16662.394531 123.801628 2791.772705 125.925331 3159.182861 131.866501 3100.76123 138.801025 3179.425537 143.07283 2894.082031 144.08046 4738.166504 159.067993 4048.025635 160.075546 60690.859375 162.090164 3567.968994 162.3535 3268.338867 166.693329 2837.705811 172.076202 3184.494385 174.091141 38398.582031 187.086411 4436.723633 189.102005 14234.237305 200.070679 21529.527344 201.101944 27878.53125 215.081177 10566.689453 229.096771 46979.757812 319.141052 3887.009521 331.14267 5412.674805 359.137695 5609.818848 376.165894 8773.467773 378.554749 3046.047363 403.210938 6817.855957 404.81073 3112.248047 430.288483 4172.514648 442.293121 10062.255859 566.344299 211259.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016341863 PEPMASS=494.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 INCHIAUX=CQEIEXLLVNFHAB-ZVZDPSBCSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341863 SCANS=196 50.92487 71802.914062 52.926079 121900.625 54.927349 1057054.5 55.055 87008.820312 67.054832 122419.25 69.034302 150531.296875 79.054787 232384.984375 81.070427 607899.1875 83.085922 101818.101562 85.065331 134183.8125 86.060577 937686.375 87.044563 1652707.75 91.054779 233540.171875 92.55352 607376.5625 93.070549 495924.84375 95.085876 534811.0 101.059761 179829.28125 104.070908 4628174.0 104.077911 202274.46875 105.070229 646421.875 105.337967 94406.601562 107.085823 680254.1875 109.064659 151100.6875 109.101311 356157.125 117.069794 127130.257812 119.08564 958325.25 119.797897 90318.28125 120.4011 105390.992188 120.493828 95110.007812 121.101303 482686.75 122.275017 99112.585938 123.583794 107829.335938 131.085403 506571.96875 133.101028 704239.5 135.116638 307328.625 143.085358 305504.34375 145.101013 1362351.75 147.116852 1022517.5 149.132202 183944.6875 155.085922 133217.859375 157.100906 768843.4375 159.116699 1047875.25 160.612976 92492.289062 161.132629 499382.875 163.112442 103289.054688 168.162582 90282.640625 169.101303 271701.03125 171.116318 688134.625 172.540268 114498.914062 173.131958 546954.875 175.147064 159654.859375 183.116348 343390.8125 185.132141 700316.25 187.1483 270749.34375 197.133026 189739.859375 199.147964 874710.125 201.164322 183259.0625 207.138367 128523.960938 209.132278 263405.4375 211.147827 410565.96875 213.163315 762882.3125 215.142853 105867.929688 215.178864 193430.078125 223.148407 102026.023438 225.163971 146933.84375 227.1427 331579.25 227.179733 468938.1875 237.163177 108114.898438 239.178619 1049650.875 241.194702 151808.796875 245.153122 361584.09375 247.169266 221601.3125 254.20285 582226.5 255.209946 126483.085938 259.168823 195561.625 261.18631 208090.703125 273.184418 204205.875 273.227234 98542.773438 287.199829 122613.492188 319.240601 158630.390625 337.252014 192009.578125 341.45047 108324.617188 355.262238 2115773.75 458.325714 2148799.5 476.336456 2309902.25 494.346893 19794030.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341864 PEPMASS=494.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 INCHIAUX=CQEIEXLLVNFHAB-ZVZDPSBCSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341864 SCANS=197 54.927311 183538.03125 55.055061 14926.536133 65.091766 9978.033203 67.054802 37347.972656 69.034012 39924.035156 69.07045 12339.911133 71.049652 11300.006836 79.054718 52391.984375 81.070503 133090.609375 83.049713 18772.90625 83.086014 30942.677734 85.065361 19165.738281 86.060547 176419.09375 87.044601 396757.25 87.049988 23062.433594 91.054573 58353.710938 91.735092 14343.613281 92.546967 19661.683594 92.553329 52188.578125 93.070251 94403.4375 95.086014 146705.25 97.10128 17124.498047 99.04438 26434.140625 101.060028 62295.5625 104.070923 1129207.75 105.07019 174597.015625 107.085831 184149.015625 109.101471 70887.515625 117.070053 40928.09375 119.085693 269817.375 121.101219 101383.484375 123.080589 41202.890625 123.117073 13350.768555 123.584518 14823.494141 124.280983 11359.083008 127.075302 11969.825195 129.069855 21067.496094 131.085403 155531.75 133.101196 181621.078125 135.080566 24447.939453 135.116852 88824.570312 143.085342 102427.9375 144.092911 14691.975586 145.089371 16256.291992 145.100998 383408.40625 147.116623 257189.109375 149.096069 23724.888672 149.132446 47282.21875 151.110245 14532.256836 155.085678 21753.09375 157.101105 171891.75 159.116638 326367.53125 159.128952 24188.970703 161.13269 115338.171875 162.422028 13521.774414 163.110733 12025.621094 167.106873 20564.005859 169.100418 59305.710938 170.108139 15232.844727 171.116333 135354.71875 172.124557 23205.814453 173.132202 115578.054688 175.111908 24454.664062 175.148422 41657.351562 181.098923 13469.670898 181.122437 38939.457031 183.116745 122161.25 185.095459 16574.337891 185.132278 192294.171875 186.14093 16380.265625 187.110748 17017.367188 187.147675 86407.101562 188.551544 11624.608398 189.126846 19001.787109 191.107025 24675.353516 193.103607 11393.671875 193.122162 27560.515625 194.108337 13682.738281 195.117752 13543.598633 195.137558 28607.90625 196.124939 22878.166016 197.133163 64594.910156 199.147873 283476.4375 201.16423 54772.234375 205.122009 16994.652344 207.139038 14656.163086 209.132782 70046.3125 210.140182 19059.882812 211.147461 82112.65625 212.156265 13965.773438 213.163422 219157.78125 215.179245 43478.324219 221.153488 22893.476562 223.147949 26442.041016 225.163437 70209.601562 227.142944 114991.46875 227.178574 154733.0 229.158249 30103.978516 229.194702 13222.807617 233.152328 19162.193359 235.169907 22873.84375 237.163788 53721.304688 239.178772 194863.671875 241.157822 33120.496094 241.19458 55752.046875 243.176041 16546.087891 245.153198 147036.140625 247.168625 115060.851562 249.184692 19784.25 253.195053 21248.835938 254.20256 122452.8125 255.17363 16719.949219 255.21022 49670.144531 259.168365 100480.257812 261.18457 67695.0625 273.184509 63220.75 287.200195 15755.115234 299.198975 25268.738281 319.239777 80804.28125 337.251923 88347.0 342.439514 15278.493164 355.262543 1108921.625 458.325958 39974.851562 461.818695 13226.454102 466.139587 13336.12207 476.333557 24268.470703 494.346893 3403746.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341865 PEPMASS=516.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H47NO6/c1-16(6-9-25(34)35)19-7-8-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(13-17(27)14-22(26)30)29-12-4-5-24(32)33/h16-23,26,29-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 INCHIAUX=CQEIEXLLVNFHAB-ZVZDPSBCSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341865 SCANS=198 54.186508 3623.635254 55.368431 3922.438477 57.366699 11952.600586 57.369781 121961.453125 80.709808 3922.763184 92.552299 35871.902344 105.070343 14168.092773 107.085701 5800.609375 108.668663 5228.956055 109.005234 14661.549805 109.026176 37157.035156 113.144562 5154.671875 126.031487 73599.914062 129.079849 15149.621094 143.084656 4459.949219 159.11644 5615.509277 197.132706 6368.282227 199.148148 7697.208496 209.424088 4801.12207 312.377045 5137.854492 317.15799 5383.381836 355.26239 12823.827148 370.349762 4810.680176 430.292267 323283.84375 448.302795 162958.84375 450.845642 4821.430664 462.277252 6386.67334 480.284363 26552.447266 498.317535 117029.375 516.169312 16755.376953 516.328857 2320288.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341866 PEPMASS=502.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 INCHIAUX=LZHVBRBRMNHYKX-WOJFTJRQSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341866 SCANS=199 51.218929 5551.199707 51.703281 9371.748047 51.705219 13969.587891 51.81575 34357.75 53.039509 20441.585938 53.81691 92560.460938 54.034721 13942.481445 55.01857 8809.519531 55.055111 120781.460938 55.81192 14737.193359 55.81358 44226.246094 55.814999 169815.296875 55.818069 1284798.75 55.820839 47252.167969 56.050251 14528.608398 57.07056 6089.655762 59.049938 10022.492188 65.039368 21569.818359 67.042267 6658.900879 67.051231 10200.40332 67.054947 302716.75 67.057838 3905.398438 68.037773 11932.601562 68.050179 254744.25 69.070534 89132.421875 70.065659 16875.496094 71.049858 23670.652344 77.039337 22823.992188 79.054817 369309.09375 80.050278 6301.277832 81.045807 8564.369141 81.070427 739223.6875 82.052963 30356.451172 83.050652 58964.90625 83.060913 2090386.875 83.086052 230049.9375 85.02935 8607.133789 85.0653 169609.625 91.048828 17233.806641 91.054672 435030.40625 92.239937 6340.183594 92.550903 31190.820312 93.045158 13930.477539 93.064133 12954.639648 93.070297 720005.625 94.61451 11011.040039 95.037048 21114.376953 95.048363 90664.054688 95.05069 98188.914062 95.060783 13659479.0 95.070602 86200.0 95.073242 69356.242188 95.081131 23278.824219 95.085701 925760.3125 95.510551 11813.805664 97.065018 51166.511719 97.101173 44786.296875 99.044434 177327.265625 99.080681 24532.863281 101.053307 11512.832031 101.059998 306100.875 103.054672 20323.816406 105.045357 10983.526367 105.070107 1212108.125 106.065338 7733.371582 107.049553 16650.185547 107.085739 1214050.0 109.065002 129361.945312 109.101379 543578.9375 110.071533 168220.8125 111.080711 31184.847656 111.515617 20519.945312 112.056664 35425.882812 112.061623 31161.375 112.06617 47528.015625 112.070892 190827.65625 112.074173 139603.40625 112.087097 24183478.0 112.099747 140281.15625 112.103371 136314.265625 112.108093 64515.675781 112.112602 24632.732422 112.122276 22467.882812 112.662369 15329.494141 115.054489 29851.503906 115.075783 13791.048828 116.062393 15869.557617 117.061447 10957.253906 117.069923 297922.21875 119.061111 9564.585938 119.085548 1716003.5 121.065147 58968.1875 121.094414 11966.994141 121.101173 758912.5 123.080452 194047.625 123.116821 114242.453125 124.087387 39376.222656 125.095833 23488.576172 125.587852 49832.984375 127.075111 96146.195312 128.061691 37630.015625 128.194412 8396.228516 129.069733 194103.375 130.077271 56675.886719 131.085388 935374.75 132.093246 15630.943359 133.064453 20989.724609 133.101028 1157441.375 135.080231 90261.835938 135.116608 502389.46875 135.127213 15489.239258 137.095886 84804.929688 137.13269 15086.904297 139.075104 22143.259766 141.069595 39541.695312 141.090561 53703.945312 142.077362 77390.96875 143.076584 8227.291016 143.085312 673331.375 144.09314 110750.320312 145.092148 39056.914062 145.100937 1966392.75 146.109329 34482.914062 147.080841 43174.519531 147.091736 9989.712891 147.116562 1229785.25 149.095963 125135.757812 149.132278 250605.40625 150.102478 168772.671875 151.074799 14485.267578 151.111938 39864.171875 153.071289 13433.561523 153.091049 43343.058594 155.085144 143637.0625 156.093323 67513.421875 157.100967 981144.875 158.108414 60457.015625 159.080765 24526.511719 159.106598 29036.833984 159.116531 1473036.125 160.124588 28668.96875 161.096283 60924.15625 161.111984 9763.631836 161.118484 14278.875 161.12236 11088.397461 161.132172 571511.5625 161.146255 14084.5625 163.111481 120361.375 163.147659 65917.078125 165.070755 8885.203125 165.091217 24439.037109 165.127136 58138.808594 167.085953 23378.033203 167.10643 55897.253906 168.093887 23650.929688 169.100922 315914.15625 170.108917 72565.304688 171.104584 9673.725586 171.11644 794479.0625 172.124268 79699.0 173.096954 49859.433594 173.132217 567291.9375 174.140549 11608.606445 175.111481 73966.242188 175.147797 166379.046875 176.117523 13344.339844 177.090759 19942.828125 177.127136 82944.1875 179.086121 16667.607422 179.106598 32438.230469 179.141312 6946.568359 180.092667 7744.451172 181.100906 72036.828125 181.122101 68037.859375 182.108826 29888.115234 183.104034 7250.331055 183.116562 457855.53125 183.133224 15796.202148 184.124756 61789.582031 185.097107 76541.671875 185.132202 890190.9375 185.149521 14815.198242 186.140015 69332.046875 187.111984 60303.582031 187.147858 319456.84375 189.126694 57850.847656 189.163254 65095.902344 190.134872 7033.231445 191.106171 46183.664062 191.142792 20530.480469 193.103165 15385.834961 193.122192 73476.460938 194.108582 28477.732422 195.116959 89472.21875 195.137985 42417.234375 196.124466 78027.273438 197.132202 360199.96875 197.150742 11098.293945 198.140076 73260.398438 199.110718 35877.136719 199.12825 14343.463867 199.133408 13312.831055 199.147812 1012688.0625 200.15535 34278.632812 201.127151 22289.298828 201.163559 182622.625 203.108154 7141.455078 203.1427 29730.228516 203.179916 7211.373535 205.122421 40496.769531 205.599777 7706.887207 207.116745 22033.029297 207.137726 61617.589844 208.125488 13114.978516 209.132263 248766.59375 209.152435 15302.771484 210.139999 29190.091797 211.147751 371304.65625 212.117935 9475.818359 212.155792 88020.570312 213.127579 35757.050781 213.163315 682522.3125 214.171295 18649.724609 215.143387 32012.675781 215.178894 115278.132812 217.122345 12206.884766 217.158203 23779.378906 219.137985 27695.966797 220.124084 9691.908203 221.13179 20672.578125 221.15329 53293.46875 222.139526 18106.091797 223.147919 90484.0 225.163284 236573.65625 225.185928 10316.760742 226.17009 13069.286133 227.14325 243328.53125 227.178772 460599.90625 229.126053 7110.562988 229.15802 65685.164062 229.193207 40536.777344 231.138382 16357.373047 231.174713 10488.472656 233.153656 38184.503906 233.17218 7701.55957 235.14769 56142.742188 235.169373 22114.576172 237.163101 91539.546875 239.178925 1095810.75 240.185165 9980.941406 241.15889 52954.785156 241.194534 109144.796875 243.137756 7321.123047 243.174057 26857.431641 245.153046 251203.90625 247.168869 165504.015625 249.16275 18749.542969 249.185608 15683.320312 251.178345 39201.824219 253.158035 30187.054688 253.193924 57389.636719 254.202484 389075.15625 255.17424 27060.324219 255.209854 91376.757812 259.168976 103500.015625 261.161285 13268.091797 261.184998 110079.046875 263.178802 29052.494141 265.196869 8229.186523 267.175964 9021.033203 267.210541 23377.398438 269.191925 12370.427734 271.167114 38706.519531 273.184387 134036.140625 275.204224 9491.844727 277.194733 15567.410156 279.212646 7419.78418 281.189178 16383.266602 282.234314 11536.575195 285.18454 29701.431641 286.193695 11466.754883 287.198761 38322.171875 293.194061 10323.09082 293.227448 17391.037109 295.20401 20790.898438 295.242218 22494.966797 297.184265 12969.695312 297.785522 10633.822266 297.816956 8930.665039 299.200775 49187.265625 309.256989 20763.052734 311.19989 44594.289062 313.215149 61334.207031 317.226349 23987.474609 319.242279 54466.164062 325.214417 8741.666992 327.229492 17622.201172 335.234711 11022.956055 337.250366 61350.003906 353.247406 53456.535156 355.262268 740375.125 372.284821 10038.472656 384.288605 356850.625 384.338501 16595.181641 402.298645 84670.34375 402.592865 13615.445312 420.310089 95616.5625 464.328491 10755.02832 466.342072 726314.875 482.340424 10616.313477 484.352448 1850816.375 496.974792 15412.733398 500.346375 16875.126953 502.074127 22360.398438 502.121857 25868.128906 502.163788 44609.171875 502.207977 169610.84375 502.238373 87937.625 502.362823 24991334.0 502.483032 181818.84375 502.515442 179357.609375 502.560303 72770.757812 502.602753 33121.613281 502.690369 18145.060547 503.365051 24438.433594 507.839935 14954.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016341867 PEPMASS=524.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47N3O4/c1-17(4-7-26(35)36)21-5-6-22-27-23(14-25(34)29(21,22)3)28(2)10-8-19(12-18(28)13-24(27)33)31-11-9-20-15-30-16-32-20/h15-19,21-25,27,31,33-34H,4-14H2,1-3H3,(H,30,32)(H,35,36)/t17-,18+,19?,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 INCHIAUX=LZHVBRBRMNHYKX-WOJFTJRQSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341867 SCANS=200 58.25737 6426.192871 58.260529 24587.472656 63.434189 2377.243164 90.037857 12439.979492 92.550926 13061.987305 93.070427 4438.020508 95.086304 4263.868164 97.069077 2543.216553 105.070374 3049.297607 109.101448 4991.920898 118.033127 3607.791504 119.085716 5132.849609 121.101669 3397.262695 131.085373 3350.97168 132.065262 3123.173096 133.10112 3895.479004 136.042465 19286.289062 143.085709 3974.455078 145.101273 10815.546875 147.117386 4415.357422 157.101822 4739.811523 159.116867 8975.560547 159.390045 2985.400391 160.075638 3211.883301 161.133072 4117.433105 183.117188 8281.637695 185.132935 5370.803711 190.315231 2966.69165 197.132217 6730.960938 199.149002 4310.730469 209.131989 3305.749512 211.147522 6173.664551 213.164093 3198.974365 227.180191 3272.765137 235.147675 4160.375 237.164398 3747.642822 245.152908 3395.67041 252.18811 3978.057129 253.195633 5055.625977 271.170471 6374.498535 317.226929 3958.017822 335.237 6409.186523 353.246124 39541.664062 371.256836 7483.832031 412.330444 2832.088379 431.013062 3634.64502 439.525696 3671.60791 488.284454 10408.52832 524.346497 465948.4375 548.057434 3082.656982 END IONS BEGIN IONS TITLE=CCMSLIB00016341868 PEPMASS=579.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H54N4O6/c1-17(7-10-26(38)39)20-8-9-21-27-22(16-25(37)31(20,21)3)30(2)12-11-19(14-18(30)15-24(27)36)35-29(33)34-13-5-4-6-23(32)28(40)41/h17-25,27,36-37H,4-16,32H2,1-3H3,(H,38,39)(H,40,41)(H3,33,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,30+,31-/m1/s1 INCHIAUX=FGHGSGMTKCVGPR-ROYKALTQSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341868 SCANS=201 54.437881 2745.375977 55.055111 3661.560059 60.056221 12903.022461 61.56749 3064.874023 63.526711 2719.773193 64.378853 69269.171875 67.05481 6638.254395 67.474113 2819.216309 79.054802 8433.246094 81.070198 12370.378906 83.085823 7215.720215 84.081329 155530.09375 85.0653 19657.484375 86.092239 4571.246094 86.096939 38187.925781 91.054543 10993.594727 92.549278 13392.55957 92.555527 4910.88916 93.070137 14004.810547 95.085869 17628.960938 97.076347 3336.631348 101.060066 6708.25293 102.091309 4610.391602 105.070213 29598.804688 107.086067 28058.740234 109.065086 4025.920898 109.101288 11588.387695 111.091759 10403.801758 112.076073 17273.621094 117.070038 6379.916504 119.085533 27593.816406 121.101639 18398.148438 123.080231 4694.044922 123.11692 4922.603027 126.102531 52868.703125 127.086578 6072.098633 128.118042 37585.335938 129.069244 3273.678467 129.101822 7829.146484 130.086227 85525.046875 130.095856 5079.523438 131.085175 22040.353516 133.101089 32030.212891 135.11673 16782.023438 136.087021 10566.15918 142.668121 3859.741455 143.085556 14999.3125 144.112991 468780.28125 144.849899 6335.558594 145.100967 48623.867188 145.144653 31815.722656 147.116806 34895.160156 149.13237 7143.758789 154.097214 13401.163086 155.081146 4170.098145 157.1008 19183.787109 159.116669 43585.332031 161.132477 16751.630859 163.146484 3409.949707 166.50206 3529.862061 167.106369 4521.216797 169.101059 9846.570312 170.109375 5212.235352 171.116287 19522.761719 172.107681 118040.6875 172.122696 5624.313965 173.132309 14836.192383 174.091476 9763.136719 175.148209 7064.488281 181.12204 5876.666992 183.117035 11896.908203 185.132446 25724.552734 187.147736 8738.150391 189.104675 7400.496582 189.134384 308963.1875 197.132782 6714.601074 199.147568 33625.449219 201.163742 7655.759766 209.132385 10760.356445 211.148041 12017.438477 213.127197 4221.009277 213.163162 28215.148438 215.14209 4506.647461 221.154221 3801.782959 223.147583 4653.040039 225.162445 7874.89209 227.14299 9388.107422 227.179138 17890.841797 229.155899 3894.16333 239.178589 30150.488281 241.159256 3701.983643 241.194534 7329.334961 245.153442 13406.105469 247.168869 10804.633789 254.201996 18964.130859 255.210999 5157.717773 259.169861 11304.59082 261.184235 5014.099121 273.185638 4821.943359 299.343964 4214.175781 349.366394 3507.09668 355.262207 70633.320312 374.110809 3669.859619 407.96106 3219.326416 472.253784 3465.921143 483.360474 5368.604004 535.420227 19519.339844 561.401062 8408.676758 579.410706 1261966.875 580.414124 3947.44165 END IONS BEGIN IONS TITLE=CCMSLIB00016341869 PEPMASS=579.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H54N4O6/c1-17(7-10-26(38)39)20-8-9-21-27-22(16-25(37)31(20,21)3)30(2)12-11-19(14-18(30)15-24(27)36)35-23(28(40)41)6-4-5-13-34-29(32)33/h17-25,27,35-37H,4-16H2,1-3H3,(H,38,39)(H,40,41)(H4,32,33,34)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,30+,31-/m1/s1 INCHIAUX=CVDXYPHPGQAQIL-ROYKALTQSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341869 SCANS=202 54.437881 2745.375977 55.055111 3661.560059 60.056221 12903.022461 61.56749 3064.874023 63.526711 2719.773193 64.378853 69269.171875 67.05481 6638.254395 67.474113 2819.216309 79.054802 8433.246094 81.070198 12370.378906 83.085823 7215.720215 84.081329 155530.09375 85.0653 19657.484375 86.092239 4571.246094 86.096939 38187.925781 91.054543 10993.594727 92.549278 13392.55957 92.555527 4910.88916 93.070137 14004.810547 95.085869 17628.960938 97.076347 3336.631348 101.060066 6708.25293 102.091309 4610.391602 105.070213 29598.804688 107.086067 28058.740234 109.065086 4025.920898 109.101288 11588.387695 111.091759 10403.801758 112.076073 17273.621094 117.070038 6379.916504 119.085533 27593.816406 121.101639 18398.148438 123.080231 4694.044922 123.11692 4922.603027 126.102531 52868.703125 127.086578 6072.098633 128.118042 37585.335938 129.069244 3273.678467 129.101822 7829.146484 130.086227 85525.046875 130.095856 5079.523438 131.085175 22040.353516 133.101089 32030.212891 135.11673 16782.023438 136.087021 10566.15918 142.668121 3859.741455 143.085556 14999.3125 144.112991 468780.28125 144.849899 6335.558594 145.100967 48623.867188 145.144653 31815.722656 147.116806 34895.160156 149.13237 7143.758789 154.097214 13401.163086 155.081146 4170.098145 157.1008 19183.787109 159.116669 43585.332031 161.132477 16751.630859 163.146484 3409.949707 166.50206 3529.862061 167.106369 4521.216797 169.101059 9846.570312 170.109375 5212.235352 171.116287 19522.761719 172.107681 118040.6875 172.122696 5624.313965 173.132309 14836.192383 174.091476 9763.136719 175.148209 7064.488281 181.12204 5876.666992 183.117035 11896.908203 185.132446 25724.552734 187.147736 8738.150391 189.104675 7400.496582 189.134384 308963.1875 197.132782 6714.601074 199.147568 33625.449219 201.163742 7655.759766 209.132385 10760.356445 211.148041 12017.438477 213.127197 4221.009277 213.163162 28215.148438 215.14209 4506.647461 221.154221 3801.782959 223.147583 4653.040039 225.162445 7874.89209 227.14299 9388.107422 227.179138 17890.841797 229.155899 3894.16333 239.178589 30150.488281 241.159256 3701.983643 241.194534 7329.334961 245.153442 13406.105469 247.168869 10804.633789 254.201996 18964.130859 255.210999 5157.717773 259.169861 11304.59082 261.184235 5014.099121 273.185638 4821.943359 299.343964 4214.175781 349.366394 3507.09668 355.262207 70633.320312 374.110809 3669.859619 407.96106 3219.326416 472.253784 3465.921143 483.360474 5368.604004 535.420227 19519.339844 561.401062 8408.676758 579.410706 1261966.875 580.414124 3947.44165 END IONS BEGIN IONS TITLE=CCMSLIB00016341870 PEPMASS=522.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47NO7/c1-15(4-7-25(34)35)19-5-6-20-26-21(13-24(33)29(19,20)3)28(2)9-8-17(10-16(28)11-23(26)32)30-14-18(31)12-22(30)27(36)37/h15-24,26,31-33H,4-14H2,1-3H3,(H,34,35)(H,36,37)/t15-,16+,17?,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=BSCJZTJYYIDNCJ-HVADNXROSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341870 SCANS=203 55.054939 129407.4375 58.03479 68649.796875 58.03788 342752.5625 58.530529 27840.464844 61.673538 27825.292969 61.91148 25437.507812 67.054932 156399.84375 68.050194 516131.84375 68.149643 27945.986328 69.070503 75527.078125 79.054871 254023.46875 81.070442 478701.125 83.049873 43244.007812 83.086037 130016.523438 85.065468 105648.625 86.060593 2974023.5 86.064919 24951.851562 91.054649 219857.046875 92.551888 156374.59375 93.070374 374065.6875 95.085953 597219.875 95.205948 25974.394531 99.044479 91998.507812 99.080818 41061.523438 101.059967 262081.109375 105.070198 680183.75 107.085793 923003.75 109.064697 84748.039062 109.101479 381259.0 111.080276 32217.882812 114.055077 224967.234375 117.069778 226753.921875 119.076843 30961.615234 119.085609 1049363.0 121.093147 47178.445312 121.10125 478505.75 123.080399 114938.023438 123.116501 82489.0625 127.075317 64058.394531 129.069885 119207.3125 130.077713 40553.863281 130.58168 28848.9375 131.085495 655596.125 132.065445 13346472.0 133.100998 832447.375 135.080017 45974.367188 135.116577 411689.5 137.09613 48464.757812 141.090637 42630.316406 142.077927 60423.199219 143.085358 367983.96875 144.093246 88348.867188 145.089233 48288.082031 145.101013 1579702.125 147.116562 971377.75 149.0952 63510.34375 149.132385 137208.40625 151.111816 39802.0625 153.091187 72516.085938 155.085464 87513.546875 156.094193 36990.921875 157.101059 744741.0 158.109619 61099.617188 159.116669 1384206.125 161.09671 46882.804688 161.132385 530745.3125 163.111343 52026.511719 163.147858 92677.984375 167.1064 93572.023438 169.100906 290011.0625 170.108704 71022.015625 171.116638 623749.125 172.123627 70551.820312 173.095566 39660.820312 173.132202 514983.0625 175.11145 108461.015625 175.147324 166009.71875 177.126434 50941.261719 179.953751 28993.798828 181.100601 61180.355469 181.12262 87239.554688 183.116577 446941.84375 184.124725 55665.566406 185.095825 42924.808594 185.132248 814236.4375 186.139801 57815.039062 187.112106 83906.078125 187.147964 339187.9375 189.127411 31916.529297 189.163559 35727.007812 191.106277 60252.863281 193.121704 142929.03125 195.116989 95282.679688 195.137894 84374.867188 196.124237 81777.03125 197.132462 210399.234375 198.139709 60661.820312 199.147827 1211276.375 200.154404 33930.769531 201.164062 260960.578125 203.142685 36852.367188 205.122055 55701.699219 207.137711 105510.640625 209.132187 394691.28125 210.140839 35407.40625 211.14769 501215.46875 212.155548 46272.160156 213.130295 57086.964844 213.163254 986290.9375 214.170334 47987.757812 215.144577 41678.03125 215.178925 199267.578125 217.158951 43468.214844 221.153046 78566.546875 223.147903 140577.546875 225.163239 275414.90625 227.143143 432246.0 227.178757 615227.125 229.159058 94861.296875 229.195602 48292.570312 233.154419 53546.714844 235.1474 57993.652344 235.169403 78678.429688 237.163162 149788.015625 239.178925 993954.5625 239.202103 63173.46875 241.158203 107819.414062 241.194351 270814.90625 243.174652 101935.953125 245.152832 581870.25 247.169113 447362.03125 251.178894 36984.953125 253.193954 64588.273438 254.202454 562408.625 255.172272 73556.882812 255.211182 204758.75 259.168579 363011.34375 261.184418 302329.625 263.179474 80489.570312 273.184723 334087.5625 275.199829 62372.835938 285.183502 34303.144531 287.200745 82250.601562 295.239502 56534.1875 299.199524 62357.941406 309.256561 37802.304688 319.241638 335653.125 337.251617 305990.71875 355.262482 4958213.0 373.273041 49797.570312 399.661743 31399.460938 522.34198 6419016.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341871 PEPMASS=544.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H47NO7/c1-15(4-7-25(34)35)19-5-6-20-26-21(13-24(33)29(19,20)3)28(2)9-8-17(10-16(28)11-23(26)32)30-14-18(31)12-22(30)27(36)37/h15-24,26,31-33H,4-14H2,1-3H3,(H,34,35)(H,36,37)/t15-,16+,17?,18?,19-,20+,21+,22?,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=BSCJZTJYYIDNCJ-HVADNXROSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341871 SCANS=204 51.750038 2495.266113 53.367229 2358.188477 54.649872 2614.996338 55.163891 2644.966797 60.48032 27637.070312 60.484489 7914.568359 79.054604 6238.469238 81.070328 10650.274414 88.2715 2624.486328 91.054703 11484.808594 92.548027 8704.366211 92.554611 13466.555664 93.070107 10257.821289 95.085922 13867.380859 105.070282 23452.523438 106.065262 5572.768066 107.049408 11323.980469 107.068527 2898.330322 107.085693 13850.546875 109.101562 7524.744141 111.371063 3122.877686 113.734581 2900.602295 117.069801 6225.891113 117.985497 2921.734375 119.049423 6198.714844 119.085487 18826.117188 121.065376 3338.663086 121.101196 10292.804688 123.116913 3728.503418 131.085526 9032.520508 133.101089 12559.842773 134.104752 3513.985596 135.044037 42598.839844 135.116486 4654.270996 136.047104 30152.771484 137.050156 6107.808594 137.05954 129930.65625 143.085159 7239.612793 145.101379 29296.185547 146.10437 5698.972168 147.117142 14197.078125 149.132858 3190.73291 151.982498 3926.991455 152.053375 3998.486816 152.057159 3992.584961 152.070404 46590.585938 153.073761 28821.158203 154.047348 25030.167969 154.075043 7327.489746 154.086212 70205.835938 157.101089 14427.134766 158.104065 3529.888672 159.116577 24869.929688 161.132355 8667.295898 162.136353 4923.996582 169.101547 5933.125488 171.116531 10178.322266 173.131866 11746.957031 174.091431 7499.748535 176.096878 4156.691895 181.122192 3764.341064 183.11615 9001.125 185.132416 14171.083984 187.147491 3471.422363 198.136658 3912.359375 199.147644 20070.978516 200.150543 5549.889648 201.16185 2973.094727 209.132233 8713.672852 211.147766 5986.229492 212.152145 4008.391846 213.163284 15190.806641 221.152588 3649.894043 225.163055 5908.999023 227.142548 4491.433105 227.178574 9441.793945 239.179443 15776.303711 240.182343 3821.430664 241.194946 4385.500977 245.15387 11866.44043 246.156982 4977.421387 247.169098 8350.350586 253.194672 3311.981201 254.202393 5494.041504 255.207886 7749.512207 256.210388 4319.747559 259.168091 4088.694824 261.183228 6003.373047 299.746338 3115.388672 330.559235 3112.496094 337.253357 6481.081543 355.262939 64225.96875 356.266846 21522.740234 357.268524 38334.117188 358.84433 3772.421875 371.150024 10880.335938 404.861115 3344.770752 413.266205 17329.669922 480.307251 49487.371094 498.318695 3773.489502 540.747131 3025.760986 544.148315 3907.910645 544.3172 441840.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016341872 PEPMASS=588.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H49NO8/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-25(35)26(36)13-18/h5,8,13,17,19-24,27-28,30,34-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1 INCHIAUX=VGMDWFLMQZBBNE-BBWLIGDTSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341872 SCANS=205 55.05481 24789.185547 61.024529 12896.654297 63.371071 15930.704102 64.178017 12420.067383 65.372238 82746.6875 67.054657 25489.269531 71.729523 14728.662109 72.510323 12783.071289 79.054741 20914.923828 81.070267 92815.640625 83.085854 16769.003906 85.065048 17593.496094 91.054443 49723.300781 92.551842 69208.257812 93.070267 84135.007812 95.086189 89379.34375 99.610252 13783.672852 101.059776 41935.101562 105.070137 118851.921875 107.049141 46549.824219 107.085838 108574.992188 109.101257 45918.539062 110.775139 14538.598633 111.044052 65410.152344 117.070007 35796.042969 119.085541 147837.421875 121.100883 61241.410156 123.07975 16553.189453 129.069962 22819.083984 131.085495 97553.914062 133.101044 123031.71875 134.059586 21219.867188 135.043976 286933.78125 135.116379 69479.5625 139.028885 26354.279297 139.038803 402000.78125 143.085358 63509.300781 144.093262 18866.664062 145.101028 248872.109375 147.116714 157272.46875 149.095047 13205.28418 149.13266 34219.316406 152.070419 1213611.5 152.080246 11058.22168 156.385666 16209.944336 157.101013 120417.0625 159.116547 210882.625 161.132217 93433.734375 163.038879 119853.226562 169.100601 37572.835938 171.116776 124117.554688 173.132462 69963.265625 175.111282 18504.396484 175.147614 26118.611328 181.033157 34560.667969 181.04924 876232.25 181.121536 25048.929688 183.11644 96988.085938 185.132355 129658.335938 187.147766 45744.898438 189.127594 18705.365234 193.12233 19852.361328 197.132065 55977.597656 198.075851 2169713.25 199.147598 191752.015625 201.162766 32396.199219 209.132355 78288.445312 211.14801 49637.117188 213.163651 138822.765625 215.178879 24018.810547 225.163345 35196.433594 227.143448 75753.078125 227.178574 98100.515625 229.159409 20084.414062 237.163132 24969.416016 239.179092 158658.4375 241.195297 29746.574219 245.152435 69823.890625 247.169449 35909.597656 253.195557 18644.517578 254.202286 90087.460938 255.210541 31227.865234 259.168121 34431.097656 261.186279 18771.945312 273.183441 36188.460938 313.214813 33516.59375 319.24115 47973.402344 329.388977 14408.675781 337.252899 47337.769531 355.217743 28586.535156 355.262543 593770.4375 506.790283 15175.768555 552.330933 157230.5625 570.341431 231204.484375 588.352356 1455153.125 588.449524 36410.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341873 PEPMASS=588.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H49NO8/c1-17(4-9-29(39)40)21-6-7-22-30-23(16-28(38)33(21,22)3)32(2)11-10-20(14-19(32)15-27(30)37)34-24(31(41)42)12-18-5-8-25(35)26(36)13-18/h5,8,13,17,19-24,27-28,30,34-38H,4,6-7,9-12,14-16H2,1-3H3,(H,39,40)(H,41,42)/t17-,19+,20?,21-,22+,23+,24?,27-,28+,30+,32+,33-/m1/s1 INCHIAUX=VGMDWFLMQZBBNE-BBWLIGDTSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341873 SCANS=206 55.054939 22171.310547 56.05545 14378.483398 65.3722 69812.5 66.312172 18756.166016 67.054779 47895.125 67.14135 17783.291016 69.07029 31447.117188 72.197289 18524.542969 78.647987 21052.388672 79.054558 84597.039062 81.066872 16507.564453 81.070427 186394.046875 83.049393 24351.869141 83.085716 42102.679688 85.065086 44155.667969 88.496147 16796.511719 91.05481 115086.710938 92.551117 99070.28125 93.070251 178937.75 95.085899 180971.984375 99.044273 40605.902344 101.059692 75165.15625 105.070183 274743.375 107.049156 67576.335938 107.085762 318437.96875 109.065018 45186.011719 109.101303 119683.265625 111.044563 96252.265625 117.069771 55202.507812 119.085472 319471.1875 121.101257 129537.796875 123.080338 35938.929688 123.116829 35963.566406 129.069839 27684.048828 131.085449 293885.75 133.101151 295169.75 134.05983 35506.523438 135.043961 522123.71875 135.116608 118213.46875 137.095764 33678.609375 139.038773 694981.0625 141.090317 26457.595703 143.08519 167119.578125 144.092194 25603.892578 145.100967 535091.875 147.116592 403308.1875 149.096146 39185.058594 149.132294 47036.457031 152.070404 2245651.75 152.088211 34511.523438 153.091293 22501.953125 155.085297 26779.484375 157.101013 242477.171875 159.116623 511555.71875 161.132339 179480.390625 163.038788 196503.859375 163.111633 46341.890625 163.147507 40216.277344 163.888397 20249.154297 167.084702 28820.818359 167.106308 27394.849609 169.100601 77077.359375 170.108444 40936.699219 171.116272 236766.375 173.132172 174954.8125 175.112991 20362.314453 175.147903 44225.289062 181.049225 1756001.625 181.121826 23536.400391 183.116714 120806.109375 185.132233 284797.34375 187.11145 44288.195312 187.147797 93873.109375 189.126617 30609.894531 193.121765 66819.359375 195.116211 26759.923828 195.135468 24571.845703 197.132034 91993.742188 198.075806 4832408.5 198.137283 22265.869141 199.147797 389953.34375 201.163345 87812.898438 207.137436 40515.816406 209.132553 161584.125 211.147629 148089.015625 213.163437 437344.78125 215.179062 93876.015625 221.153976 25109.560547 223.148361 55035.863281 225.163498 119800.148438 227.14325 161717.078125 227.178665 227860.859375 229.159851 41589.789062 233.154572 37194.257812 235.167542 23938.164062 237.163528 66548.664062 239.179138 321343.875 241.158997 58653.140625 241.194839 77365.554688 243.172897 31746.830078 245.153595 266329.09375 247.168839 150411.234375 254.202835 161464.640625 255.175415 25624.109375 255.210388 76703.992188 259.168457 140880.71875 261.184937 85885.648438 273.18457 106660.523438 301.212555 27875.810547 309.257568 26535.75 319.240509 128500.8125 337.251129 152764.671875 355.262421 2493786.25 373.273376 22446.460938 518.803955 24833.279297 588.255676 38872.25 588.351929 1254749.625 588.450745 24386.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016341874 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=NGROAMYEFLMTNO-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341874 SCANS=207 51.274521 3665.851807 58.03764 7852.730469 58.039261 4967.861816 58.04195 17575.158203 67.054848 6168.501953 68.050003 5694.74707 69.070557 5917.788574 75.376427 4812.268555 79.054764 11293.470703 81.070389 22748.505859 82.230217 4132.848633 85.064934 6868.990234 86.060631 41907.71875 86.097 94188.085938 91.05471 12759.969727 92.551514 35370.714844 93.070137 17305.996094 95.085991 27155.103516 97.279793 4071.403564 99.044373 8678.257812 99.609932 4962.454102 101.05986 9217.635742 104.825623 4736.27002 105.070129 41680.875 107.085716 44657.148438 109.10154 27344.380859 114.091492 26775.96875 115.075531 8392.745117 117.069977 9727.083984 119.085831 42709.8125 121.101143 21741.207031 123.080452 6226.683594 123.117477 5629.283203 131.085144 25813.269531 132.065414 211101.109375 132.101791 313069.9375 133.10083 35066.359375 135.116867 14995.310547 137.096649 6827.938477 142.07753 6023.271484 143.085388 25311.292969 145.100983 72349.164062 147.116745 52051.054688 149.094635 5243.001953 149.131546 8498.999023 157.101135 27586.478516 159.11673 62090.316406 160.075516 5955.470215 160.794998 5028.489258 161.132202 28707.027344 168.148132 4999.666504 169.101181 11046.401367 171.116348 26319.830078 173.132141 31331.859375 175.147751 8501.482422 181.121887 8155.964355 183.116943 22884.132812 185.132507 37349.984375 187.147293 14259.547852 195.116547 5868.46582 196.124603 6137.736816 197.132751 12701.165039 199.147644 53870.335938 201.163254 12938.224609 209.131927 17867.457031 211.147491 22539.111328 213.163666 50450.742188 215.179337 11576.800781 221.153625 5618.390137 223.144852 6758.529297 225.163574 10260.5625 227.142853 13887.393555 227.178482 30983.1875 229.15834 9710.100586 237.162903 6928.547363 239.178711 45102.492188 241.194519 15537.032227 245.154114 32405.423828 247.168655 15680.415039 254.20166 18798.429688 255.2099 13905.152344 259.169037 21952.214844 261.184692 12433.000977 263.179138 5704.008301 263.345245 5250.273926 273.184387 11891.098633 274.092499 6142.038086 319.24173 14716.808594 326.998505 5715.875977 337.25296 15934.020508 355.262421 266431.5 376.285217 6802.98291 381.931519 5954.844727 403.0914 7259.414062 423.521576 5742.948242 486.320007 21510.160156 504.320404 28378.296875 522.215698 6048.338379 522.372925 264864.3125 523.350403 8092.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016341875 PEPMASS=544.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO6/c1-16(2)12-23(28(36)37)31-19-10-11-29(4)18(13-19)14-24(32)27-21-8-7-20(17(3)6-9-26(34)35)30(21,5)25(33)15-22(27)29/h16-25,27,31-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23?,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=NGROAMYEFLMTNO-UQSCNVIASA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341875 SCANS=208 55.054981 224597.828125 55.057301 44108.59375 56.482239 48812.480469 58.483471 77119.601562 60.481232 236672.796875 60.48465 1931125.375 64.315163 44968.199219 65.039658 53994.664062 67.055031 385739.75 69.070679 93129.53125 79.054848 359255.875 81.070503 802654.375 83.049728 118943.773438 83.086082 233853.96875 85.065269 242020.046875 91.05471 1570650.125 92.552643 448155.875 93.070396 919069.375 95.049477 71846.171875 95.085991 1110204.25 97.064934 89055.671875 97.102074 75809.390625 99.044609 176866.75 100.158363 54234.4375 101.060318 322501.5625 101.06588 58798.785156 105.063187 59161.4375 105.07019 1338051.375 106.292107 56585.621094 107.085793 1427425.25 109.065117 230560.828125 109.101517 545615.25 115.076027 58018.878906 117.070221 350516.84375 119.049263 1188349.125 119.085663 1654397.625 119.094368 64910.585938 121.101257 992707.75 123.080544 226911.359375 123.11702 128319.101562 127.075546 101423.875 128.641998 59672.910156 129.069687 185737.828125 131.085388 1128922.875 133.101028 1409285.75 135.080811 141217.3125 135.11676 615039.9375 136.088196 75676.953125 137.018539 67268.671875 137.0383 127053.703125 137.042618 170769.9375 137.05957 28807284.0 137.081619 189474.078125 141.090698 58571.535156 142.077713 80984.429688 143.085464 866804.125 145.089233 73245.101562 145.101044 2544238.75 146.108963 62081.304688 147.116592 1745036.375 147.128525 100471.59375 149.096329 160201.734375 149.132126 332112.53125 151.11145 89231.570312 152.070526 166604.359375 153.091064 118992.046875 154.08606 9638230.0 155.085617 175335.953125 157.100983 1271402.5 159.116608 2135549.75 161.132278 1047282.5 163.111435 179941.921875 163.148087 145368.84375 163.721039 51507.722656 165.128281 87364.117188 166.042404 52317.996094 167.106186 95290.34375 169.101074 427042.46875 170.10968 96873.0625 171.116501 1084277.875 172.124466 100284.765625 173.132416 860574.0 175.11116 177957.984375 175.147766 325891.375 177.12735 143502.21875 181.101227 100438.90625 181.122177 202159.890625 183.116699 636866.0625 185.096634 132782.828125 185.13237 1360800.375 185.148254 99150.734375 186.13945 127601.78125 187.112366 105745.835938 187.14798 675601.5625 189.127457 95781.546875 189.163696 118173.921875 191.107376 71846.195312 192.100891 79736.835938 193.122589 183164.84375 195.116653 154144.828125 195.137405 73540.882812 196.124222 165379.15625 197.132233 393835.25 198.141068 79168.664062 199.147903 1823355.0 201.1642 340878.0 207.118942 69129.039062 207.137634 174248.5 209.132309 442715.0 211.147598 626175.625 212.155212 118498.695312 213.163391 1328722.0 215.143219 91390.03125 215.178528 365537.28125 221.153397 115894.734375 223.148407 143479.953125 225.162537 323213.6875 227.143326 583530.5625 227.178772 971327.125 227.20047 87447.851562 229.159592 115667.203125 229.194656 76728.507812 233.152634 63008.820312 235.147919 77807.90625 237.164597 256028.375 239.179123 1836808.875 239.201996 103467.914062 241.158173 132947.65625 241.193695 254050.0 243.174927 60406.742188 245.153107 662979.625 247.168839 471106.53125 249.185745 63841.695312 253.194885 111083.53125 254.202652 908337.8125 255.173096 90502.234375 255.210083 337775.375 259.169373 354146.75 261.185059 242002.859375 263.179779 67528.117188 271.171631 75366.890625 273.184296 325298.875 277.196289 115245.96875 285.184662 109006.664062 295.239685 79572.898438 299.20105 74102.3125 309.256897 99210.046875 313.218475 148710.5 319.242981 202925.828125 337.252594 247564.9375 355.219757 73309.710938 355.262512 3798567.25 384.288452 77984.710938 408.311584 183710.140625 420.304108 66176.171875 453.973236 59410.742188 508.340363 928455.625 526.352478 1405348.125 526.414124 40044.894531 544.362488 35398468.0 544.536926 233820.234375 545.367065 208179.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016341876 PEPMASS=530.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=OBRWDZPCXVQWRU-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341876 SCANS=209 53.390949 2559.018311 56.92244 4825.966797 58.065891 4580.353516 58.923439 4256.517578 67.054863 3169.987549 71.073822 2585.569824 79.054688 7614.546875 81.070473 7430.115234 83.086273 3747.356201 85.327568 2766.639648 91.054451 5490.580566 92.550987 19817.404297 93.070259 11596.176758 95.085876 13556.636719 99.044487 3653.883301 101.060127 6280.92627 105.070236 24187.935547 107.085472 18225.496094 109.064987 3210.179443 109.101357 6650.141602 117.07003 6251.992676 119.085609 26868.763672 121.101143 9251.838867 122.026993 6634.956543 123.116997 3493.060303 131.085922 14140.097656 133.101105 21122.060547 135.080246 3378.474121 135.116776 8158.084473 140.03743 584990.1875 143.085388 8566.619141 145.101013 34479.523438 147.116714 27012.578125 147.215668 3059.2854 155.086288 3314.572266 157.101181 15454.879883 159.116562 36338.507812 161.132141 11912.566406 169.10202 4890.733887 171.116318 17825.244141 173.132812 15138.614258 174.091278 7886.422363 175.111145 2950.85376 183.11702 9785.398438 185.096069 3042.771484 185.132477 18726.253906 187.148361 8790.810547 193.121964 3945.246826 197.132416 5395.540527 199.148056 26176.175781 201.16362 7322.558105 209.132065 9192.306641 211.148483 8495.414062 213.163467 24925.867188 215.178452 5788.706543 225.164322 6215.797852 227.142715 9678.839844 227.178802 15420.49707 229.157883 4227.157715 234.090103 4382.774414 235.973969 3038.690918 237.163284 3355.827637 238.119492 3728.709229 239.179459 16347.581055 241.158157 4108.665527 241.195114 5643.023926 245.153595 10779.710938 247.16925 8075.633789 250.118973 6855.46875 254.203186 9848.386719 255.21106 6099.137695 259.16864 7913.946777 261.185913 6376.257324 265.109802 11890.023438 266.113342 9839.397461 273.186279 5007.393555 280.132568 53955.035156 281.136505 63127.367188 319.241364 18177.595703 337.251953 16255.083984 355.218384 7471.53125 355.262573 133442.140625 396.441681 3628.386963 405.489166 3751.823486 458.271301 5086.615723 476.280731 17634.269531 494.294525 37342.839844 506.484467 3353.386719 512.303589 91954.28125 530.233704 3910.554199 530.313477 85602.84375 530.388428 6291.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016341877 PEPMASS=547.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=OBRWDZPCXVQWRU-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341877 SCANS=210 50.918919 19592.390625 52.920139 34431.460938 54.921108 11469.620117 55.054779 6087.387207 56.919479 8748.78125 56.922482 36073.480469 58.065922 8834.879883 58.92363 16569.949219 67.054893 5042.026367 71.081833 4384.249023 79.055 9819.645508 81.070351 26502.605469 83.049408 6385.597656 83.086029 11955.980469 85.065247 6425.953125 91.054626 20344.787109 92.550789 35115.570312 93.064903 4997.31543 93.070053 29696.652344 95.086037 29888.238281 99.04435 6172.103516 101.060028 10729.349609 101.240356 5165.482422 103.228653 5101.243652 105.07016 39556.09375 105.382568 5310.371094 107.085732 51024.226562 109.064667 7052.089844 109.101753 25675.003906 110.337486 5396.619141 116.834793 4927.731445 117.070229 12575.90625 119.085709 51048.863281 121.101189 29585.074219 123.08033 11416.290039 126.02179 5597.105957 129.069748 9185.899414 131.085617 40868.320312 133.101044 38560.679688 135.116562 24911.798828 140.037384 708143.9375 143.085678 30959.492188 144.080612 16288.588867 145.100983 100489.328125 147.116577 62224.570312 149.095734 8939.533203 149.132935 13560.746094 155.084778 8250.928711 157.100861 58373.265625 159.116714 76736.796875 161.132477 29626.660156 163.111221 10954.707031 169.100891 23395.308594 171.116058 44577.933594 173.132935 32993.507812 174.090988 10614.984375 175.147858 9153.626953 178.052048 7879.39502 181.100189 8114.880859 183.116898 32693.591797 185.132187 80237.453125 187.147629 15271.116211 189.127853 7455.279297 189.163712 8453.99707 193.101761 5558.365234 195.116989 11774.407227 196.123779 6530.89502 197.132889 17149.693359 199.147964 79732.210938 201.163742 11543.145508 207.137802 6247.374023 209.132523 58232.421875 211.147675 70172.445312 212.155304 5768.698242 213.163391 65729.835938 215.178757 11947.830078 221.151337 7224.924316 223.147354 33524.917969 225.163437 25268.199219 226.487976 5477.652344 227.14328 50747.996094 227.178452 46521.074219 229.158188 14327.712891 237.163391 61192.695312 239.179108 48095.796875 241.19487 16639.658203 245.152924 40564.09375 247.168488 18212.462891 249.163574 11111.176758 251.179031 16900.410156 253.194199 6300.194824 254.202469 30100.552734 255.17337 18196.03125 255.21019 12425.253906 259.169067 16070.128906 263.178589 24804.773438 267.210083 7377.423828 269.188446 6954.859375 271.200897 5685.341797 273.184357 16215.447266 277.195343 29127.337891 278.467804 5564.806152 293.226105 8715.857422 295.204041 7330.885254 295.240936 6691.649902 309.256927 14113.261719 313.215607 6401.077637 319.241455 260005.421875 337.252472 91133.953125 355.262573 185862.734375 355.29657 3733.125244 386.522675 5645.381836 431.217529 5878.042969 448.286957 15695.422852 458.271545 398220.03125 458.323242 5192.241699 462.265045 12947.217773 466.650574 7247.69043 476.282288 713174.5625 480.269104 8082.388672 494.292725 248802.0625 498.285858 16685.443359 512.303223 700943.3125 516.295349 13613.450195 530.231018 8922.749023 530.313904 289669.125 547.358704 12515.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016341878 PEPMASS=547.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H47NO7S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(13-17(26)14-22(25)29)28(4)11-12-36(33,34)35/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34,35)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=OBRWDZPCXVQWRU-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341878 SCANS=211 53.73539 2458.053223 56.920059 3559.497314 56.922459 11897.265625 58.065811 5385.929688 58.923641 11887.736328 61.39431 2820.342285 79.054947 4590.675293 81.070427 6315.491211 90.585831 2712.601807 91.054558 4203.198242 92.547783 5996.83252 92.554108 12409.09082 93.070412 11854.286133 95.085907 11277.99707 100.882233 2979.34668 101.060387 3248.245117 105.070236 16315.033203 107.085716 12405.722656 109.10154 5352.530273 117.070374 4725.556641 119.085793 17615.013672 121.101349 9740.395508 122.027283 3357.21582 131.085342 11114.1875 133.101257 18272.730469 134.163208 2866.848145 135.116516 9645.067383 140.03743 471657.03125 141.090408 3634.775391 143.085663 6815.125977 145.100845 24194.552734 147.116241 21898.121094 157.101028 12726.797852 159.116364 21927.833984 161.132706 14627.477539 164.41568 3933.7146 169.101929 4366.794434 171.11705 8440.833984 173.132187 7388.135742 175.147583 5137.095703 179.293762 4076.099121 183.117798 8073.381836 184.123749 2992.522217 185.13237 13954.238281 187.147858 5468.509277 197.132034 4419.399414 199.147675 19088.216797 201.163101 5220.621582 203.466171 3211.115479 209.132401 10345.287109 211.147888 11610.005859 213.163452 19285.037109 225.164551 6670.987305 227.143417 6645.297852 227.179001 8293.743164 229.158569 3853.659424 237.163589 5827.793457 239.179214 14179.911133 245.153305 13323.806641 247.168381 10869.491211 254.203171 9155.701172 255.210876 6367.901855 259.168793 6476.617188 261.184753 3622.218018 265.109955 6267.701172 273.18399 6344.873535 280.132751 37255.101562 299.199982 3448.094238 319.242584 11828.742188 320.473877 3228.7229 337.252533 14085.097656 355.262634 114510.601562 368.753876 3186.335938 458.268463 4199.492676 476.280823 14235.061523 494.29361 31339.361328 512.223816 3436.217773 512.303467 238793.015625 512.381714 7619.962891 530.313904 189766.84375 549.400146 3531.172119 END IONS BEGIN IONS TITLE=CCMSLIB00016341879 PEPMASS=552.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO8/c1-15(6-9-25(35)36)20-7-8-21-26-22(14-24(34)30(20,21)5)29(4)11-10-19(12-18(29)13-23(26)33)31-27(28(37)38)16(2)39-17(3)32/h15-16,18-24,26-27,31,33-34H,6-14H2,1-5H3,(H,35,36)(H,37,38)/t15-,16-,18+,19?,20-,21+,22+,23-,24+,26+,27+,29+,30-/m1/s1 INCHIAUX=OXVLKVMZVJHOSA-GGPXFTFRSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341879 SCANS=212 55.05497 5897.206543 56.0504 32470.591797 56.98188 2779.459961 61.3722 8850.963867 67.054787 9683.477539 69.07045 4277.229492 74.060707 22662.123047 75.876907 3800.92334 79.054817 23519.458984 79.69162 3055.219971 81.070503 38882.511719 83.049713 4570.347656 83.085907 11180.632812 84.044907 6916.64502 85.065048 6183.530762 91.054527 19605.054688 92.548248 6637.142578 92.554321 11120.294922 93.070297 35175.445312 95.085953 41725.539062 98.060303 4571.86084 99.044273 8929.849609 101.059937 17594.050781 102.05529 385107.40625 102.061096 6270.372559 105.070213 62626.753906 107.085808 59141.382812 109.064758 5619.181641 109.101227 25097.318359 116.070488 16701.027344 117.070221 18079.539062 118.064827 9344.095703 119.077766 5106.157715 119.085609 68074.40625 120.057426 4648.133789 120.065659 77191.742188 121.101143 30483.693359 122.580078 3187.968506 123.080261 11838.321289 123.116676 7739.974609 127.075348 5996.458984 129.069748 7229.100586 129.176712 3766.027344 131.085419 48093.296875 133.101028 66438.734375 135.07991 4731.411621 135.116364 28824.271484 137.095917 3695.175781 141.069824 3974.20874 143.085464 38562.414062 144.053864 7099.510742 144.065384 166072.578125 144.075317 3293.912354 144.092834 5550.46875 145.049698 4320.927734 145.101059 122710.320312 146.096283 6824.057617 147.11673 84912.015625 149.09581 8510.098633 149.132263 14828.282227 153.0914 4565.198242 155.085617 6778.526855 157.101089 56076.414062 159.116699 98725.40625 161.132385 34560.507812 162.075836 621723.25 163.111053 8348.124023 163.147675 4476.703613 167.106857 7242.88916 169.10112 20580.064453 170.109543 8369.357422 171.116333 42465.4375 172.122711 4451.652344 173.095963 3742.711182 173.132156 37516.664062 174.091019 15798.322266 175.110916 4298.536133 175.147858 11803.515625 181.099762 4527.481445 181.122452 8971.625 183.116592 36516.683594 185.096375 6867.542969 185.132263 57187.808594 187.147995 21291.228516 189.163452 7529.523438 193.122147 6133.712402 194.109207 4254.588379 195.117035 7867.799805 195.137405 6345.595703 196.124756 9989.113281 197.131454 22969.353516 199.147964 86284.328125 201.163361 19137.412109 203.141891 4901.760254 207.138229 8475.788086 209.13266 31915.224609 210.140045 5000.275879 211.147537 33910.128906 212.683716 3852.687744 213.163269 72900.375 213.183685 3779.840088 215.178787 17923.292969 217.157333 3768.266846 221.153534 11403.619141 223.147873 10347.231445 225.163605 22679.117188 227.143768 29829.728516 227.178726 48891.53125 229.157867 8948.438477 233.152634 5582.772949 237.163315 8578.864258 239.178894 68748.632812 241.158173 9329.529297 241.194199 20956.193359 243.173172 4404.324219 245.152908 56373.613281 247.168884 35797.183594 253.193359 8065.31543 254.202515 37878.664062 255.173965 5052.913086 255.210251 12302.912109 259.168488 42609.488281 261.184448 26515.294922 273.184601 23295.330078 277.195618 5161.664551 287.200104 8165.93457 293.225006 4005.523438 294.123199 4269.138672 299.199677 7724.099121 313.214111 5217.170898 319.240875 31954.785156 337.251465 34849.015625 355.262512 510880.25 466.683228 3561.917969 516.329102 8985.09375 534.346375 8420.733398 552.352722 170513.828125 553.399597 12657.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016341880 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=KEUDBEDNZCQAES-KBLMIZPOSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341880 SCANS=213 55.055038 15228.273438 55.755669 8579.163086 56.930248 73690.023438 61.743839 8368.311523 67.054916 27418.455078 69.070282 14110.826172 73.616081 8533.052734 74.033981 10144.162109 79.054832 32503.578125 81.07061 52396.019531 81.074463 8762.647461 83.085968 11836.962891 85.065376 10829.516602 90.037521 9581.850586 91.054688 27508.671875 92.033478 13916.101562 92.550583 43224.828125 93.070473 54711.195312 95.085854 65300.585938 99.044289 15347.631836 101.059937 35884.316406 105.07019 852541.3125 107.085854 95745.148438 109.101479 44645.382812 116.070976 10350.300781 117.069672 20014.748047 118.032463 12350.84082 119.085701 114223.78125 121.101227 77195.78125 122.096527 721017.125 123.080452 18800.384766 123.116829 18990.673828 129.070358 19140.736328 131.085678 79245.507812 133.101227 103819.789062 135.080658 17728.492188 135.116699 57823.125 136.043152 13637.4375 138.038696 14115.746094 143.085526 39123.589844 145.101059 168239.84375 147.116714 139627.109375 149.132599 28501.466797 157.101334 80684.6875 159.116653 167195.390625 161.132416 70291.367188 163.146652 11493.541016 167.106705 15211.591797 169.10144 37554.429688 169.280533 11465.148438 171.116455 73316.085938 173.132874 50755.335938 175.113129 14976.269531 175.147812 27426.259766 181.123383 12620.213867 183.117035 51207.136719 185.132156 104218.90625 187.148422 42361.820312 193.12178 11573.901367 195.137421 17639.986328 197.132751 27249.287109 199.147995 133508.78125 201.162979 27054.820312 207.137863 20861.154297 209.132599 46551.484375 210.13884 9899.319336 211.147369 61265.6875 213.163376 92666.976562 215.178986 30547.496094 221.15332 17821.722656 223.147736 15812.220703 225.164398 28672.744141 227.143295 44018.082031 227.178284 69745.070312 229.158157 18628.175781 235.168915 16714.302734 237.162643 20638.900391 239.178741 100648.1875 241.158752 14751.612305 241.195374 25839.869141 245.153427 61914.496094 247.170105 47584.953125 254.202408 62236.8125 255.170456 10328.054688 255.210648 25904.919922 259.169464 52006.71875 261.185822 36116.210938 267.211334 11273.976562 273.185394 36846.597656 319.242493 31377.566406 337.251892 20783.039062 355.217529 22277.308594 355.262543 558470.5 357.277557 21082.490234 375.770844 10753.141602 512.373413 1302908.625 END IONS BEGIN IONS TITLE=CCMSLIB00016341881 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(9-12-29(36)37)24-10-11-25-30-26(19-28(35)32(24,25)3)31(2)15-13-23(17-22(31)18-27(30)34)33-16-14-21-7-5-4-6-8-21/h4-8,20,22-28,30,33-35H,9-19H2,1-3H3,(H,36,37)/t20-,22+,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=KEUDBEDNZCQAES-KBLMIZPOSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341881 SCANS=214 55.054989 417195.9375 56.927231 806490.875 56.930222 7093031.0 62.151119 303235.8125 67.044601 307102.71875 67.055023 787364.3125 79.054764 1167720.25 81.070389 1925671.5 83.086098 750686.4375 85.065269 363024.5625 91.054527 1429577.75 92.548119 1630071.625 92.55471 2119987.25 93.070236 1757475.25 95.08609 2321265.75 99.044533 421306.0625 101.060013 1175799.75 105.070152 51971696.0 107.085663 3816963.75 107.17868 352059.46875 109.101257 1575072.125 117.070091 1119950.875 119.061256 367108.8125 119.085747 4597531.5 120.081306 466001.59375 121.101273 2407178.75 122.096474 42162492.0 128.090729 707937.0625 131.085342 2898838.75 133.101257 3067419.5 135.116455 2042253.5 138.875275 424214.34375 143.085251 2319587.0 145.100937 7150450.5 147.116516 5163836.0 149.096268 590899.875 149.13208 830628.0 155.086334 365432.15625 157.101212 3529419.75 159.116745 4942165.0 160.111832 453821.40625 161.13237 2435192.25 163.111816 519420.9375 169.101562 792298.625 170.109741 602006.5625 171.116119 2605336.75 173.131866 2348921.5 175.147797 419126.53125 181.122314 504038.3125 183.117004 1858694.875 185.132309 3637319.25 186.139542 393612.0 187.148651 1561666.875 191.106537 373157.25 191.392487 390542.1875 193.122559 542813.375 195.116333 497322.0 195.137329 508572.875 197.131622 782004.0 199.147568 6054466.0 201.163162 1048994.0 207.137833 535889.4375 209.132263 1387912.0 211.148071 1625220.5 212.157578 415564.5625 213.163437 4735242.5 215.178574 648991.125 223.14856 573484.8125 225.164368 945031.1875 227.142624 1537098.0 227.178497 2932212.75 239.179016 3914263.25 241.195251 1142368.875 245.153397 2473151.75 245.175476 423811.0625 247.169434 1433482.0 249.162872 379570.6875 251.179184 491295.65625 254.202011 2273473.75 255.211899 618475.4375 259.169281 981764.75 261.184631 1148208.5 273.184662 1060795.875 319.242126 824739.9375 337.249634 838033.0 355.218231 535702.0625 355.262604 12247019.0 476.351044 2726666.25 493.447418 410139.8125 494.362183 4195552.5 512.37262 136009584.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341882 PEPMASS=567.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 INCHIAUX=KHRZYOQRUPMTIU-GTTZVDMDSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341882 SCANS=215 53.614971 29999.828125 55.055 109776.0 63.03838 96800.929688 63.04192 857143.25 64.742447 29030.050781 67.054787 143604.609375 69.07048 50517.710938 70.06572 203528.140625 75.600166 30303.171875 79.054871 170269.09375 80.050392 33100.875 81.070457 351812.09375 83.049477 71586.976562 83.085854 161732.25 85.065041 78764.523438 91.054604 184650.0 92.549103 129710.140625 92.555321 72424.25 93.070557 307286.4375 95.049103 46789.558594 95.086037 528848.875 99.044243 116977.710938 99.080612 32936.410156 101.060211 201596.21875 102.1427 38589.683594 105.070122 736149.0625 107.085793 595733.375 109.06485 50596.128906 109.101303 305850.21875 115.054352 519409.0625 115.555428 34299.210938 117.057297 233953.359375 117.069969 156302.078125 119.077507 68564.492188 119.085602 729413.6875 121.101151 400353.53125 121.805473 36271.070312 123.080383 148554.609375 123.116814 103036.945312 127.075119 92095.304688 128.062347 53670.882812 129.069824 101202.304688 131.048889 70853.390625 131.085526 577562.75 132.080658 1408384.875 133.053925 63349.664062 133.064438 258854.34375 133.101212 530805.875 134.059952 355555.6875 135.080429 45475.917969 135.116547 305759.125 137.096481 72186.820312 141.091125 89083.742188 141.8414 50687.226562 142.065018 268909.0625 142.075912 68637.960938 143.07283 125470.421875 143.085388 557172.0 144.09317 106482.53125 145.101028 1415995.375 147.116653 771562.5625 148.075531 286649.34375 149.095566 74800.710938 149.132812 166046.3125 149.588486 39186.832031 155.085419 218606.65625 156.093475 63829.136719 157.100998 777257.5625 159.068344 172727.390625 159.11676 1278195.25 159.127335 29335.232422 160.016464 44294.933594 160.04747 270667.90625 160.0755 38242440.0 160.102783 261360.53125 161.079208 59664.300781 161.132111 387009.09375 163.111633 68645.242188 163.147964 38311.449219 167.08461 52310.359375 167.1064 44146.964844 169.100998 438795.09375 170.108383 93497.820312 171.116684 663633.5 173.096298 44979.714844 173.132477 387265.40625 175.111542 74790.851562 175.147949 120757.71875 177.088287 67823.796875 177.102173 913977.375 177.126038 39961.328125 181.099701 58357.414062 181.122406 107426.875 183.116638 670164.75 183.131531 56945.019531 184.123611 43868.574219 185.095917 68901.65625 185.132324 713121.8125 187.14801 210185.296875 189.126556 53265.328125 191.105652 50073.027344 193.102524 49115.867188 193.121902 113992.5 195.117142 147146.75 195.136688 54847.292969 196.124695 87527.101562 197.132614 531128.3125 198.140442 59065.9375 199.147919 920994.875 201.163635 150578.640625 203.142548 35372.3125 203.180603 32546.912109 205.121399 45314.414062 207.137466 66831.257812 209.132294 449106.09375 210.140121 160491.375 211.1474 514027.28125 212.154083 52330.253906 213.163239 711231.5 215.141632 49316.144531 215.17955 141182.328125 221.132507 52343.816406 221.152405 45190.390625 223.147858 160333.078125 223.167313 40034.644531 225.163284 457114.15625 227.143311 433550.40625 227.178436 440730.71875 229.15831 71221.71875 233.153488 70869.78125 235.147781 346252.65625 235.169159 52404.433594 237.163071 149590.8125 239.179001 693028.1875 241.158234 88106.84375 241.194214 109180.257812 245.153076 849445.875 247.147339 48833.613281 247.169464 207639.75 249.162567 87206.273438 249.185486 42349.25 251.10144 37796.308594 251.179581 95280.796875 252.187729 60776.097656 253.158554 230660.3125 253.194305 81955.734375 254.202194 278887.65625 255.210815 89227.976562 257.148804 36731.882812 259.169403 197277.25 261.160858 51293.605469 261.18515 131916.90625 263.178741 62409.292969 271.16983 269088.59375 273.185822 186690.0 275.178864 43111.085938 285.183441 95060.085938 287.200806 59514.695312 291.208282 64784.734375 293.19043 57327.640625 293.221893 47813.457031 297.185059 136265.734375 299.199005 81340.359375 311.199982 573691.625 313.214935 81013.898438 317.22641 209587.65625 319.241058 163574.40625 327.231628 124044.78125 329.606354 42765.734375 335.23642 156057.03125 337.251373 201242.46875 353.246674 706980.4375 355.262421 3397136.25 372.289398 166419.03125 373.272888 109196.015625 384.289001 4924968.5 390.299835 155982.65625 402.299438 1315765.5 408.31015 1371232.25 420.310089 3032166.5 420.368469 84906.257812 434.325073 96683.28125 531.356079 127281.328125 549.366028 369622.75 567.378479 15609021.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341883 PEPMASS=567.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H50N2O5/c1-19(4-9-31(40)41)25-6-7-26-32-27(17-30(39)34(25,26)3)33(2)12-10-22(14-21(33)15-29(32)38)35-13-11-20-18-36-28-8-5-23(37)16-24(20)28/h5,8,16,18-19,21-22,25-27,29-30,32,35-39H,4,6-7,9-15,17H2,1-3H3,(H,40,41)/t19-,21+,22?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 INCHIAUX=KHRZYOQRUPMTIU-GTTZVDMDSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341883 SCANS=216 53.939629 2696.520264 55.05497 4776.374023 61.79607 2681.63916 63.041401 26148.572266 67.054649 4939.178711 70.127121 3111.546631 72.045059 40271.136719 74.060768 5686.341797 74.834549 3418.654541 76.04705 5045.862793 76.051193 96918.742188 79.054688 6805.955078 81.07029 14132.020508 83.085899 4228.620117 85.065086 4681.365234 89.497398 3508.263428 91.054657 6729.246582 92.54985 13635.318359 92.555702 6693.514648 93.011497 2920.142578 93.070236 18292.994141 95.085983 20193.128906 101.059647 9347.296875 102.054977 9056.982422 105.070229 30383.666016 107.085716 26184.111328 109.101143 11481.709961 114.066223 5149.500977 116.081978 5477.410645 116.289551 2931.367676 117.069794 5103.694336 118.049957 119321.046875 119.085587 33231.410156 120.065437 9038.967773 121.100983 14563.558594 129.070084 6062.864258 131.084488 16958.759766 131.092972 10287.976562 133.101028 24868.328125 135.075989 6372.071777 135.11676 10889.00293 141.187897 3290.434326 143.08522 13099.336914 145.101044 41055.074219 147.116806 30431.351562 149.132721 5666.12207 157.100784 22051.820312 159.087875 22958.294922 159.116455 43968.070312 160.071426 346248.53125 161.131958 13332.97168 169.100677 10196.453125 171.11673 20480.617188 173.132553 19055.166016 174.054398 4593.46582 174.090973 4429.163574 175.148148 4371.29541 177.097931 442885.5625 181.122177 3864.251465 183.11673 14803.972656 185.132156 29895.740234 187.147995 14137.191406 197.132233 5592.578125 199.147766 34384.394531 201.163589 7732.553711 209.131821 10825.275391 211.14798 20540.683594 213.163666 32508.529297 215.179581 8178.408203 223.146622 5122.453125 225.163635 10837.683594 227.143265 11597.611328 227.179092 23139.724609 229.156448 3795.974365 235.169632 4054.525635 236.059952 3600.339111 237.164444 4169.890625 239.178665 28130.822266 241.194427 7793.717773 245.15332 13159.501953 247.168289 9561.25293 254.20282 12411.098633 255.175079 3755.400635 255.209396 3932.871826 259.169678 9016.862305 261.184357 6709.549316 273.185516 6940.258789 319.239655 5381.779297 337.253326 4832.298828 355.262146 102014.859375 397.600708 3736.61084 446.325104 30262.417969 546.734314 3449.567871 567.374207 482186.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341884 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=PJXFBEFOKGHOBG-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341884 SCANS=217 50.270699 2737.392578 51.970852 2548.870605 53.36504 7138.194336 55.05484 2669.656494 55.36623 4052.935059 55.368729 6238.63623 57.36499 5337.379883 57.367329 12482.30957 57.37014 23621.695312 60.816639 2491.154785 66.81546 2845.490479 79.054802 6949.025879 81.07058 11876.624023 84.06086 3835.562744 90.500702 3357.772461 91.054733 5050.562988 92.549667 17680.304688 92.55587 6432.138184 93.070633 10615.619141 95.085907 12012.068359 99.358727 3465.946289 101.060158 3757.462646 101.979843 2893.994629 105.063972 3303.462891 105.070183 220136.359375 107.085983 15909.616211 109.005249 50445.054688 109.065262 4392.80127 109.101318 8184.861816 117.070053 7314.327148 119.085854 22658.744141 120.080887 15683.233398 121.065453 3416.499756 121.101303 8615.504883 122.096611 74046.460938 122.105003 5505.722168 123.080658 6383.931641 126.02314 4770.756348 126.031479 234535.78125 129.070236 4092.889648 131.085449 18642.611328 133.101013 17756.449219 134.096741 6422.095215 135.0802 3119.00293 135.117233 4478.52832 143.085312 25874.835938 145.10141 27181.644531 147.117203 11443.335938 155.086533 4679.805664 156.093506 9684.977539 157.101089 53575.976562 159.116699 27046.496094 161.132034 7488.655273 163.112778 3282.01123 169.100723 20254.289062 171.116516 49298.832031 173.095734 4114.736328 173.132721 15652.212891 181.101105 3224.977783 183.116272 14677.978516 185.132172 26493.394531 187.14856 4380.887695 195.116989 5257.040527 197.132355 16234.676758 199.147842 49927.566406 201.163437 5477.650391 209.133118 11154.486328 211.148758 8524.87207 213.128998 4580.514648 213.16304 14644.654297 215.179504 3111.210205 217.122009 5390.883301 221.133591 8297.181641 223.148422 5010.256836 225.164749 3856.700195 227.142761 9056.357422 227.179214 6158.955566 235.148254 5116.599609 235.379425 3129.85791 237.164444 6835.455566 239.178741 14887.167969 245.153275 7404.836426 247.16806 4406.306152 251.179611 5195.422852 253.194885 4715.800293 254.202408 6269.143555 258.161652 5373.28418 261.164062 10464.864258 263.179138 18214.101562 273.184296 5287.94043 277.197205 3833.585693 279.174805 4013.75708 281.189392 22291.882812 289.518036 4231.669434 295.20993 4044.106445 299.19989 23445.681641 301.216705 4644.904297 305.190857 5459.338379 313.217072 7279.901855 323.20166 5249.537109 337.255157 3128.116699 355.26178 49302.503906 359.222992 10405.045898 410.582458 3434.860107 449.076752 3716.828857 462.276978 15215.15625 467.34494 4253.587891 480.28653 120666.820312 485.354218 7280.177246 498.312164 147475.515625 516.195984 7174.42627 516.32782 540358.375 536.713318 3279.590332 END IONS BEGIN IONS TITLE=CCMSLIB00016341885 PEPMASS=533.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=PJXFBEFOKGHOBG-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341885 SCANS=218 51.36253 38190.210938 51.933979 3211.831543 53.363689 24996.246094 55.05479 10171.421875 55.364861 43607.902344 56.128399 3734.326416 57.366001 22901.466797 66.757477 3799.438721 67.054413 13832.635742 69.070389 7792.770508 79.05442 15538.113281 80.365112 5601.312012 81.070419 54583.136719 81.489937 4055.633545 83.049187 7744.25293 83.085564 16341.641602 85.064873 13613.75 91.054108 16882.181641 92.548553 19554.109375 92.555008 15189.615234 93.070312 44267.707031 94.488739 4314.283691 95.085907 56749.699219 97.100922 4809.611328 99.044022 6215.669922 101.059967 24057.101562 105.070168 80799.585938 107.085808 78265.640625 108.011467 33792.453125 109.064484 8488.53418 109.101334 41511.703125 111.080383 5437.998047 117.06916 19068.449219 119.085617 98702.929688 121.064293 5948.306641 121.101334 47394.941406 123.079842 16561.613281 123.116318 13191.014648 125.095322 13795.092773 126.021896 415936.28125 126.035347 7678.108887 127.074173 5314.584961 128.062683 4654.57959 129.069778 9556.748047 130.064865 5553.277344 131.085449 64643.277344 133.101059 81759.4375 135.116806 42803.839844 142.076965 6319.254883 143.085342 51426.097656 144.081253 10831.920898 144.092422 8233.112305 145.089417 6010.276855 145.101028 156529.375 147.080109 4855.911621 147.11673 97611.757812 149.095291 10752.030273 149.131653 22500.222656 153.090118 7478.109863 155.085571 9255.635742 157.100937 94049.304688 159.091492 6733.979492 159.103363 5310.901367 159.116669 126428.625 161.095642 6074.792969 161.132233 58234.222656 163.110992 10736.928711 163.147064 10177.270508 164.037506 9318.126953 169.100403 31267.396484 170.10733 5344.71582 171.102737 7291.838379 171.116531 85921.5625 172.123474 9180.786133 173.094879 5974.913574 173.131912 64776.195312 174.091248 4647.463867 175.111343 14701.173828 175.147263 19780.564453 177.126846 14716.566406 181.100815 11816.994141 181.121643 7576.694336 183.116531 65892.90625 184.122971 4403.562988 185.095428 8154.210938 185.132187 115339.304688 186.139114 6100.739746 187.110855 7929.340332 187.147797 34040.136719 189.127182 8884.865234 189.162766 10014.766602 191.105927 8961.155273 193.121841 13616.40918 194.108505 6095.884766 195.116257 13415.118164 195.1371 11809.078125 196.124771 12100.498047 197.131927 30055.199219 198.139694 5360.310059 199.13089 7737.054688 199.147858 104057.75 201.163727 29837.138672 207.136139 6978.706055 209.132217 93682.78125 209.151123 4872.23584 211.147949 104667.132812 212.117111 4889.431641 213.144241 7774.291992 213.163452 102313.507812 214.097977 6782.198242 214.170166 6110.874023 215.141769 8824.868164 215.179092 24345.240234 221.152954 9512.958008 223.147507 35774.1875 225.162704 39834.164062 227.142914 73490.648438 227.178467 63862.035156 229.158661 25668.802734 229.194473 6674.882812 235.147232 8409.5625 237.163254 82630.96875 239.178589 80478.375 241.157852 12911.584961 241.193542 25405.349609 243.173782 8839.661133 245.153091 67798.734375 247.169632 31959.439453 249.1633 8803.750977 251.177261 22460.261719 253.194229 16759.523438 254.202194 50283.820312 255.174316 32535.214844 255.209167 14122.813477 259.169006 22202.066406 261.185089 10451.474609 263.179077 26741.335938 267.183075 6635.533691 267.21048 8737.837891 273.183655 27091.621094 275.040161 4838.903809 277.193817 27014.708984 281.189728 8883.232422 287.199219 5757.820801 293.225739 10953.253906 295.204926 18211.708984 295.241699 14982.318359 299.199463 10418.226562 309.25769 34334.105469 313.21524 15368.766602 319.241425 293288.8125 319.272797 4736.124023 334.254547 4723.804688 335.883331 4541.533691 337.221802 5197.40625 337.25177 167575.4375 355.26239 390375.125 364.296936 6772.683105 370.106232 5105.965332 428.945496 4889.356934 434.269165 13029.293945 444.25592 289780.375 462.266296 678182.6875 480.277008 405953.28125 498.287506 751165.5625 508.266418 5660.188477 516.215759 5298.791992 516.298218 403669.25 555.471191 6507.950684 END IONS BEGIN IONS TITLE=CCMSLIB00016341886 PEPMASS=533.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=PJXFBEFOKGHOBG-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341886 SCANS=219 55.365089 6414.247559 57.30267 2775.669189 57.366421 15276.106445 60.83094 2635.983398 60.907928 2637.569824 67.054863 7252.367188 79.054764 5645.477051 81.07029 14541.698242 83.08606 3926.05249 85.065521 4356.247559 91.054901 6789.84668 92.550278 15483.608398 93.070328 16329.935547 95.086151 15827.791016 101.059914 7043.371094 105.070251 22470.835938 107.085922 23023.511719 107.092033 3577.118896 108.011581 8235.585938 109.065132 3420.692871 109.101753 14137.204102 117.070099 5683.494141 119.085533 30102.873047 121.101227 13195.53125 123.080193 4829.984863 123.116989 3155.728271 126.02195 214972.671875 126.035698 4673.495605 127.074677 3274.484863 131.085693 15917.59375 131.446075 3066.604248 133.101089 29992.214844 135.080261 2982.607422 135.116653 16146.647461 143.085464 14516.120117 145.101105 41495.128906 147.116623 34949.515625 149.09523 3500.801758 149.132538 9059.280273 155.085632 6629.15332 157.100906 25107.353516 159.116547 52531.433594 160.487823 3426.307617 161.132233 18217.142578 169.101181 10240.725586 171.116791 18845.699219 173.132401 17311.085938 175.147583 5968.560547 177.209793 4148.230469 183.116959 9915.222656 185.13237 31531.207031 185.287384 3130.997314 187.111404 3867.015625 187.147934 10732.828125 190.455933 3395.388184 193.121964 6930.696777 197.132584 9166.254883 199.147873 45757.574219 201.163712 10939.102539 206.022278 3099.609619 207.13768 6975.425781 209.132065 18231.330078 211.147324 14261.019531 213.163727 31286.648438 215.145508 3376.048096 215.179337 9099.384766 223.148254 7940.73584 225.163757 9629.068359 227.142975 17418.294922 227.17836 25142.666016 229.157074 5276.579102 237.162384 4113.935059 239.178986 22792.007812 241.195007 8749.740234 243.177139 3361.600098 245.153152 25226.597656 247.168701 13821.525391 249.188904 3229.984131 253.194687 4413.359375 254.201294 18647.808594 255.209885 5097.995605 259.168732 13979.143555 261.184845 11763.043945 273.184143 8588.251953 287.199097 3382.145752 299.196472 4146.305176 309.257324 3889.207031 319.239899 16675.757812 337.251831 21984.839844 352.545013 3302.800049 355.262543 317237.28125 359.580109 3009.042725 373.272949 11702.745117 398.823364 2958.846436 416.033051 3020.93335 462.264465 9613.145508 480.277954 21593.298828 498.287476 94670.96875 498.347107 2447.33667 516.298279 285999.90625 520.216736 4362.618164 533.328003 5069.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016341887 PEPMASS=551.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 INCHIAUX=UVXONMMTVIHITK-ROBHGRARSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341887 SCANS=220 50.03511 56699.347656 61.264709 721258.4375 67.054764 102152.9375 70.065857 71212.585938 81.031807 73083.9375 81.070312 207712.78125 90.527962 63639.632812 91.054657 71800.96875 92.55072 362603.90625 93.070381 226914.484375 93.211037 72188.335938 95.085793 311267.46875 99.044487 107910.890625 101.059799 154292.15625 104.731422 70916.25 105.070053 285118.53125 107.085762 335283.28125 109.101051 132330.203125 117.069946 343888.90625 118.065041 165664.34375 119.085701 398579.0625 121.101341 211927.5625 126.079903 76777.03125 129.916443 67625.039062 131.085419 342996.09375 132.081055 172619.1875 133.101456 393123.875 135.116531 136878.890625 143.0728 285587.65625 143.085495 320538.09375 144.080627 16432948.0 145.101227 638131.9375 147.116821 473452.1875 149.132263 79215.078125 157.089905 92743.382812 157.1008 477428.6875 159.116348 766139.5625 160.075363 283500.5625 161.107193 543694.0 161.132355 312756.0625 169.100815 228220.296875 171.116196 402406.09375 172.934067 73980.328125 173.132355 266050.46875 183.116348 435009.59375 185.132446 503715.3125 187.147781 135097.859375 195.137695 93723.679688 197.132462 273911.15625 199.147614 495935.15625 201.163605 105285.742188 209.131943 240443.75 211.147751 311742.5625 213.163269 470501.96875 225.163971 230035.390625 227.142258 289183.78125 227.17923 195865.25 235.147614 220927.65625 237.163254 137576.453125 239.179214 306512.8125 245.153671 495440.53125 252.188034 84349.867188 253.159103 189374.21875 254.202438 158477.25 261.185608 106456.398438 299.200409 69761.085938 311.200531 384448.1875 327.233429 86587.78125 335.237396 155255.015625 337.252197 95539.296875 353.247559 453794.96875 355.217987 127097.882812 355.262421 2349438.75 365.114197 78788.328125 372.288483 158321.21875 384.28894 3604927.25 384.338928 130111.007812 390.295776 90026.835938 402.299286 976860.8125 408.309937 832513.4375 420.309937 2790135.75 466.425964 76483.578125 533.371948 149658.3125 551.383606 13574133.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341888 PEPMASS=551.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H50N2O4/c1-20(8-11-31(39)40)25-9-10-26-32-27(18-30(38)34(25,26)3)33(2)14-12-23(16-22(33)17-29(32)37)35-15-13-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,35-38H,8-18H2,1-3H3,(H,39,40)/t20-,22+,23?,25-,26+,27+,29-,30+,32+,33+,34-/m1/s1 INCHIAUX=UVXONMMTVIHITK-ROBHGRARSA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341888 SCANS=221 50.016102 8587.150391 51.022011 6364.17627 51.024059 23856.296875 52.031731 7797.857422 53.002949 5662.024902 53.039471 23320.292969 54.0345 6031.429199 55.018681 14151.485352 55.052441 10180.418945 55.055099 181778.046875 59.049881 32344.402344 61.25956 10123.244141 61.261311 64335.390625 61.264771 440189.1875 63.02388 17073.082031 65.039337 27612.199219 67.05127 7917.497559 67.054993 357706.5625 69.034172 11386.3125 69.07061 114469.039062 70.065872 476482.28125 70.069832 16836.822266 71.049728 23073.123047 73.065239 8750.0625 74.09668 8988.786133 75.02375 9358.491211 77.038948 42300.183594 78.047028 9002.170898 79.054832 560221.5 79.058662 10703.02832 79.377274 5493.066406 81.034157 11519.250977 81.07048 1002828.625 81.074463 14047.134766 83.045143 9865.418945 83.049767 106012.335938 83.086098 277312.1875 84.081329 17659.974609 85.028748 12412.829102 85.065323 256745.015625 85.069641 4719.045898 85.070557 8845.756836 87.044312 12145.086914 88.112442 6909.966309 89.039017 8960.985352 91.05468 650401.9375 91.060722 8103.15625 92.548958 30054.916016 93.070328 997502.375 95.049583 86512.367188 95.08596 1221495.5 96.081627 8490.197266 97.065338 64928.480469 97.101677 78129.6875 98.097473 10197.139648 99.044434 251261.28125 99.080978 35969.078125 101.053169 18974.138672 101.060066 477124.9375 101.065147 7270.07373 101.067123 11837.019531 103.054558 52590.996094 105.044922 17722.974609 105.070183 1654164.0 107.049339 14173.743164 107.0858 1704829.5 109.065041 148045.953125 109.10141 724320.8125 109.107353 10709.375 110.007179 6413.253418 110.096619 61811.421875 111.080612 40993.058594 111.116302 13550.509766 113.059937 22394.234375 115.053947 172109.046875 115.061417 10766.379883 115.075371 25920.330078 116.050041 15156.039062 116.061783 17752.177734 117.058212 60295.351562 117.070007 1047610.875 118.065247 282218.4375 118.078079 16015.682617 119.061852 12190.87207 119.085648 1917055.375 121.065201 56700.195312 121.10125 887578.5 122.096733 51065.257812 123.071777 16584.134766 123.080589 248427.734375 123.116852 193146.703125 125.096092 30358.816406 127.054138 29045.443359 127.075539 127208.445312 127.083893 14156.02832 128.05043 36478.429688 128.061478 86237.03125 129.056885 9668.868164 129.058868 11379.863281 129.069794 248438.96875 129.07962 9839.19043 129.090317 15350.703125 130.064514 10043.80957 130.06842 9477.993164 130.077682 63972.1875 131.08551 1328493.0 131.092926 24054.068359 132.080658 318781.15625 132.091293 14921.758789 132.095184 8815.981445 133.064682 20365.664062 133.101105 1545655.375 135.080521 117405.929688 135.116745 699311.125 136.112274 12769.688477 137.095963 97070.265625 137.132004 26353.441406 137.842499 15740.626953 139.075989 38161.976562 141.070068 46896.464844 141.090759 83211.609375 142.066406 11481.200195 142.077423 100509.40625 143.063004 9508.199219 143.072983 375300.90625 143.085449 746402.3125 143.251678 14611.1875 144.023575 14998.858398 144.036865 38637.285156 144.043533 53282.972656 144.050125 72377.6875 144.056824 267163.40625 144.062286 166873.40625 144.080658 40131712.0 144.099335 242184.984375 144.104233 245277.1875 144.111313 109504.1875 144.117844 47724.214844 144.124725 19784.654297 144.131119 37127.820312 144.917328 12100.185547 145.064453 155818.28125 145.07579 13849.617188 145.078247 8184.634277 145.082809 34877.746094 145.086411 16832.310547 145.100983 2528164.5 145.12413 14794.78418 146.059799 10556.87793 146.096695 15994.060547 146.108932 37524.480469 147.080093 63845.984375 147.116592 1704637.875 149.095963 163199.0625 149.132248 304190.875 151.076035 14057.243164 151.112152 52322.230469 152.061264 11850.768555 153.069748 17260.806641 153.090912 108733.867188 155.05954 74915.304688 155.085388 184302.9375 155.106415 21461.033203 156.080841 9242.216797 156.093338 109014.554688 157.100983 1374574.375 158.108749 98695.75 159.080093 28780.849609 159.087692 6751.805664 159.091232 11377.301758 159.094742 22057.603516 159.116623 2291934.75 160.075684 124632.203125 160.123611 44855.6875 161.079102 31947.021484 161.09726 139428.921875 161.107132 4145418.5 161.131683 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193.122162 167468.453125 194.108383 40719.085938 195.116837 133651.484375 195.137863 141551.78125 196.124466 129464.703125 197.132278 464446.09375 198.140152 71564.164062 199.112106 57782.027344 199.147858 1564331.375 200.155457 40999.851562 201.126083 39903.117188 201.144196 12130.691406 201.163666 337762.28125 203.106049 10422.321289 203.142334 54194.414062 203.178787 18774.708984 205.104355 11587.345703 205.121689 72890.640625 207.11795 24289.728516 207.137558 147847.953125 208.124786 12931.594727 209.132446 491131.84375 209.152466 36354.328125 210.139664 59358.394531 211.147781 643783.125 212.155762 66965.53125 213.128326 44963.417969 213.163422 1291721.25 214.171036 31678.851562 215.144058 55781.191406 215.179092 265846.09375 217.122803 13423.458008 217.159424 45830.292969 219.138733 41555.769531 219.175522 9206.357422 221.131943 23696.337891 221.153381 119408.117188 222.139679 16817.650391 223.147995 161844.40625 223.168823 12577.777344 225.129745 12736.125977 225.163361 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25881.765625 273.184326 273233.0 275.200653 42868.859375 277.193939 30472.367188 279.209442 20841.619141 281.190155 21961.976562 285.183319 49721.242188 286.192963 16077.563477 287.199799 82746.375 289.21814 11235.393555 291.209442 23497.861328 293.224213 45059.363281 295.205414 25129.277344 295.241913 38542.863281 297.184448 15843.616211 299.199921 77806.65625 301.217377 20402.941406 309.220551 16305.326172 309.257355 49185.882812 311.201477 44991.699219 313.216095 35611.289062 317.225861 25391.888672 319.24118 251866.734375 325.217224 21238.607422 327.231079 71035.632812 327.264496 12806.286133 335.236481 25086.5 337.251648 251609.21875 340.238129 15288.916016 353.246765 449989.21875 353.291321 17734.677734 355.171509 28515.759766 355.26239 3980827.0 355.332581 16890.736328 355.35379 28100.496094 355.379669 13175.65332 356.266602 10156.78418 366.279114 10002.601562 371.257446 36375.300781 373.271881 71293.898438 384.288788 358672.25 402.299744 989569.6875 404.315857 15529.955078 408.309631 16805.636719 420.310028 1660717.5 421.312256 8279.092773 515.362061 9865.726562 533.373413 19724.568359 534.357666 17319.580078 551.205078 44066.050781 551.383484 8432267.0 551.45105 115683.390625 551.51886 65580.84375 551.558167 52769.617188 552.38385 22065.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016341889 PEPMASS=528.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=AXZNHVHGGMTCTO-FNRGVTBASA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341889 SCANS=222 50.907742 35845.261719 55.054989 117593.28125 58.480202 43031.667969 58.704189 74877.054688 58.707371 761899.25 65.03952 49624.46875 67.054817 205288.671875 69.070427 153680.78125 77.894348 45255.441406 79.054863 336375.09375 81.07048 707225.0625 83.049431 54819.550781 83.085876 184810.234375 85.065277 143861.53125 90.037857 296399.5 91.04113 69896.609375 91.054764 504848.40625 92.033569 270360.6875 92.551826 338785.09375 93.070351 801692.4375 95.085968 723384.5625 96.678123 49243.582031 99.044327 163755.3125 101.060059 307484.9375 103.054443 170383.359375 105.07016 1110784.875 107.085823 1061380.875 107.423798 61082.667969 109.065117 132232.3125 109.101387 525922.875 117.070107 294786.53125 118.032051 139093.71875 119.085587 1291747.75 120.027977 88562.296875 121.064857 11586407.0 121.101212 571922.5625 123.080482 206570.953125 123.116997 148613.078125 129.069824 147213.359375 131.085541 814652.75 132.08902 93016.0625 133.101028 1181819.625 135.079819 65907.195312 135.116653 492231.59375 136.042374 678847.25 137.045944 166470.609375 137.096191 117108.632812 138.038284 722354.125 138.047668 90508.148438 138.091125 5638154.0 141.070114 60298.28125 141.090485 116487.226562 142.076584 59727.691406 143.085587 576888.9375 144.092331 78551.398438 145.089417 78963.109375 145.100998 2110288.0 147.116592 1349695.5 148.12001 96162.640625 149.095886 136896.5625 149.132523 221741.1875 153.090607 60986.507812 155.08522 119103.445312 156.092514 72093.96875 157.101105 1043659.75 158.108871 73818.039062 159.116638 1783118.5 161.0952 54421.5625 161.132339 855834.5625 163.111542 167004.0 163.148178 121188.617188 166.420212 50663.835938 167.106583 110621.640625 169.100769 363010.78125 170.108765 115293.414062 171.116623 771714.375 172.123734 104264.992188 173.132324 728250.3125 175.111435 85182.398438 175.147766 267611.5 177.090302 52156.816406 177.127975 113113.476562 179.107635 60820.390625 181.101059 93734.703125 181.122208 161224.703125 183.116516 570613.8125 185.095551 84260.734375 185.132172 1133859.0 186.138596 94771.867188 187.111893 136839.25 187.147858 517619.15625 189.127258 66603.609375 189.163452 98526.296875 191.105789 96094.195312 193.122894 144949.578125 195.117508 103847.03125 195.137558 79177.953125 196.124008 116978.507812 197.132004 254468.171875 199.147873 1704953.125 200.150436 63703.632812 201.163559 376732.46875 205.122223 115981.804688 207.137909 64630.839844 209.132095 451202.5 210.138062 79172.617188 211.147827 658787.5 212.155807 73461.476562 213.163452 1309707.375 214.168259 72601.71875 215.180099 272341.84375 217.15918 62704.554688 221.153961 158462.59375 223.148224 144814.5 225.163437 479417.71875 227.142944 614408.25 227.178726 794706.125 229.158356 193704.84375 229.195099 61920.492188 233.153992 81506.15625 235.169098 115943.945312 237.163513 292215.96875 239.178879 1260283.375 240.183289 74017.320312 241.159012 101744.664062 241.193787 297477.65625 243.174454 133460.0 245.152985 782411.6875 247.168747 579539.125 249.185425 51686.484375 253.19429 80273.289062 254.202133 599462.6875 255.172791 103229.242188 255.209915 302224.75 259.168579 532927.6875 261.185028 447520.375 273.184296 410371.875 287.199219 93439.820312 299.201324 95634.625 309.256805 84700.492188 319.241669 341402.53125 337.251709 431130.0625 355.262512 6731867.5 356.265961 348349.53125 357.268341 807417.8125 443.561798 55339.390625 445.434723 62723.742188 445.492035 65522.949219 466.274719 52440.730469 528.368774 13549161.0 529.370239 72540.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016341890 PEPMASS=528.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(4-11-29(37)38)24-9-10-25-30-26(18-28(36)32(24,25)3)31(2)14-12-22(16-21(31)17-27(30)35)33-15-13-20-5-7-23(34)8-6-20/h5-8,19,21-22,24-28,30,33-36H,4,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 INCHIAUX=AXZNHVHGGMTCTO-FNRGVTBASA-N PUBMED=3-ox-cholicacid_Amine_batch2_P6_A7_2.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341890 SCANS=223 50.412891 13827.273438 51.02393 15827.274414 54.705231 18036.761719 55.054939 78915.164062 56.706059 25606.619141 58.702572 22161.546875 58.70417 88764.09375 58.707432 737769.3125 63.909519 15599.0 65.03952 20554.222656 67.055023 120514.726562 69.070427 71465.226562 77.039261 33278.222656 79.05481 160940.109375 79.755096 16617.550781 81.070473 358563.96875 83.049767 25874.396484 83.08606 109776.5 85.065353 58668.386719 90.03756 74647.460938 91.054771 329065.34375 92.033546 61984.332031 92.547882 41226.578125 92.554268 87658.390625 93.070374 506177.5 95.049667 50026.527344 95.080307 32256.660156 95.085983 441666.0625 97.065559 21167.318359 97.101952 21887.162109 99.04438 80847.765625 101.060211 122241.414062 103.054649 125869.84375 105.070251 598755.0 107.085854 566390.25 109.065109 45997.082031 109.101509 305531.5 117.070236 124848.859375 118.032127 17343.925781 119.085716 616431.5625 119.15168 19142.349609 120.028023 27738.894531 121.064941 10751570.0 121.082764 71918.765625 121.101051 325294.34375 123.080704 79166.179688 123.117317 39708.273438 127.075752 35516.789062 128.062561 25459.029297 129.069931 87928.414062 130.078125 28532.275391 131.075867 24130.785156 131.085648 414741.03125 133.101242 534144.8125 133.352798 20433.552734 135.080505 44883.738281 135.11676 253198.09375 136.042282 225982.109375 136.07576 50100.046875 137.045609 58347.71875 137.0961 27951.267578 138.038361 173944.640625 138.091248 2969040.25 139.075287 19515.113281 141.091476 29764.070312 142.078003 21044.84375 143.085403 352418.96875 144.093567 69841.734375 145.089447 42581.621094 145.101105 1113682.375 145.1129 40067.382812 145.124954 21278.978516 147.080139 30151.740234 147.116684 744840.0625 149.096176 79385.0625 149.13266 117608.78125 153.091446 34130.460938 155.085892 58853.25 156.093277 39372.480469 157.101135 487555.96875 158.108612 19123.523438 159.116791 961740.5 161.095764 22921.826172 161.120392 38258.96875 161.132553 413134.96875 163.111572 62399.25 163.147919 70698.867188 165.127457 31697.728516 167.106628 49614.492188 169.100967 213455.484375 170.108444 27644.988281 171.116577 450921.8125 172.125046 43522.632812 173.096542 40395.855469 173.132431 381274.3125 175.111572 62134.992188 175.148331 117025.523438 176.107132 26261.203125 177.12793 55448.816406 181.101044 37536.667969 181.121948 64213.117188 183.116531 270788.0 184.125504 35541.460938 185.096542 59342.222656 185.132355 562391.0625 186.13945 38754.988281 187.112411 35333.378906 187.147888 243602.90625 189.127563 48975.507812 189.164261 53435.835938 191.106842 38081.4375 191.143234 22486.167969 193.123047 60459.886719 195.11731 59579.914062 195.137177 44824.9375 196.123596 44959.371094 197.132599 197533.921875 198.141357 48219.484375 199.112503 26986.939453 199.147995 760524.25 200.154877 36519.382812 201.163971 138255.359375 203.143173 28791.746094 205.123306 35692.140625 207.137543 49472.902344 209.132629 188049.625 209.152054 32849.402344 211.147949 290191.5625 212.155838 52683.292969 212.880371 20975.771484 213.129318 30230.757812 213.163406 583734.5 214.170334 32687.140625 215.143646 20192.121094 215.179459 99860.0625 221.133698 25765.560547 221.153992 40551.121094 223.1483 60632.253906 225.163284 155887.5 227.143311 240081.421875 227.178787 388282.46875 229.159042 54993.257812 229.19397 23278.828125 233.153061 28578.871094 237.164444 75096.960938 239.179184 699069.6875 241.159164 45650.089844 241.193741 86593.015625 243.175446 41375.328125 245.153259 290355.59375 247.169678 152596.375 249.185623 27582.072266 253.195023 32937.261719 254.202484 377709.3125 255.174042 35981.84375 255.210144 114560.34375 259.168549 112172.867188 261.184723 104160.84375 263.180115 38855.140625 273.184601 132267.21875 277.197723 22425.921875 286.19101 18835.480469 287.198883 39824.3125 299.20105 36119.054688 313.215546 53828.835938 319.241974 107439.21875 337.252014 102007.976562 355.262695 1650107.75 356.264618 32014.59375 357.270081 102143.367188 372.289764 28437.458984 373.272614 22390.662109 390.296967 25837.005859 408.30899 93717.40625 492.28421 20349.634766 492.353058 216475.4375 500.613708 18619.878906 510.361511 398398.09375 528.158752 32223.904297 528.36853 13457025.0 541.267822 21943.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016341891 PEPMASS=528.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 INCHIAUX=HBBRISHTVFESGE-KGNFGCGWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341891 SCANS=224 55.05489 119314.078125 56.70195 40780.777344 56.729649 34407.042969 57.765171 40264.910156 58.703049 78380.382812 58.792759 32565.244141 67.054947 329785.0625 69.070389 76116.273438 78.037323 36354.675781 79.054947 217942.828125 80.05011 53361.375 80.065773 36762.929688 81.066139 56194.179688 81.070503 752299.3125 83.049492 35159.421875 83.086014 287298.09375 85.065331 84038.757812 91.054741 170467.921875 92.552048 238983.765625 93.070503 587375.1875 95.085999 834249.3125 97.101593 80815.15625 98.330009 33882.003906 99.044357 142928.609375 101.059937 143145.0 105.07019 554977.875 107.085777 947131.9375 108.044579 184621.65625 109.064651 72736.960938 109.094292 73506.539062 109.101448 1026667.25 117.069527 65689.414062 119.077667 72894.734375 119.085663 922969.0 121.093224 64536.1875 121.101303 895707.4375 123.080994 49440.71875 123.117073 182160.328125 126.054817 43198.980469 127.075279 65546.390625 131.085648 258417.125 132.318542 34311.472656 133.10112 909107.125 135.080383 83561.992188 135.116776 1030643.375 136.0392 10245068.0 136.232742 39157.308594 137.09523 45803.941406 137.132706 50026.296875 143.08551 108253.625 145.100952 472195.90625 147.080673 86977.101562 147.116684 1321712.25 147.185715 46039.386719 149.09613 125500.4375 149.132248 873662.0 153.091064 103668.96875 154.049683 9354915.0 157.101074 151288.359375 159.116653 489778.9375 160.124619 41849.574219 161.132187 955665.625 163.112152 77865.179688 163.147812 520002.21875 165.090958 60188.730469 165.317993 36285.355469 167.106415 136784.46875 169.101105 143539.359375 171.117172 119424.929688 173.095657 37885.726562 173.132446 323314.3125 175.111649 140449.3125 175.147949 527204.5 177.127136 153564.5625 177.163132 93273.117188 179.105774 93001.570312 181.122269 167486.46875 182.013535 40539.894531 183.116837 152715.390625 185.131622 206351.859375 187.111588 45764.554688 187.147766 387526.03125 189.12619 47698.160156 189.163177 258408.875 193.122147 351123.4375 195.137939 323088.25 196.124481 107674.054688 196.917023 45188.085938 197.131927 85128.710938 199.148163 113511.953125 201.16362 482628.71875 203.14299 136245.171875 203.180389 225581.46875 205.122025 43818.382812 205.158646 59491.878906 207.137497 240708.46875 209.134262 45335.777344 209.153671 116604.703125 210.142593 49675.433594 211.147598 480715.03125 213.163727 54666.867188 215.14505 59721.847656 215.179276 672080.125 217.157745 40840.984375 217.19516 163889.5625 221.153336 470567.15625 223.169586 63259.695312 225.162979 191085.109375 227.179092 45942.320312 229.15863 243642.875 229.194504 277348.875 233.153595 100555.023438 235.168915 307509.21875 239.178925 88141.40625 243.174957 106431.71875 243.210587 160868.0 247.168869 719415.9375 249.185455 104774.414062 257.189545 82147.40625 257.225769 73094.554688 261.184814 509922.3125 273.185638 54397.8125 275.200378 405047.15625 289.215332 72671.6875 297.256683 40480.792969 298.843048 50120.785156 311.272461 269219.4375 321.256348 266720.0 339.268036 425780.4375 357.278107 3612655.0 424.820251 38449.125 492.312592 93488.828125 510.321075 923162.3125 528.331604 1567545.125 528.411926 74381.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016341892 PEPMASS=528.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(7-10-26(35)36)21-8-9-22-27-23(12-14-31(21,22)3)30(2)13-11-19(15-18(30)16-25(27)34)32-28-20(29(37)38)5-4-6-24(28)33/h4-6,17-19,21-23,25,27,32-34H,7-16H2,1-3H3,(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,25-,27+,30+,31-/m1/s1 INCHIAUX=HBBRISHTVFESGE-KGNFGCGWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341892 SCANS=225 53.039478 7202.797363 53.885448 3916.498291 55.055031 33066.039062 58.703331 4111.035156 63.02412 3755.469727 67.054947 96511.210938 69.070686 28613.65625 71.04969 6200.09375 71.130653 3750.237793 79.054817 64987.441406 80.050102 32482.263672 81.070473 222796.515625 81.074364 4123.703613 81.07534 6914.418945 83.04953 11612.003906 83.08609 76009.578125 85.065369 35949.238281 91.054649 62551.878906 92.550179 20087.833984 93.064484 9228.551758 93.070351 174581.078125 93.074799 2643.925293 95.049477 6994.251953 95.085968 282185.75 95.092293 8351.900391 97.065063 9718.208008 97.101723 13305.847656 99.044548 25648.972656 99.080254 5052.250488 101.06002 46086.484375 103.054161 4389.345215 105.063057 8986.770508 105.070213 209437.6875 107.078209 4434.069824 107.085777 260803.640625 108.044647 88713.671875 109.065086 22597.070312 109.101479 279603.25 110.873627 3837.818848 111.080902 6365.158691 111.117249 6771.717285 117.070107 14926.499023 119.08567 295939.65625 119.094437 10024.550781 121.010971 6320.803223 121.064484 9951.285156 121.10128 239938.984375 121.110313 6993.577148 123.031448 11520.538086 123.080429 29438.314453 123.116867 51685.300781 124.075233 4913.888672 126.054817 21655.591797 127.075363 25074.248047 129.070175 10876.604492 131.085556 74744.390625 133.101135 276883.625 135.081024 20637.431641 135.106216 8677.994141 135.116714 254006.078125 135.127396 5540.500488 136.017548 27897.597656 136.021927 16640.847656 136.039185 3894975.0 136.060593 27421.695312 136.074081 9913.618164 137.042648 4413.050781 137.095947 12396.145508 137.13237 19073.322266 138.091034 9315.62207 139.075424 9093.175781 141.090866 12232.591797 142.077179 5500.107422 143.085541 33317.449219 144.092651 5856.904297 145.100998 131161.03125 146.108566 6331.138672 147.080002 13522.685547 147.116669 372843.625 149.09581 29649.160156 149.132401 241971.75 150.09169 5459.600586 151.111404 7318.988281 153.090332 20561.212891 154.023956 13103.296875 154.049683 1958108.25 154.069763 8229.981445 154.075912 14884.086914 155.085129 13227.34375 156.093384 4894.691895 157.100983 39311.253906 158.109467 6198.587891 159.116699 137220.8125 160.124695 11478.010742 161.096054 17296.566406 161.118484 8657.638672 161.132263 265190.0625 163.111908 21027.042969 163.147903 139977.4375 163.161743 6237.898438 165.090759 12293.036133 165.12709 7814.171387 167.106171 37398.675781 169.100967 53186.605469 170.109024 6752.438965 171.11676 38112.097656 173.095566 12353.140625 173.132217 85824.5625 175.11171 37590.242188 175.147751 144612.0625 177.091034 5167.239258 177.127228 39120.3125 177.163483 36674.949219 179.106369 23557.876953 181.100388 7100.584473 181.121964 39647.476562 182.108536 5355.281738 183.116562 48886.53125 185.132156 55763.46875 187.111816 13380.614258 187.147827 106479.242188 189.127823 22239.429688 189.163452 73708.40625 191.10675 10145.033203 191.142273 7075.983398 191.178848 4798.969727 193.121994 89286.234375 195.137695 73584.320312 196.125092 22331.205078 197.132095 31520.353516 199.147919 42432.269531 201.12738 6310.266602 201.163544 180691.15625 203.143204 39318.09375 203.179382 51662.773438 205.122574 8373.630859 205.1586 14301.759766 207.137863 59663.632812 209.132446 8810.49707 209.153595 20763.953125 210.140656 14422.705078 211.147827 117182.539062 213.163513 16998.132812 215.143265 16524.228516 215.179138 207951.875 217.158585 22256.787109 217.194702 48956.148438 219.137039 7655.205078 221.153152 95485.5625 223.16832 23344.746094 225.16333 72304.648438 227.179077 11425.176758 229.158417 68207.984375 229.194565 58839.878906 231.173798 11633.713867 231.209839 5886.753418 233.153549 30507.216797 235.168503 58282.964844 239.179245 25797.328125 241.194443 7198.803711 243.174164 39309.75 243.209915 36203.339844 245.15271 4581.443359 247.168945 171696.8125 249.184723 35095.804688 251.17897 5862.442383 253.193146 7879.905762 255.209747 8948.963867 256.958344 4695.191406 257.190308 11477.90918 257.225983 23181.724609 261.184418 200550.265625 263.200378 8704.535156 265.195648 13340.609375 273.184326 5136.436523 275.199982 93287.210938 279.209229 4663.717285 289.216309 13557.297852 297.22171 7300.094238 301.216125 15226.019531 311.23941 3700.820068 311.272705 103949.585938 315.229095 5816.48877 321.257477 98828.132812 335.609741 4181.85791 339.267395 113854.4375 357.278168 828944.75 409.735565 4729.187012 506.973694 4597.474609 510.320831 14039.293945 528.328979 62672.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016341893 PEPMASS=449.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C26H44N2O4/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28-27-16(2)29)13-17(25)14-22(24)30/h15,17-22,24,28,30H,5-14H2,1-4H3,(H,27,29)(H,31,32)/t15-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=FPSSVNIWTFSMCW-INAXEKAFSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341893 SCANS=226 50.058262 483900.78125 55.055069 1952657.75 55.471218 634821.125 57.045429 1320495.625 58.029541 779348.75 58.20636 539268.4375 59.622551 545949.0625 63.041401 601724.6875 64.982697 496528.28125 67.055023 5588207.0 69.070663 1476520.875 75.055977 100635016.0 79.054863 4566504.0 81.066048 1197072.125 81.070503 13104921.0 83.049812 985225.3125 83.086159 3684056.5 85.065422 2491553.5 91.054466 3567961.0 92.547981 1612745.125 92.554253 2440478.5 93.070328 12378428.0 95.085953 17931504.0 99.044601 2086715.625 101.060349 2165956.25 105.070084 10906815.0 107.085823 20191696.0 107.09317 788277.625 109.065002 1535206.625 109.101433 15856425.0 117.070328 1391452.875 119.085716 14772324.0 121.101219 19020506.0 123.080902 1981267.375 123.117073 3308271.25 125.095596 810459.4375 127.076027 1999703.75 131.085342 4324980.5 133.101151 17369130.0 135.080658 1342609.375 135.116669 17776952.0 137.095886 1152687.25 137.133011 710016.875 143.085648 2215907.5 145.101105 8524733.0 145.82077 655576.0 147.080978 992300.8125 147.116669 20477540.0 149.096268 2582065.75 149.13237 16661775.0 153.091599 1820357.0 155.086105 1222338.0 157.101822 2672351.75 159.116562 10533850.0 161.096237 1329156.125 161.132263 16637819.0 161.144897 1174010.125 163.112473 1753264.75 163.147842 8177709.0 165.091934 868338.9375 167.106781 2490483.25 169.101471 2897533.25 169.926346 606640.5625 171.117584 2319829.75 173.132584 5327656.0 175.112579 1777763.875 175.147873 9023104.0 177.128006 3194341.75 177.164185 3475289.5 179.10733 823624.8125 181.108658 614497.5625 181.121567 3090760.0 183.11673 3086476.5 185.132431 4584482.0 187.111496 992861.4375 187.148087 8585938.0 189.127899 1676352.125 189.163116 3160198.5 191.143173 1531567.0 193.122726 3600425.0 194.429153 672909.6875 195.137589 5282022.5 196.124451 671798.375 199.148376 3024551.0 201.163681 7111890.5 203.143555 2337460.0 203.179062 3280345.25 205.159561 958241.5625 207.138626 2757146.75 209.135391 682894.5625 209.154419 1958690.75 211.147781 9541816.0 213.164566 2518031.0 215.143906 1631728.375 215.179214 11507203.0 217.160538 871719.6875 217.196121 2851009.25 221.153473 9280397.0 225.163132 4186863.75 227.179489 1618883.0 229.158844 5892927.5 229.194534 4587765.0 231.174973 1508129.125 233.153549 1473751.5 235.167725 3615197.5 239.180542 2188085.5 243.174774 1736195.625 243.211624 3653162.75 247.168625 11376194.0 249.184906 3862066.0 257.191742 939213.625 257.226746 701024.1875 261.184387 7365158.5 263.201324 2237249.25 265.194336 1335040.625 275.200592 6064968.0 279.210724 987692.5 297.219818 824516.625 301.216736 1609714.625 321.25708 12194050.0 339.2677 13593804.0 339.305084 835849.8125 357.237976 633848.3125 357.278198 48260496.0 371.303589 3752738.0 372.289886 1243878.75 395.3078 2086114.375 413.315765 18922360.0 431.326294 55979460.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341894 PEPMASS=466.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C26H44N2O4/c1-15(5-8-23(31)32)19-6-7-20-24-21(10-12-26(19,20)4)25(3)11-9-18(28-27-16(2)29)13-17(25)14-22(24)30/h15,17-22,24,28,30H,5-14H2,1-4H3,(H,27,29)(H,31,32)/t15-,17+,18?,19-,20+,21+,22-,24+,25+,26-/m1/s1 INCHIAUX=FPSSVNIWTFSMCW-INAXEKAFSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341894 SCANS=227 55.055119 10126.40918 55.926651 2796.288818 57.04557 7219.194824 58.029629 4064.950928 67.05497 19865.390625 69.070793 4593.140137 75.055977 412842.4375 79.054939 15516.875977 79.424393 3218.467285 81.07048 53247.875 83.08625 21592.693359 85.065353 4907.157227 91.054893 12312.255859 92.552017 23223.902344 93.070396 50869.78125 95.085938 71475.632812 96.657516 3624.119141 97.101997 5106.269043 99.044456 11431.605469 101.060272 11662.856445 105.070198 50088.355469 107.0858 80604.289062 109.06517 7189.556641 109.101433 75352.46875 112.112007 3186.878418 117.069908 3036.786377 119.085678 69681.0625 121.101257 75756.0 123.080627 11207.043945 123.116997 17807.759766 127.075233 7224.098633 131.085068 27239.363281 133.101074 77107.78125 135.080704 7643.34375 135.116684 76854.625 137.095932 6822.838379 141.091003 5210.472656 143.085815 10557.557617 145.101013 36409.011719 147.116684 88862.15625 149.096054 14296.579102 149.132202 62512.503906 153.09111 9540.287109 155.084915 3665.744873 157.101547 10651.207031 159.116745 35333.980469 161.132294 77979.835938 163.112 5811.01416 163.147736 33434.5 165.091217 4138.389648 167.106415 13657.667969 169.101349 12850.299805 171.116791 9780.020508 173.132217 29445.708984 175.111893 12936.34082 175.14769 44973.015625 177.127151 15867.561523 177.163452 7878.646484 179.106339 3939.239014 181.122711 10553.628906 183.116959 13701.862305 185.118729 4068.555664 185.131912 21308.835938 187.148178 29353.914062 188.285172 3493.32666 189.127396 5108.487305 189.163177 17509.755859 191.142731 5939.871582 193.122055 14522.006836 195.137924 22613.365234 196.12471 4909.984863 197.132416 9315.585938 199.148193 12949.737305 201.163681 34633.015625 203.14328 12525.624023 203.178848 16275.992188 207.138474 11369.892578 209.15242 6739.357422 211.147903 37231.664062 213.073441 3085.500488 213.163559 17744.447266 215.144928 4055.07959 215.179062 56643.683594 217.157593 4346.569824 217.194992 9775.982422 219.174622 3599.411377 221.153152 39868.097656 222.113953 3074.473633 225.164413 18139.324219 227.179199 7757.542969 229.158844 23260.597656 229.194244 21184.089844 231.174805 4715.621582 233.154083 4203.94873 235.170319 15433.859375 239.17894 13187.668945 241.195938 5296.094727 243.174133 9949.430664 243.209885 16470.767578 247.169083 52364.582031 249.184601 13392.220703 257.191345 5880.490234 257.224609 6452.016602 261.184448 34495.230469 263.200867 12160.56543 275.200348 32917.632812 279.20993 4396.605469 289.21637 6042.19873 297.221436 6915.471191 301.217346 7213.282715 315.233459 3998.728027 321.257294 63395.585938 339.268188 71392.765625 350.522034 3544.360352 357.278229 256838.65625 371.305573 17933.498047 372.288788 4109.990723 390.121582 3340.352295 393.888733 3609.879639 395.305725 18789.384766 413.315826 146577.109375 431.326233 922701.4375 431.447388 5422.17041 448.325653 4277.69873 449.337006 30788.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016341895 PEPMASS=484.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=VIDHAIQJHYWPOZ-CISRAJJOSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341895 SCANS=228 53.815609 517612.96875 55.055038 606143.625 58.994961 95958.265625 65.039223 588952.4375 67.054993 2681237.0 69.070648 955757.4375 74.096916 114049.078125 77.039581 137607.0 79.054741 1441828.875 81.065536 176395.484375 81.07045 6035126.0 81.075432 153691.078125 82.065613 116803.320312 83.049728 360293.1875 83.086197 1843356.0 85.065376 970981.8125 91.054619 1586057.125 92.04995 2695205.25 92.55011 743498.4375 93.033882 280986.78125 93.070351 4510356.0 95.049568 201400.265625 95.085983 7473244.0 95.092262 262713.8125 97.065117 230693.5625 97.101547 371282.5 99.044472 950949.5625 101.060043 1302687.125 105.070213 4906721.0 107.085831 6725754.5 107.093292 277314.96875 109.064919 481345.59375 109.101448 7956751.5 110.040161 180130.984375 110.044609 423339.15625 110.060303 80154824.0 110.07238 420954.4375 110.075989 522133.15625 111.044327 594222.375 111.081078 229019.796875 111.11721 149008.078125 115.074982 153837.515625 117.07 524182.125 119.085663 7795361.0 119.094498 236568.6875 121.064598 193040.0 121.101257 7171208.5 123.080544 562658.0 123.116997 1663485.75 125.096001 299544.40625 127.075081 613008.3125 129.070435 171813.984375 131.08548 2007497.75 133.101135 7259332.0 135.071213 154156.359375 135.080307 643580.0 135.106064 212605.3125 135.116714 7852787.0 136.075729 235668.65625 137.095734 419346.65625 137.132187 644305.4375 139.075272 329686.5 141.090805 279851.875 142.076828 154960.3125 143.085434 726527.75 144.092941 158411.921875 145.101059 4362124.0 147.080368 232586.015625 147.116638 10158966.0 147.133942 184561.671875 149.096176 775497.9375 149.132324 7033221.0 151.111481 273281.90625 151.147568 152851.09375 153.090912 986887.9375 155.085205 531271.0625 157.101181 1228458.875 159.116653 4187441.0 160.124207 153424.609375 161.095673 355444.84375 161.120941 188924.796875 161.132217 7429576.0 163.112061 740351.1875 163.147812 4359671.5 165.090973 423632.46875 165.127472 257519.390625 167.106705 1018723.25 169.100845 1677405.875 171.116669 953315.4375 173.096024 329830.65625 173.132492 2650234.0 175.11174 966519.1875 175.147949 3887527.75 177.090103 298190.28125 177.127365 951513.625 177.163315 872741.4375 179.106766 696636.25 181.12207 1354810.25 183.116486 1204039.75 185.132446 1454930.5 187.112305 386198.53125 187.147888 3085018.75 189.127808 745001.0625 189.163528 2097047.5 191.106171 369323.0625 191.141937 287908.8125 191.178391 146315.109375 193.122299 2845175.25 195.137955 1814265.875 196.124512 621125.5 197.132309 747022.625 198.758118 139562.46875 199.14769 1012505.8125 201.127991 188446.453125 201.144714 219103.9375 201.163559 4960697.0 203.143311 967289.375 203.179245 1489587.125 205.123047 132059.078125 205.158264 364659.78125 207.137878 2336850.25 209.135284 164783.015625 209.15329 674713.375 210.139801 467568.4375 211.147919 3635438.75 213.16272 749136.375 215.142944 502321.5625 215.162933 92524.859375 215.179047 6488531.0 217.159088 554877.0 217.194366 1589120.75 219.13797 343116.53125 221.153091 3689236.0 223.169266 878250.875 225.163696 2113253.5 227.178802 340676.09375 229.158905 1996412.625 229.194275 2014299.875 231.173828 215823.84375 233.153778 861256.6875 235.169022 2482843.5 239.179047 511462.40625 241.194626 345820.59375 243.173767 1467127.625 243.210175 1371548.125 247.143204 268318.03125 247.168869 5973529.5 249.184189 1370101.375 251.179626 246461.296875 253.194138 148947.78125 255.210083 290624.0625 257.18927 578362.875 257.225922 753805.125 261.161926 133384.4375 261.184479 6635713.5 261.212494 295332.5625 263.200104 320436.5625 265.194763 274554.21875 273.185791 179194.078125 275.199982 3085205.0 283.206635 180321.75 287.20105 321636.4375 289.215179 397650.84375 295.240082 195662.5 297.221344 185629.984375 297.25592 147599.5625 301.215912 399368.875 311.237366 111795.664062 311.272583 3518609.0 315.229919 203626.3125 321.257263 3140878.0 339.267639 4224895.5 357.18692 202681.5 357.278168 34447176.0 415.902588 144582.015625 466.331543 897185.3125 484.341492 9707443.0 499.910736 145532.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016341896 PEPMASS=484.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(4-11-27(34)35)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(16-19(29)17-26(28)33)31-20-5-7-22(32)8-6-20/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3,(H,34,35)/t18-,19+,21?,23-,24+,25+,26-,28+,29+,30-/m1/s1 INCHIAUX=VIDHAIQJHYWPOZ-CISRAJJOSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341896 SCANS=229 51.81427 610701.25 53.414612 238146.84375 53.813419 241212.953125 53.815609 998574.375 55.055099 950799.4375 62.0606 223232.875 65.039421 594552.6875 67.052299 223531.78125 67.05497 2265612.5 69.070503 985257.0 79.054817 1456628.375 81.070457 5804581.0 83.049828 322940.90625 83.086166 2146534.5 85.065193 1142704.875 91.05471 1243367.25 92.049957 2610411.25 92.551361 1248578.125 93.070312 5217218.5 95.085953 7851228.5 97.101357 520067.375 99.044327 1086541.5 101.06012 1186031.375 105.070198 4913152.0 107.085777 6916009.0 107.7323 301766.28125 109.064949 619875.75 109.101486 8041934.5 110.060272 82019928.0 111.044243 325901.46875 117.070183 348066.78125 119.085602 7591681.0 121.10128 7352028.0 122.060097 449083.28125 123.080383 640084.875 123.116783 1723385.0 125.096817 314357.46875 127.075249 964345.5 131.085403 1965675.5 133.101028 7963018.5 135.079865 565562.8125 135.116669 8915875.0 137.096222 477376.53125 137.131866 492944.75 143.085205 739572.3125 145.101028 3999589.5 147.116577 10755154.0 149.09581 1084636.125 149.132324 6659090.0 153.090714 800359.0 155.085648 790206.375 157.101257 986880.1875 159.116669 4302093.5 159.129028 375391.6875 161.095398 456473.53125 161.132217 7113120.0 163.111694 622519.6875 163.147797 4385120.0 163.308945 248748.140625 165.091187 503387.375 167.106659 1195574.0 169.100464 1380649.5 169.330444 264309.6875 169.345474 266266.46875 171.116821 1083144.375 173.132126 1972386.75 175.111496 1214415.0 175.14798 4579884.5 177.089798 297751.625 177.127243 1015364.625 177.164078 731581.75 179.106369 561438.5 181.122284 964789.8125 183.116821 965180.75 185.132385 1353331.875 187.147858 3354895.25 189.127243 715144.875 189.16391 1693996.625 191.142532 402359.4375 193.122025 2253039.25 195.121323 309569.28125 195.137558 2076408.125 196.123611 579712.5625 197.13266 814494.4375 199.147858 1314833.375 201.16362 4470514.0 203.143127 1019095.3125 203.179474 1360800.375 207.137756 2262800.25 209.133774 332986.46875 209.153503 729900.875 211.147629 3789341.0 213.902039 354538.96875 215.17926 5791204.0 217.158737 579685.1875 217.194794 1402689.125 221.153168 3361832.75 223.168884 584436.8125 225.16333 1587470.125 227.179352 525878.5 229.159729 1377723.75 229.195023 1802877.25 231.175049 328551.09375 233.15358 749756.8125 235.16893 1436697.375 239.179932 660101.6875 243.174377 669285.0 243.2099 1780683.875 247.169159 5108621.5 249.185013 1318981.375 255.498596 295498.0 257.189606 350763.65625 257.226196 837444.375 261.184601 4357792.0 263.199463 432935.9375 265.195068 415475.46875 275.200531 3793542.5 289.216431 545140.4375 301.215485 642727.5 311.272247 2405836.25 321.256805 2657825.5 332.350067 335665.75 339.267426 3343785.5 357.277954 29439856.0 448.319794 469385.46875 466.330841 13038732.0 484.341217 20807934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341897 PEPMASS=740.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=amoxicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O8S/c1-20(6-13-29(46)47)25-11-12-26-30-27(15-17-40(25,26)5)39(4)16-14-23(18-22(39)19-28(30)45)41-31(21-7-9-24(44)10-8-21)34(48)42-32-35(49)43-33(37(50)51)38(2,3)52-36(32)43/h7-10,20,22-23,25-28,30-33,36,41,44-45H,6,11-19H2,1-5H3,(H,42,48)(H,46,47)(H,50,51)/t20-,22+,23?,25-,26+,27+,28-,30+,31?,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=DSQYWPXGQQKANX-QLPWKJSPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341897 SCANS=230 64.636887 3117.568604 67.054771 7902.814453 70.065659 7187.924316 72.535347 3131.36084 79.05481 5092.699219 80.162621 3175.250488 81.07032 15446.111328 86.006363 11238.510742 91.221443 4088.536865 92.551239 24863.015625 93.070297 9729.957031 95.08606 21372.144531 96.044853 5665.833984 105.070099 12112.186523 106.469803 3398.304688 107.049683 4233.611816 107.085747 25411.949219 109.101318 19606.277344 111.226479 3655.122803 113.593224 3512.680908 114.000992 195147.328125 114.037239 7592.919434 119.085373 18676.978516 121.101051 17314.986328 122.059776 10281.510742 123.116829 4839.916504 133.100906 18435.857422 134.05986 14315.724609 135.116623 22797.089844 137.005737 9146.869141 137.070648 9687.625 139.020706 4851.35791 145.101212 8449.46875 147.116714 26742.662109 149.132202 16271.234375 149.713104 4508.579102 153.09079 3545.876953 153.878052 3837.099854 159.116592 10709.756836 160.042328 10461.102539 161.131973 18567.111328 162.054382 7603.623047 163.020874 5663.356445 163.147339 17004.134766 165.065155 21637.048828 168.582916 3406.410156 169.100891 5215.756836 175.111511 5579.582031 175.147873 16791.539062 175.87825 4077.237061 177.126419 7135.47168 178.031952 4596.902832 180.047592 14812.586914 181.122482 3700.574951 185.132874 4972.288086 187.147583 11068.989258 189.163635 9676.248047 193.060059 8304.399414 193.122574 6962.887695 195.137955 7785.680664 201.163681 10507.583984 207.137985 6003.439941 208.042526 28752.994141 211.07103 13263.756836 211.146973 8604.594727 215.178696 18995.203125 221.153946 6696.146484 229.195267 4704.292969 234.022003 8817.115234 243.209961 8508.568359 247.168961 12793.21875 249.183929 7311.155273 261.18457 10946.367188 263.199402 6423.395996 275.084595 4472.540039 275.198761 8422.631836 305.095764 4287.14502 311.271027 4345.672852 321.091492 6834.56543 321.25647 6864.942383 339.266754 11748.285156 346.473236 3556.857178 349.083862 23812.267578 357.278015 116281.460938 374.30484 176754.96875 374.341492 3554.664062 390.208984 4344.924805 392.314972 60383.289062 410.326599 13488.880859 496.341217 9912.763672 740.398438 18829.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016341898 PEPMASS=724.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O7S/c1-21(11-14-29(45)46)25-12-13-26-30-27(16-18-40(25,26)5)39(4)17-15-24(19-23(39)20-28(30)44)41-31(22-9-7-6-8-10-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h6-10,21,23-28,30-33,36,41,44H,11-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23+,24?,25-,26+,27+,28-,30+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=QCHURJPYSMHQQN-MVPUCXORSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341898 SCANS=231 64.269234 3301.283203 67.054779 8434.704102 70.065567 4525.750977 79.054703 9560.613281 80.487999 3853.575928 81.070312 17424.697266 82.747597 3239.02417 83.085678 6681.297852 85.06427 3138.40625 91.054787 6621.24707 92.551338 22256.583984 93.070168 13822.552734 95.085747 23400.431641 99.044197 5308.930664 105.070122 11862.092773 106.065407 173221.90625 107.086021 21001.455078 109.101677 18612.173828 114.000877 20956.21875 114.037247 10757.086914 118.065086 9797.200195 119.085876 17464.828125 121.010803 4442.840332 121.101418 14976.908203 123.11721 3808.004883 131.085312 5787.491699 133.101089 28124.03125 135.116516 16099.12793 145.100906 13166.234375 146.060379 6330.874512 147.116913 30539.716797 149.096527 3890.441895 149.132492 15456.730469 159.116531 7800.310547 160.042572 68086.328125 161.132309 22898.244141 163.147491 9536.407227 164.052338 13663.282227 165.065048 7729.370605 167.106232 4204.767578 173.131989 5524.441895 174.054611 52025.777344 175.147995 12446.030273 187.1483 5353.013184 189.164032 3954.436768 191.080048 5438.416992 192.047409 68213.476562 193.121964 5918.004395 201.164337 8021.141113 211.071289 8459.375 211.147095 7520.369629 215.178589 12055.735352 217.195953 4943.949707 221.152634 4901.476074 225.163147 5018.548828 229.193909 4981.834961 247.168716 10170.960938 259.089355 5172.212891 261.184326 8926.886719 275.200134 4705.841309 292.687531 4149.572754 303.635712 4041.894531 333.09082 5406.628906 350.11615 74921.15625 357.27887 29743.568359 363.199677 3954.608887 374.305206 21025.660156 392.317047 6486.000977 447.260162 4095.213379 462.334747 27912.146484 480.347137 32758.408203 520.286865 4234.181152 706.387268 48815.054688 724.397888 93183.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016341899 PEPMASS=724.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O7S/c1-21(11-14-29(45)46)25-12-13-26-30-27(16-18-40(25,26)5)39(4)17-15-24(19-23(39)20-28(30)44)41-31(22-9-7-6-8-10-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h6-10,21,23-28,30-33,36,41,44H,11-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23+,24?,25-,26+,27+,28-,30+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=QCHURJPYSMHQQN-MVPUCXORSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341899 SCANS=232 52.54269 3029.798828 55.054821 3425.070068 59.0821 3363.942139 67.054901 14334.146484 69.070518 6348.588867 70.065903 3985.814697 73.084343 4219.432617 74.006462 5130.686523 75.8423 3253.464355 79.054993 21932.001953 80.488403 7485.10791 81.070457 28591.210938 83.086037 6655.865723 84.081146 3298.378662 91.054779 15352.232422 92.549606 17409.804688 92.555733 5363.80957 93.070343 22666.449219 95.085907 33531.179688 99.044083 3796.479248 100.200897 3795.178223 101.060371 5283.831055 105.070068 32882.011719 106.065376 397686.59375 107.085777 32945.023438 109.101479 28871.0 114.001053 40129.328125 114.037483 27922.273438 118.065247 24499.640625 119.085571 38156.15625 121.101257 22403.589844 123.117233 7098.833008 130.065262 6944.375977 131.085907 7720.631348 133.101227 26821.658203 135.116776 32445.490234 137.041977 4578.081543 143.086014 3801.555176 144.674469 4388.97168 145.101242 17022.265625 146.060059 14387.108398 147.02597 8296.637695 147.11673 50338.398438 149.132614 29473.408203 159.116699 21170.939453 160.04248 134551.140625 161.132553 27162.123047 162.03717 4166.632324 163.148636 13810.787109 164.052368 30491.277344 165.065704 11498.152344 167.082153 3587.631836 167.106552 5651.361816 169.100632 7483.514648 171.117508 4694.135742 173.131851 7351.937012 174.054611 129312.078125 174.069061 7162.416016 175.112473 6448.741211 175.148209 14756.722656 181.121475 4666.755859 183.116821 6934.01709 185.132858 8714.322266 187.14801 12451.938477 189.12709 4195.729492 189.164062 4680.506836 191.081711 15088.976562 192.047577 122809.523438 193.061188 4275.729004 193.122681 8885.112305 195.138321 4802.09375 197.132309 5166.536133 201.16391 14916.006836 207.137726 6773.355469 211.070206 17887.439453 211.147446 11958.114258 213.162582 4497.003906 215.17955 17163.986328 218.027679 10090.706055 221.154037 8347.602539 225.164261 8686.001953 229.158508 7361.043945 229.194504 4743.747559 243.175064 5486.112793 247.16864 17460.041016 251.244904 4119.158691 259.089508 7980.125488 261.185974 15066.44043 275.200348 8774.137695 333.090149 16083.552734 339.26886 5277.045898 350.11618 162664.171875 357.278198 43569.636719 374.30603 6364.425293 462.33725 6936.658203 473.811798 3987.786133 480.347137 43613.726562 706.386353 23145.09375 717.885376 4953.358398 724.397339 152986.0625 724.52771 6526.036621 END IONS BEGIN IONS TITLE=CCMSLIB00016341900 PEPMASS=498.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341900 SCANS=233 51.80109 1995.830688 55.05492 3526.829834 56.063721 2167.901367 67.05484 5169.281738 69.070343 3096.060791 70.809097 2418.081543 73.065353 3420.34375 76.482513 2671.693359 81.070511 13312.352539 83.085953 5848.422363 87.011147 2473.828125 92.049744 5940.650879 92.547897 6502.177246 92.554199 11126.282227 93.070236 17549.792969 95.086029 20053.693359 105.070282 13416.326172 107.085808 20081.068359 109.064987 2339.924316 109.101448 21603.429688 110.060257 129107.195312 111.044479 2645.552979 115.075508 6643.313477 119.085762 22408.763672 121.101158 23521.800781 123.11718 3428.605469 124.067711 2516.081543 124.075661 63086.304688 124.084633 1858.361938 131.085083 4572.114258 133.10083 17691.423828 135.116821 26139.792969 145.101593 12985.961914 147.117035 25732.712891 149.132248 18794.917969 159.0784 3282.75708 159.116165 12864.472656 161.132431 18501.578125 163.147659 11356.998047 173.131775 8733.009766 175.110962 3229.327393 175.147568 13060.779297 177.126938 4045.909912 179.253036 2491.131836 183.11702 3174.590088 185.132538 4274.993164 187.147507 7832.680176 189.126648 3733.286377 189.16333 4492.509766 193.122025 7009.237793 195.137131 4489.069824 201.163666 13090.427734 203.142975 4577.359863 203.179352 5879.140137 207.138245 3142.831055 211.147781 6681.873535 215.178894 17240.228516 217.158249 3068.581787 221.154434 3943.890625 225.162842 6039.427734 229.157974 6454.821289 229.194183 6138.271484 235.167374 6425.999512 239.178909 4520.980957 243.174164 4461.212891 247.167374 4388.973633 249.184784 6181.909668 261.184357 10006.013672 263.198853 2951.113525 275.19989 8369.261719 297.115997 2820.339355 311.271667 7712.005859 321.25769 8278.476562 324.6091 3256.368164 339.267303 8746.897461 357.278473 29606.142578 371.293884 53145.894531 480.346588 16401.308594 498.357178 32031.244141 509.605774 4199.49707 515.099243 3207.833496 END IONS BEGIN IONS TITLE=CCMSLIB00016341901 PEPMASS=498.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341901 SCANS=234 54.50972 2046.390015 59.17466 2261.367188 64.733704 2440.842041 71.780296 2148.498047 81.070343 7491.533691 89.071503 2946.415283 91.054688 4210.968262 92.551849 14245.441406 93.07029 5740.180664 95.086151 5918.291016 96.658707 2460.089355 98.840813 2755.326904 102.584259 2814.056396 105.069908 5440.379395 107.085564 11890.728516 109.101311 8570.949219 119.086113 6252.098145 121.101067 8172.40918 124.075699 39902.605469 131.085022 4071.325928 133.1008 6179.988281 135.116791 7032.539551 136.075745 6085.828613 136.474091 2885.80957 145.101044 5321.244141 147.116638 8831.573242 149.132355 5669.010254 150.091278 6389.458008 159.116745 4451.920898 161.131943 9359.263672 162.622009 2872.219727 175.146637 4911.862305 177.127518 3091.25708 215.179153 5927.571777 229.19516 3321.183594 247.168106 4420.755859 261.183167 3774.916748 275.198822 3204.677734 296.98941 3328.352539 357.27652 20538.773438 397.872314 2876.461182 480.346893 48230.191406 498.357025 31362.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016341902 PEPMASS=498.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341902 SCANS=235 50.016121 13010.824219 51.023979 11926.368164 53.03738 6849.128418 53.039539 36002.804688 53.481041 5856.609375 55.01881 16095.023438 55.05249 17451.816406 55.05508 263146.125 55.057751 17170.253906 55.370071 14074.371094 55.373001 93586.820312 57.070671 12481.762695 57.556549 7052.981445 59.049999 25119.847656 59.268669 5669.763184 63.023842 17988.375 64.031548 11629.541016 65.039268 59522.84375 66.047218 10741.660156 67.054947 941795.75 67.057861 14500.230469 67.058723 17884.664062 69.070572 295230.78125 70.088387 6266.42627 71.049767 43383.71875 74.097038 21832.28125 77.038773 52650.484375 78.046654 8143.016113 79.054802 630364.625 80.049957 13108.666016 81.057953 66027.976562 81.070427 2243213.0 83.049683 85781.796875 83.086067 719684.1875 85.02845 7304.328613 85.065292 360598.25 91.050499 12188.509766 91.054604 611254.8125 92.026161 51663.664062 92.049927 709852.0625 92.550163 41132.367188 93.051453 19292.738281 93.057739 1107947.375 93.065102 24196.990234 93.070267 1758500.75 94.065521 30103.253906 95.049667 109731.320312 95.085899 2709236.5 95.098412 16772.183594 97.065117 111260.617188 97.101578 125130.460938 99.037697 10452.007812 99.044312 326156.65625 99.050926 8678.349609 99.080803 25168.001953 101.059982 443978.96875 103.054512 26484.298828 105.045639 16564.511719 105.070129 1949639.0 107.049026 20358.105469 107.085747 2462662.5 107.100853 12232.450195 108.044563 22674.779297 109.052437 768853.0 109.064178 189332.71875 109.101379 2676271.25 109.116577 12483.852539 110.060303 61414.15625 111.080254 55546.953125 111.116791 24723.705078 113.059593 21646.251953 113.095993 10468.210938 115.055008 23230.90625 115.075203 53778.714844 117.070007 173764.109375 117.077599 10713.819336 119.04821 12960.619141 119.062408 11105.3125 119.078949 40606.503906 119.085602 2551918.75 121.064682 70301.21875 121.094467 35087.277344 121.101219 2140891.0 121.119148 12419.348633 122.060051 12880.423828 123.068024 92892.90625 123.080551 218976.71875 123.116814 438917.3125 124.035133 26460.828125 124.045822 35407.308594 124.051483 70278.078125 124.056747 181970.28125 124.061172 165836.203125 124.06881 511699.125 124.075684 25864056.0 124.090851 115251.804688 124.094582 167261.15625 124.100243 55577.109375 124.111107 36263.691406 125.060059 63419.898438 125.078987 17812.0625 125.096077 55065.46875 125.132538 10620.092773 127.075279 233518.328125 128.062317 29908.957031 129.069885 66039.390625 129.090179 10122.665039 130.078018 24685.732422 131.076141 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231.174332 53968.640625 231.210342 27690.724609 233.153366 141538.671875 235.149796 7818.284668 235.168686 391219.1875 235.192978 16238.092773 237.163605 21326.335938 239.178635 132823.21875 241.194122 51370.953125 243.174164 241919.0625 243.210648 233762.640625 245.155472 10805.300781 245.190186 14862.990234 247.168747 993331.3125 249.184418 213269.90625 251.179184 23198.339844 253.194901 35241.722656 255.209488 51491.804688 256.218964 10822.400391 257.190033 100004.375 257.226013 114769.710938 261.161926 9478.742188 261.184296 1011238.0625 263.19986 46801.800781 265.194519 51393.804688 269.189911 12109.742188 269.226257 15294.625977 271.203156 12740.930664 273.18512 26372.023438 275.175476 7766.134277 275.200104 492834.21875 279.209808 22374.585938 281.225891 11638.555664 283.205109 22843.267578 283.241364 12707.333008 287.201385 39046.207031 289.21521 66731.570312 295.241852 18807.927734 297.221222 29117.449219 297.257111 21409.359375 301.216095 90244.75 311.23996 16285.597656 311.272369 412962.9375 311.309296 14318.258789 315.230957 33532.960938 321.256775 397998.46875 339.225616 18338.304688 339.267578 466448.90625 357.082703 9360.862305 357.277924 3580566.75 480.345612 32007.677734 498.206573 12064.915039 498.356781 1935668.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341903 PEPMASS=498.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341903 SCANS=236 50.025051 102644.765625 50.426189 116167.460938 53.371471 142344.03125 55.054909 412140.90625 55.356812 113576.585938 55.372849 415155.125 61.431541 118305.382812 65.117416 119942.414062 66.666206 141331.328125 67.054993 709289.875 69.070503 248855.640625 79.054863 540835.375 81.070427 2217163.5 83.086143 875585.8125 85.065224 415404.28125 87.841301 122524.257812 91.054718 625023.9375 92.049896 332973.9375 92.553726 691973.0 93.057579 652564.5625 93.07032 1724228.875 95.085907 3011233.0 99.044212 334317.25 101.060081 437656.1875 105.070168 1911724.5 107.085823 2674466.25 109.052544 654622.75 109.065071 197907.015625 109.101479 3364581.25 117.06958 183439.859375 119.085571 2314850.25 121.101227 2532722.25 123.080803 244090.140625 123.11689 608899.4375 124.075722 33130560.0 127.075233 351416.3125 131.085419 1123496.0 133.100922 2706038.0 135.080154 166431.078125 135.116653 2749743.25 136.07547 223301.546875 137.133026 188452.390625 143.085526 274362.25 145.100891 1568781.625 147.080185 149396.15625 147.116623 3789135.5 149.096085 418766.0 149.132324 2608577.25 153.090744 437990.375 155.085175 273927.375 157.100967 562808.0625 159.116562 1499645.125 161.096481 218278.1875 161.132172 2926775.25 161.145111 238909.859375 163.111526 285598.28125 163.147812 1720005.625 167.106369 510827.65625 169.100937 595574.3125 171.116516 370765.0 173.132126 975450.125 175.111633 416436.53125 175.147751 1469563.0 177.127289 457693.9375 177.163193 333647.34375 179.106873 190872.171875 181.122467 449419.65625 183.116821 336643.1875 185.132492 719122.875 187.147858 1286870.25 189.127579 341765.875 189.163391 807184.125 193.122299 1111754.5 195.121231 165630.84375 195.13736 900829.25 197.132172 227885.609375 199.148376 391466.78125 201.163391 1943938.0 203.143311 317456.4375 203.179276 576102.0 207.138199 718945.625 209.152527 211106.015625 211.147766 1585880.875 213.163467 253166.8125 215.142441 169937.171875 215.179214 2089512.125 217.19519 452371.25 221.153381 1304797.375 223.169937 227872.28125 225.163559 628712.1875 227.177948 168413.0 229.158951 872744.3125 229.194946 830567.875 233.153702 212924.484375 235.168945 412857.25 239.179596 321948.53125 243.174103 462134.625 243.211075 538852.0 247.16893 1936634.25 249.184921 428488.375 257.189148 217543.46875 257.22702 271762.9375 259.686462 139942.5 261.184479 1326655.5 263.202332 142667.546875 275.199585 1294265.25 289.216095 312724.71875 299.790314 147710.015625 301.215698 292822.25 311.270599 722340.25 321.257355 663771.3125 339.266174 1002031.8125 357.277985 7964781.5 480.346527 3088614.25 498.356842 8420276.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341904 PEPMASS=498.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341904 SCANS=237 50.921139 2155.738525 56.748421 2051.88208 62.61274 2025.793457 67.055099 2535.641357 78.749237 2442.020508 81.070473 6521.521973 88.613777 2400.210449 92.552429 12374.12207 93.07061 3591.79248 95.085999 8120.750977 99.41153 2425.973145 105.07032 6025.098145 107.085777 8025.104492 109.052277 3078.940186 109.101341 9484.239258 110.060043 2766.518799 119.085876 10340.024414 121.101044 7889.472168 124.075768 77484.546875 133.101028 7812.939453 135.116852 6095.723633 145.100952 5848.121094 147.116547 11447.923828 149.132462 7969.727051 150.09137 8444.330078 161.132507 7462.744141 163.148743 3919.587646 173.133179 4159.057129 175.148254 3444.086914 181.733521 2932.849121 187.148926 3511.519775 201.163605 3771.556641 211.148712 3878.237061 215.179306 5634.183594 247.169296 6722.14209 261.185547 3333.512207 275.199341 3802.913818 321.258179 3200.474854 357.277344 25486.767578 399.519928 2986.96167 463.700287 3241.823242 480.342651 7993.44873 498.345612 21544.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016341905 PEPMASS=498.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341905 SCANS=238 53.159599 41264.507812 55.055031 113222.96875 55.484421 253879.9375 58.38866 35306.628906 63.89061 40554.585938 67.055031 288992.84375 68.058289 92444.90625 69.070633 92340.054688 79.054779 170544.96875 81.07045 918532.875 82.073807 150281.03125 83.086212 292754.875 84.089447 66618.773438 85.065269 107506.859375 91.05468 178565.609375 92.552612 180802.484375 93.070389 620905.625 94.073799 172863.75 95.085991 991092.1875 96.089417 233563.109375 99.044052 90603.5625 101.060173 227430.78125 105.064041 58251.816406 105.070351 616713.8125 106.065964 72398.9375 106.073647 189201.703125 107.049637 83491.195312 107.085793 893270.5625 108.052292 63089.003906 108.088951 319907.03125 109.044647 70637.335938 109.052429 2354135.0 109.064217 100990.59375 109.101387 955166.1875 110.055817 558716.5625 110.104591 314416.625 119.085716 814737.0 119.217827 43370.234375 120.088852 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210.156433 59362.128906 211.147858 234184.84375 212.151306 253849.046875 215.179047 481083.15625 216.147263 53140.75 216.182541 432365.84375 217.194992 107910.671875 218.198715 167748.703125 221.153824 288617.28125 222.156326 222855.484375 223.170334 90314.164062 224.170227 54024.433594 225.163834 175461.109375 226.166977 209386.109375 229.158188 215015.4375 229.195206 139426.9375 230.16214 187054.6875 230.198547 163680.734375 233.154205 92475.898438 234.156219 60028.925781 235.169785 176030.546875 236.172791 190923.828125 243.174377 139588.359375 243.21051 57965.476562 244.178726 112362.984375 244.213867 132110.640625 247.168854 443414.78125 248.172546 496468.875 249.18396 134973.28125 250.187759 114799.882812 257.227386 74200.351562 258.195099 63364.4375 258.227753 48301.054688 261.184326 443451.28125 262.187744 574619.875 275.200775 204403.078125 276.203247 281788.03125 311.273254 171887.9375 312.276611 338401.59375 321.25705 102085.203125 322.2612 375745.09375 339.268341 154596.625 340.270874 562301.1875 357.27829 1100378.5 358.234741 62304.253906 358.246735 58607.863281 358.281494 4029546.25 406.773315 54957.613281 481.351044 103487.523438 493.520599 51093.355469 499.360504 4931006.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341906 PEPMASS=498.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C31H47NO4/c1-19(5-12-28(34)35)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(17-20(30)18-27(29)33)32-21-6-8-23(36-4)9-7-21/h6-9,19-20,22,24-27,29,32-33H,5,10-18H2,1-4H3,(H,34,35)/t19-,20+,22?,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=RQKGSKRDYVCFCU-DHMYACCQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch4_P6_B6_2.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341906 SCANS=239 54.994461 1939.536011 55.05492 2452.600098 65.085274 2277.960938 81.07029 7479.986816 83.0858 2961.7854 88.238297 2639.975342 90.977188 6044.603516 92.551781 14007.134766 93.070221 6286.020996 95.086143 9868.819336 101.059952 2643.146973 105.070129 4065.907715 107.085716 11250.75293 109.052406 21087.310547 109.10141 9683.825195 118.695343 2797.446045 119.085663 10308.564453 121.101044 11257.764648 124.066467 5534.216797 124.075729 174551.875 124.082367 4019.508545 124.084976 5452.26416 133.10112 11825.698242 135.116638 10450.629883 145.10022 4264.478027 147.117142 13034.99707 149.132187 6591.809082 157.735886 3000.828613 158.963745 3504.263428 159.116272 5743.854492 161.132263 10275.706055 163.147736 7634.996582 169.100266 3817.137939 175.147827 5796.059082 183.116211 3454.11084 187.148071 6133.632324 189.164352 3634.656006 193.122589 5142.572266 195.137741 3398.850342 201.162964 6677.871582 203.143814 4168.617188 207.137238 3764.75415 211.147629 4829.981934 215.17897 9136.137695 221.152832 3114.670166 226.950516 3939.79248 229.157959 5241.177246 247.169098 10024.526367 261.184631 9070.075195 266.097046 3222.92041 275.200012 2990.199951 311.272552 5557.091309 339.269073 4030.218262 357.278168 44002.394531 359.888306 3352.470703 377.817871 3355.280273 417.915741 3115.999756 420.780365 3508.600586 487.908234 3440.358154 498.356293 24456.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016341907 PEPMASS=552.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H49NO8/c1-16(7-10-26(36)37)19-8-9-20-27-21(15-24(33)30(19,20)3)29(2)12-11-18(13-17(29)14-23(27)32)31-22(28(38)39)5-4-6-25(34)35/h16-24,27,31-33H,4-15H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t16-,17+,18?,19-,20+,21+,22?,23-,24+,27+,29+,30-/m1/s1 INCHIAUX=RTKKWALHIFLWFN-LJLNYBBBSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341907 SCANS=240 53.744759 2546.007324 58.355991 2474.749512 59.15876 2689.782715 60.511429 2400.313477 61.372219 5947.943848 81.070427 8814.125 83.086029 3059.533691 92.549606 11460.46875 93.07048 7185.705566 95.085876 9071.926758 98.060509 45695.519531 105.069992 11319.53125 107.085587 8412.902344 109.101433 3581.151855 116.070801 32991.722656 119.085541 11122.334961 121.101128 6082.322754 123.08065 3317.369385 131.085175 10394.222656 133.101227 11706.564453 135.116211 8196.897461 144.06546 55242.179688 145.101227 27887.998047 147.11673 13341.886719 149.131912 4705.187012 157.101089 6862.669922 159.116684 19300.451172 161.132294 10776.491211 162.061996 4832.957031 162.075928 198656.09375 162.08992 5477.538086 171.116653 10834.930664 173.133011 5162.624512 183.116409 5381.379395 185.132401 14221.913086 187.147766 5209.853516 197.132629 4265.810059 199.14769 14233.273438 209.131897 4155.587891 211.147583 5931.364746 213.163513 15802.865234 215.179626 3904.0354 218.455292 2918.853271 218.498138 3214.509766 221.151459 3507.086426 227.143784 4420.342773 227.179337 10601.101562 239.179276 11751.383789 241.194427 5429.879883 245.153061 9189.714844 247.167847 7028.743164 254.202148 5008.877441 255.210907 3846.908691 259.168488 4278.648438 261.185364 4923.127441 273.183411 3769.32373 319.241394 7217.459961 337.253326 6599.44873 355.218628 4380.760742 355.262634 92017.914062 552.352478 83578.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016341908 PEPMASS=558.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 INCHIAUX=HJUIPHJTKZWMQT-NARRCJJESA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341908 SCANS=241 50.016121 9106.357422 51.023979 13238.94043 51.712761 5349.033203 52.03178 12221.420898 53.039551 27858.857422 54.246719 4874.865234 55.01881 9823.989258 55.05249 8059.231445 55.055069 148842.96875 57.034451 6285.54248 57.070728 5751.145996 58.03952 15242.431641 59.049969 18518.375 60.038181 6689.66748 60.040821 24031.447266 62.038429 81373.921875 62.041981 539000.4375 63.023949 10270.428711 63.34647 5760.745605 65.039093 40843.976562 65.376923 8063.504395 66.556938 6456.919922 67.054977 269924.34375 67.277847 6095.101074 69.034279 10291.013672 69.070587 86270.6875 71.049652 19565.271484 74.097282 7498.044434 77.035606 7212.058594 77.038773 34641.9375 79.051331 10428.538086 79.054817 381148.71875 79.059479 18752.958984 80.062691 9437.918945 81.033821 7282.585449 81.070473 675903.8125 81.077469 9766.195312 83.049637 68900.9375 83.086113 218900.296875 85.060677 9731.837891 85.065376 144098.171875 91.054703 1953333.5 92.548233 13833.770508 92.554237 18565.033203 93.070351 727456.3125 95.043343 15071.628906 95.049599 490874.15625 95.05439 11869.540039 95.085953 895143.4375 97.065163 48511.25 97.101463 46328.652344 99.044388 152212.703125 99.080681 25825.486328 101.060043 278728.15625 103.054558 28051.869141 105.045547 10611.816406 105.070183 1220119.25 107.049309 21331.796875 107.0858 1141728.875 108.057213 13269.49707 109.065033 125204.335938 109.101463 503224.6875 111.080582 31744.121094 115.054482 40702.902344 115.075417 14495.552734 116.063019 13838.237305 117.0616 10643.841797 117.070061 313475.5 119.049278 2157501.0 119.085632 1329425.25 120.080803 16168.125977 121.064743 60845.707031 121.101227 664881.75 123.080467 234138.96875 123.116722 121841.0625 125.096382 25868.445312 127.075317 95814.859375 128.061935 54913.101562 129.069946 175947.78125 130.077957 53399.070312 131.085495 953600.25 132.093521 16069.880859 133.064926 27822.677734 133.10112 990558.0625 134.05957 18663.390625 135.080872 79427.6875 135.108994 10601.805664 135.116714 503272.25 136.051743 325237.4375 137.059586 296688.15625 137.067932 5104.411133 137.096024 63645.984375 137.132416 12403.087891 139.075119 24115.423828 139.11264 9597.495117 139.591614 18856.21875 141.068771 36732.65625 141.090347 45378.597656 142.077713 88008.75 143.076248 10249.832031 143.085419 620266.1875 144.092987 102114.078125 145.101044 1958770.5 146.108765 32371.492188 147.080399 42522.230469 147.116699 1223775.125 149.059708 27962.537109 149.095901 108090.859375 149.132431 215518.65625 149.144028 11631.199219 151.020828 21962.267578 151.035217 36420.984375 151.049805 155759.65625 151.055466 143597.0625 151.075211 24957990.0 151.095383 100691.804688 151.100998 136838.90625 151.108521 80400.953125 151.122833 27437.171875 152.078796 78016.726562 153.068604 11457.513672 153.090286 49390.941406 155.085037 136249.375 155.10585 12634.558594 156.093063 87790.703125 157.100983 976884.25 158.109283 60851.261719 159.080551 26284.230469 159.116623 1513103.375 160.124435 25864.759766 161.095673 51702.292969 161.118149 17018.570312 161.132217 693740.3125 161.146362 13063.204102 163.111633 118018.546875 163.147324 88813.734375 165.090714 27821.179688 165.12738 53431.34375 166.086212 88678.3125 167.085617 33983.777344 167.105865 67984.453125 168.071793 28531.994141 168.078827 21322.177734 168.101715 3880907.0 169.10083 284296.90625 170.108963 55277.113281 171.079239 11082.655273 171.104507 9628.862305 171.116608 781810.75 172.124588 76836.632812 173.097076 48391.753906 173.132248 662482.6875 174.139145 13868.013672 175.11142 102247.195312 175.147507 179237.5625 177.090546 24707.048828 177.126862 85698.015625 179.085648 11630.904297 179.107315 41605.882812 181.100998 80445.226562 181.122253 113151.296875 182.10939 30869.308594 183.10379 6305.132812 183.116623 460414.0 184.124146 65804.882812 185.097046 57945.558594 185.132217 957434.3125 186.13942 69898.101562 187.112427 87993.710938 187.130829 13436.095703 187.147827 354477.59375 189.127762 66840.3125 189.162811 57709.101562 191.106995 80184.8125 191.141739 33262.707031 193.101746 19775.693359 193.122223 101249.554688 194.109573 38649.09375 195.117004 97537.679688 195.138062 73991.429688 196.124664 73131.648438 197.132385 358170.84375 198.141006 64759.296875 199.110886 33168.042969 199.133591 17510.248047 199.147858 1122062.625 200.155838 39576.765625 201.12738 28400.943359 201.163467 220887.75 203.105148 9487.473633 203.143402 33090.359375 203.179901 10818.292969 205.121689 51517.074219 206.117325 29504.017578 207.11618 21731.128906 207.137863 95118.765625 208.124237 21495.001953 209.13237 287541.125 209.153 28824.335938 210.140762 32572.648438 211.147827 388663.09375 212.156021 81212.578125 213.128021 30550.601562 213.147354 10759.545898 213.163361 852750.5625 214.16983 15586.227539 215.144745 43715.449219 215.17923 157207.390625 217.122452 12724.679688 217.158325 26346.277344 219.138168 28704.275391 221.133011 17697.058594 221.153564 66852.289062 222.141235 7814.635742 223.147964 94923.632812 224.157822 9906.996094 225.129318 11882.697266 225.163651 216192.203125 226.171127 22002.123047 227.143387 283835.125 227.178925 499081.46875 227.202759 10591.689453 228.185501 16551.869141 229.158829 75276.71875 229.194687 56087.175781 231.138535 15917.081055 231.172668 16146.84668 233.153732 51587.148438 235.148239 27977.316406 235.168884 29276.845703 237.163406 128266.203125 239.179047 964066.6875 240.18544 15941.411133 241.158813 50731.832031 241.194443 148517.9375 243.174713 34699.539062 245.153244 333233.71875 247.168808 204759.796875 249.162659 25021.078125 249.185822 24556.755859 251.17955 41207.386719 253.158188 15336.958984 253.169525 9356.700195 253.193314 63164.289062 254.202286 459323.0625 255.172226 51101.445312 255.210251 131659.109375 259.169128 139603.703125 261.184479 123372.0625 263.178925 32365.310547 265.195496 13963.173828 267.210999 22330.480469 269.191132 13212.360352 271.168762 19013.630859 273.184418 185836.6875 275.201141 20886.761719 277.195312 19713.318359 281.190887 13191.693359 285.184845 21172.759766 287.199829 57403.84375 293.22641 17257.009766 295.205872 20328.914062 295.243134 25551.697266 299.201111 44641.207031 309.257446 29776.572266 313.214172 55733.527344 319.24176 104755.835938 325.214966 10127.791992 326.222321 9527.201172 329.248138 8096.106934 337.251007 101722.101562 355.262512 1449558.25 372.289062 30834.175781 384.289795 32522.474609 390.300385 23200.701172 408.311432 116795.859375 522.357605 299570.71875 540.367554 489408.75 558.197876 65658.609375 558.233154 48445.097656 558.378052 10052352.0 558.519714 64606.546875 558.556763 70377.648438 558.611755 32129.300781 559.382263 89782.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016341909 PEPMASS=558.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C33H51NO6/c1-19(5-10-30(38)39)23-7-8-24-31-25(18-29(37)33(23,24)3)32(2)13-11-22(16-21(32)17-27(31)36)34-14-12-20-6-9-26(35)28(15-20)40-4/h6,9,15,19,21-25,27,29,31,34-37H,5,7-8,10-14,16-18H2,1-4H3,(H,38,39)/t19-,21+,22?,23-,24+,25+,27-,29+,31+,32+,33-/m1/s1 INCHIAUX=HJUIPHJTKZWMQT-NARRCJJESA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341909 SCANS=242 53.03952 13128.754883 55.018768 13712.975586 55.052929 12734.855469 55.055092 143205.296875 59.049919 18487.902344 62.038429 50305.738281 62.041931 434497.40625 65.039467 23165.515625 67.055023 161549.203125 69.070587 82448.234375 71.119972 12104.143555 77.039261 24790.359375 79.054871 268394.4375 81.065559 12407.369141 81.07048 551209.5 83.049744 64402.613281 83.086151 174450.328125 85.065353 122796.109375 91.054703 1068347.875 91.059196 12929.833984 92.550636 74342.40625 93.064369 15477.388672 93.070374 575867.75 93.07534 8190.992676 93.076569 15237.915039 95.049553 205645.484375 95.085983 685150.875 95.090286 11413.639648 95.092194 21805.5 97.065247 32330.523438 97.101486 47994.953125 99.044373 130944.046875 99.080856 24792.9375 101.060043 267794.03125 105.070213 1001523.5625 105.075684 14435.095703 107.0858 1020766.0 107.093262 34890.542969 109.064911 100722.125 109.101433 440565.78125 111.080399 19988.855469 115.054253 34017.980469 117.070137 259818.125 119.049263 956178.75 119.061783 22875.615234 119.076767 20230.046875 119.085648 1250469.875 121.064629 37067.75 121.101288 559070.0 123.080452 199533.578125 123.116669 116922.976562 125.095917 30651.261719 127.075279 88252.890625 128.062485 35030.21875 129.069763 154763.6875 130.077698 53982.285156 131.085526 870636.25 133.064453 18640.087891 133.101105 962462.3125 135.080292 69570.390625 135.116745 429806.40625 136.051834 147953.046875 137.05983 147497.921875 137.095886 58278.070312 139.074921 30514.044922 139.591705 15456.487305 141.069763 35128.320312 141.09053 60877.714844 142.077438 62406.753906 143.085464 544267.1875 144.093033 93874.34375 145.101044 1820389.5 146.108261 34027.992188 147.080154 37259.929688 147.116653 1211649.625 149.096085 93826.484375 149.132538 208453.890625 151.042435 44070.648438 151.050003 100247.945312 151.055496 86753.445312 151.075211 15978906.0 151.100601 107013.53125 151.108521 42758.765625 151.114029 16615.259766 152.07869 25213.365234 153.090363 63591.023438 155.085114 122788.265625 156.093048 50862.804688 157.087753 31686.90625 157.101013 868186.125 158.108612 51241.394531 159.080353 40050.9375 159.116669 1587375.375 160.124603 21413.269531 161.095596 31717.035156 161.118454 24650.953125 161.132278 638633.75 163.111664 95761.554688 163.14769 78060.46875 165.070129 15525.111328 165.090958 21436.208984 165.127365 44457.230469 167.085526 34407.214844 167.106171 100367.921875 168.1017 4501355.5 168.131454 28849.691406 169.100815 321898.1875 170.108978 91403.320312 171.081787 14406.461914 171.116653 720626.6875 172.124344 73911.773438 173.096024 43742.707031 173.132309 586839.75 175.111832 92702.5625 175.147995 177775.421875 177.090576 16695.318359 177.126709 71224.796875 179.085037 17409.947266 179.106308 37712.152344 181.101227 67829.117188 181.122116 147559.0625 182.109314 31466.529297 183.102829 12217.665039 183.116684 537038.0 184.123215 66841.945312 185.097198 64517.160156 185.132294 912686.25 186.139954 90139.0625 187.112534 82169.171875 187.147919 443778.375 187.164124 30005.53125 189.127808 72141.109375 189.16246 101455.757812 191.106964 59559.273438 191.1418 17288.322266 193.10318 23169.802734 193.121902 139478.640625 194.109039 41817.992188 195.118637 117609.304688 195.138031 103741.40625 196.12468 99224.078125 197.132309 304443.59375 197.183823 18768.833984 198.139679 72746.75 199.111404 31057.416016 199.128632 32497.361328 199.133514 22869.638672 199.147858 1368528.25 200.15683 21812.162109 201.127441 28301.976562 201.163651 282853.75 203.143066 48706.898438 203.180771 26458.818359 205.122131 59701.539062 207.11763 29280.523438 207.138016 116336.75 208.125534 20426.708984 209.132431 422833.71875 209.152878 45706.941406 210.140793 37611.824219 211.147842 552582.75 212.155914 68026.867188 213.12793 51486.785156 213.147476 11194.568359 213.163361 1157808.875 214.172607 23564.794922 215.143585 54132.894531 215.179077 276151.875 217.158844 16259.874023 219.137772 44282.8125 221.152725 118021.328125 223.147964 144331.640625 225.163559 369898.375 227.143387 458433.34375 227.178864 734528.8125 229.158234 137119.4375 229.195511 57381.746094 231.138077 26242.353516 231.172745 18900.921875 233.153183 79091.835938 235.14888 25999.429688 235.169403 74165.109375 237.163589 161204.9375 239.143066 18815.695312 239.179092 953701.625 241.158859 117231.8125 241.194427 238722.40625 243.174652 73372.328125 245.153259 535592.25 247.143372 21459.728516 247.168839 393853.90625 249.162628 32877.90625 249.185516 50176.488281 251.179352 65163.601562 253.194946 92138.546875 254.202454 495836.34375 255.174057 88167.460938 255.210846 192416.125 259.168854 392372.8125 261.184387 325694.4375 263.178528 37346.992188 267.211578 24928.96875 269.190033 20568.921875 271.170441 23811.125 273.184296 314804.71875 275.200806 39813.917969 277.195374 37912.179688 281.190491 22360.267578 285.18515 45599.398438 287.199097 99768.460938 293.226288 26760.984375 295.208801 25073.658203 295.241547 55970.84375 299.200775 79776.835938 301.216858 23216.357422 309.257446 58638.148438 313.215332 33066.453125 319.241608 263071.875 337.251709 236193.4375 355.262573 3802909.5 373.274353 30610.787109 558.199829 58326.734375 558.378235 8092452.5 558.521423 41902.855469 558.558594 57986.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016341910 PEPMASS=585.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1 INCHIAUX=YPKBQZHKSGCGTR-NETXDHCTSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341910 SCANS=243 50.854721 2830.518555 52.69973 5804.928711 53.61763 2416.491699 54.69854 3049.053711 54.701019 9681.992188 55.055 4721.039551 55.321548 2790.838623 55.669819 3009.067627 56.702019 6904.357422 65.039291 3925.998779 67.054916 7872.089844 69.804497 2919.359131 78.743462 2697.572998 79.054703 9308.530273 80.338707 3650.153076 81.070427 17350.041016 83.086113 7344.647949 85.065536 5543.118652 91.054588 12008.083984 92.049889 9552.011719 92.38092 3293.471924 92.551163 17375.511719 93.070267 23929.185547 94.065613 5211.313477 95.085869 26898.318359 95.916702 3269.687256 99.044533 7858.472656 101.060181 6567.163086 105.070129 34827.539062 107.085876 32634.525391 109.1017 18216.238281 110.060318 7044.556641 117.070061 6243.342285 119.085693 49052.121094 120.04451 685705.125 121.101173 20749.712891 123.080132 6854.629883 123.116768 4147.483887 123.616241 3248.165527 129.069977 8099.406738 131.085373 29581.636719 133.101181 30974.007812 135.116791 16793.544922 138.054794 38416.847656 143.085876 17521.707031 145.100967 65976.171875 147.116806 41019.976562 149.070786 5013.481934 149.095901 6985.008789 149.132416 8067.87207 155.085114 6803.703125 156.093582 3308.973145 157.101013 37149.46875 159.116638 62102.054688 161.132233 25317.150391 163.111343 5715.332031 163.146591 4267.84375 165.213928 3754.609863 167.106873 5058.781738 169.101151 10669.102539 171.116516 29910.994141 173.132935 21659.833984 175.147919 8032.633301 183.116791 14647.714844 185.132324 33817.242188 187.147568 16320.989258 193.122437 3529.222656 195.076385 95762.070312 195.117371 4498.14502 195.136398 4194.409668 197.132614 10729.398438 199.147736 34793.617188 201.163788 10064.296875 201.331253 3233.040283 207.137543 6891.740723 209.132706 20917.166016 211.1483 15231.34668 213.1633 49855.957031 215.17923 5918.584961 223.147446 5393.024902 225.163086 10463.360352 227.142654 20617.28125 227.178757 24216.509766 229.158279 9527.27832 237.16394 7919.736328 239.179428 38947.238281 241.194839 12049.748047 245.152786 27026.152344 247.169022 22288.050781 251.180298 5281.533203 254.202682 16375.363281 255.173737 4237.796875 255.209412 8317.788086 259.169037 5947.327637 261.186066 8907.822266 263.177734 5290.273926 273.185516 11733.572266 290.143341 3354.76123 295.206085 4665.599609 309.256989 4464.844238 313.215942 11947.521484 319.240936 26742.158203 337.251373 30808.402344 355.26236 260203.546875 422.249481 3434.363281 456.288757 20681.908203 474.300354 66942.96875 492.310181 146391.96875 510.320831 132699.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016341911 PEPMASS=585.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1 INCHIAUX=YPKBQZHKSGCGTR-NETXDHCTSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341911 SCANS=244 55.055019 13549.134766 56.69981 9988.916992 56.702251 29512.181641 61.028511 8221.602539 61.074509 8436.958008 65.039513 15074.986328 67.054993 22499.859375 68.612709 8705.478516 70.970673 7875.335449 73.784752 7805.316406 74.520027 9649.787109 79.054848 21417.248047 81.070518 47358.316406 83.086098 17773.361328 91.054649 21766.974609 92.04985 29091.267578 92.547783 20162.042969 92.553818 33670.695312 93.07032 40510.800781 95.085899 50183.226562 98.71682 7793.773438 100.022919 10623.905273 101.060211 25351.107422 102.902931 7928.791992 103.382881 7999.033691 103.938133 8874.707031 105.070343 56600.503906 107.085808 99160.09375 109.06485 13369.446289 109.101318 34022.128906 110.060493 13804.228516 117.070084 14867.566406 119.085747 119756.851562 120.044518 2763399.75 120.062271 12901.222656 121.101357 41829.410156 123.080658 12969.754883 131.085587 47906.632812 133.10112 81466.25 135.116989 40274.472656 137.122116 8175.842285 143.085556 37415.65625 144.092606 12859.256836 145.101028 148815.578125 147.116684 112368.296875 149.070999 20425.039062 149.132111 11731.05957 157.10083 61197.003906 159.116547 138931.78125 161.132156 59429.988281 163.147324 11223.939453 167.107101 13407.694336 169.100861 22774.023438 171.116791 74340.296875 173.131943 61319.441406 175.147964 18675.794922 177.126892 12006.887695 181.122437 9377.786133 183.116669 42526.847656 185.13208 73776.007812 187.148315 30145.732422 193.122955 18855.78125 195.076401 389551.46875 195.13681 13276.420898 196.123566 13546.118164 197.132812 19012.048828 199.14798 114276.515625 201.163864 17039.943359 207.137817 19261.052734 209.132156 33153.160156 211.148087 39199.164062 213.163345 95723.375 215.179596 26704.087891 221.153 16283.21582 223.148178 15607.96875 225.163666 31388.091797 227.14241 36819.441406 227.178238 52406.863281 237.163269 10251.49707 239.179413 81149.34375 241.158157 13905.040039 241.194885 22459.138672 245.152328 59721.050781 247.168488 48797.671875 254.202484 39205.640625 255.173431 10239.571289 255.210648 12740.670898 259.169403 40609.535156 261.184296 43292.25 273.185181 23619.263672 275.427856 10365.333984 277.19574 11136.675781 295.206696 11060.917969 319.241058 32330.523438 319.276276 10071.925781 324.655273 9588.878906 337.252289 46590.785156 355.262543 648263.75 379.644592 10067.366211 456.289093 15550.608398 474.299286 43560.386719 492.309631 174872.078125 510.320862 615734.5 532.969788 8686.09668 549.332214 15989.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016341912 PEPMASS=607.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(4-11-28(38)39)23-9-10-24-30-25(16-27(37)33(23,24)3)32(2)13-12-22(14-20(32)15-26(30)36)35-21-7-5-19(6-8-21)31(42)34-17-29(40)41/h5-8,18,20,22-27,30,35-37H,4,9-17H2,1-3H3,(H,34,42)(H,38,39)(H,40,41)/t18-,20+,22?,23-,24+,25+,26-,27+,30+,32+,33-/m1/s1 INCHIAUX=YPKBQZHKSGCGTR-NETXDHCTSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341912 SCANS=245 50.537682 2381.152344 52.620819 2306.239502 67.481583 22570.169922 81.07032 7269.759277 91.05526 5967.192871 92.550636 13186.773438 93.070732 3324.174316 95.085693 4500.911133 105.07019 9874.067383 107.086151 7245.59375 109.100906 3051.484131 119.085617 10857.162109 120.044563 48302.914062 120.963387 3348.732178 121.101433 5829.235352 131.085587 4638.042969 133.10112 8557.09082 138.055252 16002.129883 143.086166 3858.727539 145.100937 13325.005859 147.116943 11400.84668 157.101608 4696.455078 159.116531 16200.951172 161.132568 5902.869141 169.100586 4341.540527 171.116791 9944.975586 173.133057 5752.207031 175.110947 3097.025879 183.115997 5422.868652 185.132645 5077.956543 211.146423 3867.257324 213.163727 7591.953613 227.143234 3904.636719 227.179169 3547.605713 237.164307 4134.11084 239.17746 4663.771973 247.169724 3945.602295 254.202072 4121.043945 273.184509 4136.114258 299.201263 4268.902344 313.215576 3726.737061 319.243927 5705.298828 337.251465 4529.955078 355.263611 19280.753906 382.696777 3240.604248 474.298584 4472.882812 492.307831 6472.25293 532.302917 41909.535156 589.323669 5093.978516 607.334534 424435.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016341913 PEPMASS=611.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H50N2O7/c1-18(4-9-31(41)42)24-6-7-25-32-26(16-30(40)35(24,25)3)34(2)11-10-21(13-20(34)14-29(32)39)37-28(33(43)44)12-19-17-36-27-8-5-22(38)15-23(19)27/h5,8,15,17-18,20-21,24-26,28-30,32,36-40H,4,6-7,9-14,16H2,1-3H3,(H,41,42)(H,43,44)/t18-,20+,21?,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 INCHIAUX=CJLOIDWFEQVNDL-BNVDJBKISA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341913 SCANS=246 51.36412 2450.472656 60.094841 2729.223877 67.92955 12451.114258 79.054619 3405.101562 81.070343 7077.916504 83.085709 3710.714844 90.4823 2958.447998 91.054512 3828.979248 92.551201 32294.005859 93.070251 8553.272461 95.085533 14534.253906 99.013298 2954.451172 101.060242 3392.448242 105.070412 19400.392578 107.085632 10411.518555 119.085564 18678.582031 120.080261 3895.24707 121.101097 11048.644531 131.085358 17020.556641 132.080292 5351.0625 133.101028 15341.412109 134.060043 29261.248047 135.116867 4159.3125 143.085373 13295.250977 145.101196 35882.109375 147.116791 18824.822266 148.075455 58825.785156 148.46669 3595.925293 149.131897 5120.594727 157.101196 20034.207031 158.059402 9887.158203 159.067963 3790.694336 159.116745 25865.109375 160.064697 4042.724854 160.07579 39489.238281 161.132111 11785.878906 162.054749 166551.25 162.068497 7806.185547 169.100464 4574.329102 171.116547 16688.742188 171.487564 3657.587158 173.132095 13109.667969 175.086731 8475.829102 183.11647 13502.34668 185.132401 14816.874023 186.054886 17322.433594 187.147873 3669.64502 195.13768 3381.872559 197.132324 8655.283203 199.148254 22575.097656 201.163773 5814.553223 204.065369 441348.4375 209.132629 7589.074707 211.147156 11704.337891 213.16333 16867.394531 215.178726 7648.65332 221.091766 126246.132812 225.163589 6907.489746 227.142868 7645.618652 227.179169 7830.746094 235.147232 4518.25 239.179108 17810.0 245.152359 10926.59375 247.169662 6417.483887 254.202713 9613.104492 261.18454 3661.684326 271.169098 4877.211914 273.184021 6748.992188 296.330383 3247.531738 311.199615 4834.085938 319.242065 4767.124512 353.246185 12166.19043 355.262817 78576.960938 372.289673 6758.713867 382.271729 3715.286133 408.30954 12604.713867 428.279785 38882.992188 446.290863 8782.204102 464.3013 9359.831055 565.366821 4928.914551 575.350098 15395.527344 593.356323 25162.171875 611.368652 211544.25 611.470398 5483.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016341914 PEPMASS=611.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H50N2O7/c1-18(4-9-31(41)42)24-6-7-25-32-26(16-30(40)35(24,25)3)34(2)11-10-21(13-20(34)14-29(32)39)37-28(33(43)44)12-19-17-36-27-8-5-22(38)15-23(19)27/h5,8,15,17-18,20-21,24-26,28-30,32,36-40H,4,6-7,9-14,16H2,1-3H3,(H,41,42)(H,43,44)/t18-,20+,21?,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 INCHIAUX=CJLOIDWFEQVNDL-BNVDJBKISA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341914 SCANS=247 51.015419 15444.52832 51.017441 4045.76709 55.055111 47050.164062 55.272179 7657.665527 59.049789 7966.074707 67.054993 58122.640625 67.925713 7486.506836 67.929642 56357.769531 69.07074 24596.923828 77.039253 11980.636719 79.050598 8116.237793 79.05484 90823.203125 81.070488 162410.28125 83.049431 19333.556641 83.086037 49711.332031 85.065437 40128.023438 85.668472 5218.473145 88.157387 4972.781738 89.668083 5189.033203 89.948151 4932.003906 91.054718 106724.65625 92.54789 10834.450195 92.55426 15518.640625 93.064491 5002.04834 93.070343 156228.296875 95.050003 10545.1875 95.085991 212093.5625 97.064957 10302.158203 97.100983 5546.225098 99.044472 41784.539062 99.080643 8929.254883 101.060143 82720.585938 103.054802 8928.884766 105.063049 11443.273438 105.07019 289464.21875 105.076736 3712.439697 106.065369 19054.746094 107.085823 288137.875 107.093353 8937.277344 109.064941 28462.095703 109.094307 6550.429199 109.101433 132619.890625 111.080429 10267.46582 115.054283 33654.773438 117.057579 9767.693359 117.069946 76020.21875 117.932411 5030.355469 119.085663 344390.8125 119.094383 13177.657227 120.081001 10221.948242 121.064873 9922.9375 121.101273 168609.109375 123.08078 42807.738281 123.116882 34593.472656 125.095688 9616.018555 127.075172 23127.107422 128.062271 15024.637695 129.069824 45295.144531 130.065201 9837.716797 130.07753 15728.095703 131.048676 14272.310547 131.085464 247645.03125 132.080719 67729.273438 133.052444 17475.996094 133.064362 14447.231445 133.101089 291135.8125 133.109589 4853.915039 134.059937 477005.78125 134.068619 8649.668945 135.079956 20984.978516 135.116684 135531.015625 137.095795 21400.658203 139.075027 8215.399414 141.069534 11597.307617 141.090683 14729.582031 142.065201 10355.023438 142.077286 25134.183594 143.075043 5574.871582 143.085373 178177.953125 144.055222 6446.894043 144.093674 31206.40625 145.101028 531429.4375 145.109619 9922.477539 145.112808 9992.791016 146.059875 36632.367188 146.108902 8573.654297 147.080109 11729.166992 147.116653 368027.25 147.126465 6931.933105 148.075485 396720.75 149.095978 36398.832031 149.132309 65256.113281 151.111694 9201.767578 153.090683 12099.158203 155.085495 38111.847656 156.093582 12481.785156 157.101059 280625.15625 158.059921 151397.09375 158.108734 16824.951172 159.043228 8171.126465 159.06778 61971.636719 159.079926 10864.303711 159.103226 12305.736328 159.116638 441688.6875 159.126373 8643.124023 160.038773 22202.125 160.07547 509393.09375 160.124954 8284.226562 161.095627 14073.111328 161.132294 190723.953125 162.026108 17435.216797 162.054733 2242289.25 162.08226 14281.980469 163.059799 6785.808105 163.11145 20543.193359 163.147369 24904.71875 165.090607 9070.238281 165.126999 11584.165039 167.085007 9427.958008 167.106232 22500.474609 168.093307 8262.246094 169.100983 86189.492188 170.108444 16615.164062 171.081085 5693.949707 171.116501 211965.875 172.124283 16265.189453 173.095337 12072.419922 173.117569 9276.942383 173.132462 169238.0625 175.086609 180135.296875 175.110367 28462.796875 175.147812 58845.960938 176.07048 17343.25 177.090637 10285.796875 177.127045 25536.019531 179.106949 12640.538086 181.100845 23441.005859 181.121964 34467.933594 182.10817 9733.115234 183.116608 145932.8125 183.132324 5362.686035 184.124664 15188.708008 185.09671 25485.796875 185.132278 280815.0 185.158936 10139.365234 186.054764 234105.84375 186.068481 3957.907471 186.139679 30345.931641 187.111359 19112.341797 187.147736 119705.609375 189.126724 19947.615234 189.163223 20056.341797 191.106781 26333.931641 191.142944 8830.504883 193.122009 42350.898438 194.107864 10567.542969 195.116592 24855.619141 195.137817 32567.052734 196.124237 28471.958984 197.132385 107326.5625 197.149765 3714.941162 198.139404 19485.179688 199.128922 8565.568359 199.147858 361831.90625 199.166702 10939.886719 199.176102 6898.94043 200.154602 10875.707031 201.126312 6888.075684 201.163681 84865.140625 203.106262 5438.040039 203.142838 17744.949219 203.18071 7576.358398 204.025009 45038.210938 204.065353 7067558.5 204.096237 42238.4375 204.105148 40769.46875 204.139984 8064.752441 205.067841 21076.730469 205.121872 20919.273438 207.119629 8490.805664 207.138092 32948.050781 209.132492 143405.0 209.151703 7062.392578 210.139496 19483.375 211.127808 9869.889648 211.147797 144912.78125 212.155075 18310.748047 213.127945 14927.630859 213.163467 315301.46875 214.169357 10342.1875 215.143387 15909.787109 215.17926 69549.523438 219.138931 9500.333008 221.04747 17701.302734 221.091766 2729388.0 221.142181 5702.290527 221.152206 32918.636719 222.095291 6332.271484 223.148148 48088.171875 223.167603 8234.870117 224.156418 4895.629883 225.163315 100828.75 226.136627 6123.175293 227.143433 145965.015625 227.178696 196889.734375 229.158798 32085.580078 229.194855 13954.722656 231.138168 7007.673828 231.173691 10285.577148 233.153122 12529.436523 235.147476 11875.49707 235.169586 19533.984375 237.1633 58132.96875 239.17894 310465.78125 241.157928 31657.228516 241.195007 73946.0625 243.17424 18563.25 245.153137 172559.546875 247.168839 117374.460938 249.162109 11717.12793 249.184921 14122.337891 251.178955 18336.408203 252.187317 9640.749023 253.194946 24609.912109 254.202744 155579.546875 255.173508 22578.011719 255.21019 51915.863281 259.168915 118430.953125 261.184875 81903.226562 263.179474 13520.410156 273.184021 90711.757812 275.19986 10605.496094 277.196411 7085.570801 285.18335 12181.585938 287.199219 27010.205078 291.210632 7616.095215 293.225098 12042.947266 295.204498 11691.246094 299.200134 14536.040039 301.214172 9834.107422 309.221344 7782.127441 309.2565 10831.698242 313.216797 11875.109375 319.241028 95643.65625 321.221436 5957.092773 337.252228 93035.890625 353.246368 77095.820312 355.171204 7598.537109 355.262604 1409691.5 356.268219 11215.079102 373.273346 16706.710938 428.279419 20587.171875 446.287537 20044.884766 464.300446 47098.882812 575.344666 11822.397461 593.356323 17302.332031 597.103455 6239.416992 611.368347 1029337.375 612.369324 12883.350586 END IONS BEGIN IONS TITLE=CCMSLIB00016341915 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(8-11-27(36)37)21-9-10-22-28-23(17-25(33)30(21,22)3)29(2)13-12-20(15-19(29)16-24(28)32)31-14-6-4-5-7-26(34)35/h18-25,28,31-33H,4-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1 INCHIAUX=ZMINVDDIPCIJAQ-SAQLWGHQSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341915 SCANS=248 54.039371 71457.15625 55.055 91977.546875 55.315578 41789.613281 56.040588 101880.984375 58.03878 154590.96875 58.041939 1090472.625 58.690979 41328.304688 67.054893 135048.046875 69.070641 368250.875 73.065208 49320.757812 78.443901 49834.289062 79.054733 412571.1875 81.070511 332868.78125 83.049828 64709.136719 83.086067 149295.953125 85.065247 101882.414062 91.054733 162963.109375 92.5494 355630.65625 92.555817 141283.484375 93.070442 343342.5 95.085922 439155.25 96.081207 248586.140625 97.065163 309065.1875 100.385239 55853.335938 101.059937 187910.75 105.070107 673444.0 107.085854 615655.375 109.101433 289737.3125 114.083221 81511.679688 114.09156 3483413.0 115.075882 435361.9375 117.070137 97628.765625 119.085587 686744.3125 121.101219 367789.90625 123.080292 85437.578125 129.070068 140110.5 130.592041 102120.046875 131.085632 591683.5625 132.101837 6398388.5 133.101105 592573.125 135.11705 283941.28125 137.096619 65712.390625 143.085297 321353.875 144.093185 86469.6875 145.101028 1198351.0 147.116669 913392.125 149.095993 66606.648438 149.13269 170474.828125 149.608734 50446.269531 157.100906 610042.75 159.116669 998084.375 161.132462 402146.9375 163.11171 86905.210938 169.100922 136608.796875 171.116699 520632.84375 173.132523 307229.4375 175.110519 73682.960938 175.148376 117370.726562 181.102539 76920.265625 183.116714 331577.9375 185.132278 602881.4375 187.147934 230238.421875 193.122253 76139.992188 195.136917 74352.296875 196.123276 61994.449219 197.13237 244278.796875 199.147797 867092.8125 201.163635 163791.25 207.138275 92744.039062 209.132507 203514.203125 211.147598 260892.421875 213.163284 662962.4375 215.179199 197326.359375 219.136536 59941.738281 221.153305 74634.046875 223.148712 88085.34375 225.163513 177173.90625 227.143326 224808.359375 227.179108 495864.15625 229.15596 77438.546875 237.163834 130319.804688 239.178909 923145.25 241.157715 65328.238281 241.194794 185441.203125 245.154236 359426.65625 247.169373 105450.5 253.194427 54777.929688 254.203278 361139.375 255.174103 82557.273438 255.209747 105052.132812 259.168243 111556.039062 261.185028 157888.15625 273.184967 163076.40625 299.199493 59236.953125 313.216827 91354.320312 319.243683 103759.78125 337.252014 139625.609375 355.26236 1794172.5 355.304138 106154.015625 373.403595 54408.640625 486.356628 1312782.875 504.291718 82309.03125 504.367371 1608051.625 522.216187 150130.90625 522.378418 20417724.0 523.380371 102128.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016341916 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(8-11-27(36)37)21-9-10-22-28-23(17-25(33)30(21,22)3)29(2)13-12-20(15-19(29)16-24(28)32)31-14-6-4-5-7-26(34)35/h18-25,28,31-33H,4-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24-,25+,28+,29+,30-/m1/s1 INCHIAUX=ZMINVDDIPCIJAQ-SAQLWGHQSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341916 SCANS=249 55.055019 22044.998047 58.038681 23464.255859 58.04192 162327.484375 62.66539 8749.486328 67.055008 23039.923828 68.33271 13360.300781 69.070511 60799.890625 74.865128 8612.439453 78.375633 9019.325195 78.775963 10377.143555 79.05481 88312.039062 81.070473 86443.5625 85.06517 18607.810547 91.054703 37902.664062 92.551361 62048.320312 93.070412 72710.023438 95.086082 111744.28125 96.081207 43535.9375 97.065201 32547.966797 97.531502 9787.286133 99.04409 12049.780273 101.059883 35900.015625 105.070183 124862.609375 107.085777 148606.859375 109.065041 26299.285156 109.101547 76949.890625 114.083267 19703.140625 114.091568 506922.8125 115.075737 67258.460938 117.069977 31111.994141 119.085663 169340.296875 121.101479 74464.007812 123.080353 17671.412109 129.069839 27490.105469 130.591309 11281.211914 131.085648 110353.859375 132.101852 1399949.375 133.101013 146796.65625 135.116959 68233.523438 143.08548 94675.046875 145.101166 234378.8125 147.116776 185012.6875 149.0961 17399.466797 149.132492 29075.208984 155.085815 14929.707031 157.100967 132657.421875 159.116653 243006.296875 161.132523 124519.84375 163.111023 13159.842773 163.147476 15142.126953 167.107178 12761.291992 169.101089 48481.683594 171.116577 115576.078125 173.132355 84444.375 175.110992 19727.333984 175.148148 20287.386719 177.127762 14642.242188 179.106934 15566.24707 181.123016 13684.435547 183.116653 72789.929688 185.095535 14215.539062 185.132263 160744.96875 186.139343 13818.124023 187.112106 15150.745117 187.148178 76922.539062 191.10733 15826.171875 193.12204 35774.34375 195.116638 16150.838867 195.137787 14065.515625 196.12384 16389.580078 197.131287 54304.96875 199.147903 236393.296875 201.164062 32518.962891 207.138214 21622.511719 209.1315 63329.058594 211.148026 91038.53125 213.163193 185852.921875 215.179718 47923.714844 221.15387 24220.064453 223.149643 22111.056641 225.164078 53036.664062 227.142883 74007.265625 227.178787 110031.257812 229.158768 43984.445312 233.153641 17397.632812 237.163269 18941.658203 239.179245 142923.96875 241.195023 41592.933594 243.174072 12629.426758 245.152847 121613.992188 247.169418 80248.507812 253.194824 21649.375 254.202133 90073.640625 255.174423 20778.623047 255.210632 40345.183594 259.167847 71583.578125 261.185242 51942.78125 263.179443 16653.769531 273.183197 54160.28125 295.205475 16971.191406 313.215179 14243.689453 315.733734 12236.994141 319.241394 45010.394531 327.148865 11764.311523 337.251678 36542.546875 355.26236 794046.1875 386.329987 12587.022461 479.375671 14819.585938 486.359436 20290.023438 522.378418 3040063.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341917 PEPMASS=579.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O7/c1-18(8-11-28(38)39)22-9-10-23-29-24(17-27(37)32(22,23)4)31(3)13-12-21(15-20(31)16-26(29)36)33-14-6-5-7-25(30(40)41)34-19(2)35/h18,20-27,29,33,36-37H,5-17H2,1-4H3,(H,34,35)(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,26-,27+,29+,31+,32-/m1/s1 INCHIAUX=ITYRTTGQXWGEPP-KFMOJLLZSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341917 SCANS=250 60.375111 79926.132812 62.376202 65166.367188 64.374092 65109.746094 64.377647 515752.8125 67.054901 93692.953125 69.07058 43260.960938 72.209572 33252.316406 79.054657 97373.476562 80.226936 39795.722656 80.24836 35512.164062 81.070457 196327.125 84.081337 1297340.75 85.065201 53113.425781 91.054993 82782.539062 92.548187 141953.953125 92.554741 164936.078125 93.070312 160642.375 95.085953 288887.4375 99.044563 53529.46875 101.059883 100059.289062 101.107697 79656.421875 105.070297 280397.21875 107.085854 318402.71875 109.101402 167354.796875 112.075981 73385.882812 117.070152 134608.703125 119.085739 427293.5625 121.100983 220378.90625 123.080612 42268.363281 126.09153 327471.5625 128.070526 130696.203125 129.070404 55620.65625 129.102264 2286562.0 129.112167 95131.390625 130.086319 600785.875 131.085236 250493.15625 133.100967 317289.46875 135.117004 155860.21875 143.085159 189196.34375 145.101059 642213.8125 147.114792 433741.96875 149.132614 54931.027344 153.102188 216568.859375 155.085693 60661.496094 157.101242 300593.28125 159.116745 530678.3125 161.132523 195700.1875 163.110764 46225.605469 169.101181 74349.265625 171.115005 436115.71875 172.096573 198862.046875 173.13208 256900.109375 175.148209 79072.546875 181.102005 46861.6875 183.116974 154983.375 185.132202 369279.0625 187.148117 145553.65625 189.108521 53913.914062 189.123199 2980613.75 189.161743 48073.570312 194.434464 41295.75 195.116638 51319.207031 197.132492 115455.601562 199.14798 370349.5625 201.164017 82648.546875 209.132889 131260.03125 209.215576 40585.769531 211.148376 130188.132812 212.156143 46933.089844 213.163193 360360.40625 215.17984 42637.5 225.164032 92441.9375 227.142242 161989.125 227.178558 242173.1875 237.164566 46419.359375 239.179153 368092.625 241.195175 56593.558594 245.153717 245090.859375 247.169006 108134.578125 254.203491 248899.03125 255.174606 48900.167969 255.210098 58347.816406 259.168854 58902.992188 273.184906 85312.882812 274.868408 42183.953125 279.904205 41059.148438 313.214905 65030.921875 319.243164 99172.59375 337.251923 57071.359375 355.262787 826612.0625 456.340088 65027.492188 543.378357 1431681.75 561.388611 1440503.625 579.39978 9358568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341918 PEPMASS=579.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O7/c1-18(8-11-28(38)39)22-9-10-23-29-24(17-27(37)32(22,23)4)31(3)13-12-21(15-20(31)16-26(29)36)33-14-6-5-7-25(30(40)41)34-19(2)35/h18,20-27,29,33,36-37H,5-17H2,1-4H3,(H,34,35)(H,38,39)(H,40,41)/t18-,20+,21?,22-,23+,24+,25+,26-,27+,29+,31+,32-/m1/s1 INCHIAUX=ITYRTTGQXWGEPP-KFMOJLLZSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341918 SCANS=251 55.055161 10615.086914 64.374062 18878.431641 64.377663 125183.773438 67.054932 27956.919922 75.667709 9646.334961 79.05452 25954.628906 81.070374 44866.195312 84.081337 314022.90625 85.06543 19171.623047 91.054543 30764.625 92.549919 85710.109375 92.556213 23375.912109 93.070442 53440.222656 95.085732 63781.839844 97.339867 9829.704102 101.060181 11165.182617 101.107582 28834.378906 105.069939 63845.664062 107.085762 86188.265625 109.101257 33052.25 117.069901 9711.167969 119.085678 98063.367188 121.101181 30703.066406 123.080544 20532.681641 123.116737 20752.931641 126.091454 65430.050781 129.092331 13548.319336 129.102203 575436.1875 129.112183 13505.768555 130.085983 177824.53125 131.085251 81558.734375 133.101044 103275.054688 135.117004 25489.980469 143.085693 42960.957031 145.100998 166166.609375 147.115982 142286.6875 153.101883 61151.359375 157.10112 82667.40625 159.11676 132360.328125 161.132462 50234.144531 169.101227 30870.994141 171.114334 106004.320312 172.096558 58821.066406 173.132614 53173.84375 175.148514 15924.654297 183.116684 41961.003906 185.096848 11971.805664 185.132019 78679.351562 187.148148 21270.591797 189.123199 1216475.375 197.132401 32901.695312 199.147888 122982.375 201.163406 24569.435547 209.132858 33783.851562 211.147232 50899.453125 213.162979 96386.585938 215.178772 14424.541992 225.163269 26153.181641 227.142471 46440.601562 227.179642 48299.804688 229.158142 12643.602539 237.163513 12642.792969 239.178864 84059.804688 241.195236 19517.363281 245.15419 41328.53125 247.168793 41261.351562 254.202515 48225.433594 259.169556 28628.089844 261.186005 27903.84375 273.184326 27918.537109 337.251099 24000.28125 355.262512 304685.5625 395.265228 11326.503906 450.626465 10853.77832 490.662842 11563.842773 499.848816 12567.43457 543.379822 108297.351562 561.388062 122827.5625 579.399597 2351029.25 580.399048 16066.125 END IONS BEGIN IONS TITLE=CCMSLIB00016341919 PEPMASS=526.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C33H51NO4/c1-20(10-13-30(37)38)25-11-12-26-31-27(19-29(36)33(25,26)4)32(3)15-14-24(17-23(32)18-28(31)35)34-21(2)16-22-8-6-5-7-9-22/h5-9,20-21,23-29,31,34-36H,10-19H2,1-4H3,(H,37,38)/t20-,21?,23+,24?,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1 INCHIAUX=CNWOIMVQAPZOGU-KTIXFMDCSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341919 SCANS=252 55.05505 19921.253906 57.810799 11541.420898 58.487499 101317.953125 63.999439 10450.350586 67.054817 24145.816406 67.406219 10403.109375 69.070198 19403.972656 69.183853 11716.390625 79.054626 44342.796875 81.07048 92038.695312 83.086403 24741.060547 84.081337 37053.863281 85.065163 13995.504883 91.054703 612669.6875 91.059464 8590.286133 92.553436 50978.359375 93.070251 96587.671875 95.085869 120980.25 97.101837 12505.505859 98.263969 14030.296875 99.044701 22019.205078 101.059883 44145.308594 105.070107 148669.8125 107.085747 166474.90625 109.10141 81850.71875 117.070084 35787.414062 119.076889 23161.085938 119.085632 1023541.875 119.094467 24846.982422 121.101173 61976.222656 123.08033 16343.676758 123.11657 22492.412109 129.069809 38840.90625 130.07782 13438.688477 130.085999 69276.1875 131.085434 136193.1875 133.100906 136320.4375 135.11673 51390.453125 136.111893 1033358.75 136.127441 19051.154297 142.077316 14268.949219 143.085419 56858.078125 145.100967 318742.0625 147.116684 214295.75 149.095474 18162.902344 149.132446 37634.46875 157.101044 154565.3125 159.116714 235848.15625 161.132019 114341.617188 163.111557 16431.714844 169.101059 57612.664062 171.116379 120997.09375 173.132294 134275.21875 175.147827 22129.423828 181.12204 21867.050781 183.116577 86378.34375 185.132416 161276.8125 187.148117 77183.234375 193.12178 23114.867188 195.11824 16254.826172 197.132706 44799.597656 199.147934 224846.890625 201.164062 36387.96875 207.137634 15135.21875 209.132141 71460.96875 211.147568 79895.5 213.163635 176646.25 215.179489 36400.609375 219.139099 15443.525391 221.153076 29181.064453 223.148529 20185.28125 225.163208 65638.140625 227.143097 71047.390625 227.178558 112833.25 229.158295 26797.710938 233.154938 18999.828125 237.163559 32287.408203 239.179184 163926.59375 241.15921 20824.439453 241.194519 44018.386719 243.174042 14623.273438 245.152878 129540.179688 247.169037 101648.414062 249.185928 18482.0625 254.203339 89553.515625 255.175186 21127.792969 255.210022 24834.34375 259.168732 62982.703125 261.184784 33856.472656 273.184296 62440.273438 309.259369 18602.875 319.241333 71899.890625 337.252167 50335.113281 355.262482 838126.3125 403.140259 12712.650391 526.388367 2010192.5 END IONS BEGIN IONS TITLE=CCMSLIB00016341920 PEPMASS=526.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C33H51NO4/c1-20(10-13-30(37)38)25-11-12-26-31-27(19-29(36)33(25,26)4)32(3)15-14-24(17-23(32)18-28(31)35)34-21(2)16-22-8-6-5-7-9-22/h5-9,20-21,23-29,31,34-36H,10-19H2,1-4H3,(H,37,38)/t20-,21?,23+,24?,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1 INCHIAUX=CNWOIMVQAPZOGU-KTIXFMDCSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341920 SCANS=253 51.856609 2295.562988 55.74395 2221.009521 57.139099 2641.692383 58.48436 6193.665039 58.48748 25577.21875 60.206039 3005.389648 67.055153 3465.391602 79.054787 4793.04541 81.070396 8530.37207 91.054703 112372.367188 92.553757 11332.734375 93.070297 9741.30957 95.085953 11688.46582 101.060066 4831.461914 105.070374 14336.636719 107.085968 17956.220703 109.101418 4533.760742 117.06881 2922.914795 119.085609 161053.3125 119.09446 3264.201904 121.101303 10183.256836 123.080406 3687.500244 129.069824 3621.609619 131.085678 15153.960938 133.101059 12306.488281 135.116241 7140.370117 136.111908 138739.09375 136.122391 6813.626465 143.085571 9372.243164 145.101059 31417.457031 147.116562 22651.970703 157.101181 15492.311523 159.116745 26625.251953 159.262955 2996.9646 161.132401 13073.077148 169.100754 4634.73877 171.116623 13072.558594 173.132538 9345.946289 183.117645 7274.944824 185.131989 14463.466797 187.147659 6224.294434 197.132156 3699.487061 197.786163 2890.642822 199.148209 23653.527344 201.163757 3282.25293 209.133026 6285.008301 211.147751 6428.974121 213.162918 19088.068359 215.179886 4344.446777 225.163315 4950.101074 227.142487 7671.277832 227.179413 13938.132812 239.17749 16370.733398 241.193909 3402.770508 245.15358 4854.616699 247.169739 5115.134277 254.203278 12830.333984 261.185272 4402.338379 273.185364 4743.009766 331.724365 3415.239258 337.250793 4145.961914 355.262726 47557.105469 508.380829 8178.57373 526.388245 499995.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341921 PEPMASS=631.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H54N4O7/c1-19(5-8-30(42)43)23-6-7-24-31-25(16-28(40)34(23,24)3)33(2)11-9-21(13-20(33)14-27(31)39)36-12-10-29(41)37-26(32(44)45)15-22-17-35-18-38(22)4/h17-21,23-28,31,36,39-40H,5-16H2,1-4H3,(H,37,41)(H,42,43)(H,44,45)/t19-,20+,21?,23-,24+,25+,26+,27-,28+,31+,33+,34-/m1/s1 INCHIAUX=KJFHSOHYSUJEIX-HXLQYJSFSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341921 SCANS=254 55.05505 5980.323242 55.886711 3097.474365 59.831089 3271.69873 65.637863 3568.773926 66.153473 8508.288086 66.77787 3339.915771 67.054657 11963.529297 68.050018 7546.853516 68.1548 14671.331055 69.039459 3997.614746 69.070282 4157.342285 70.155991 58290.480469 79.054649 10203.020508 81.070396 26533.0625 83.060928 6204.208984 83.086082 8643.412109 91.054558 11694.209961 92.550667 19502.597656 93.070389 23673.667969 95.060722 17466.445312 95.085869 34223.574219 96.068573 52214.753906 97.076424 26352.396484 99.044006 6805.611328 101.059929 14168.829102 101.982521 3408.288818 105.070251 41102.171875 107.085831 35983.140625 109.076271 509832.65625 109.082703 7546.461426 109.101173 21396.306641 110.071533 7703.522949 117.070267 9616.287109 119.085693 48564.207031 121.101334 22468.513672 123.079971 7248.692383 124.086807 44952.875 125.070717 11308.994141 126.093277 6556.510254 126.102547 163149.8125 127.074654 4271.134766 129.069611 11008.064453 131.085785 36055.65625 133.100998 35944.214844 135.054855 13478.859375 135.080078 4822.847656 135.116486 16963.425781 138.102386 3833.380859 141.330246 4288.814941 143.085327 28476.544922 143.624756 4135.711426 144.093536 4623.849609 145.101028 89448.328125 147.116684 39606.355469 148.086472 5935.851562 149.132706 5599.291016 150.102417 46093.582031 152.081436 9127.083008 153.065659 145888.40625 153.091125 4132.056152 155.085464 11341.316406 157.100845 56158.242188 159.11647 54179.101562 161.13295 23454.121094 163.148193 4613.331055 166.097275 27479.705078 168.112976 119729.65625 169.100861 18541.316406 170.070877 5564.019531 170.092178 370395.8125 170.104919 4959.504883 171.116776 37876.285156 172.123505 5072.368652 173.132095 24483.445312 175.111511 7360.669922 175.147415 5604.59375 179.129044 16400.4375 180.112869 42379.429688 183.116501 33012.070312 184.124191 7638.741211 185.13208 44974.292969 187.148193 14652.451172 189.127289 4256.791016 194.092331 51336.269531 196.071243 6376.325684 197.140152 63683.914062 198.141144 6490.15625 199.148071 46300.9375 201.162979 9531.824219 209.131958 19046.335938 211.14827 20274.751953 212.102676 598437.5 213.163528 31056.238281 215.179153 4801.184082 223.147018 5008.257812 224.102661 143000.59375 225.16362 17323.757812 227.14241 14955.692383 227.178452 18314.162109 229.159088 5534.574219 237.162964 7600.59082 239.17865 45652.804688 241.129059 768848.0 241.194519 8753.425781 245.153397 25205.291016 247.168991 13801.415039 251.179321 5041.290039 254.201889 21551.195312 255.210724 8300.905273 259.168793 6171.964844 261.188171 4597.298828 263.177765 4473.161133 273.185272 7931.218262 299.202118 5635.217285 311.198029 8897.69043 313.217163 5260.577148 319.239044 5334.819824 337.25235 5529.40918 353.248108 7864.212891 355.261902 62783.835938 384.289093 50116.503906 402.301575 8759.950195 595.287598 9665.198242 595.384033 156045.734375 613.395142 243222.46875 631.405396 1020330.75 632.411804 13447.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016341922 PEPMASS=631.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H54N4O7/c1-19(5-8-30(42)43)23-6-7-24-31-25(16-28(40)34(23,24)3)33(2)11-9-21(13-20(33)14-27(31)39)36-12-10-29(41)37-26(32(44)45)15-22-17-35-18-38(22)4/h17-21,23-28,31,36,39-40H,5-16H2,1-4H3,(H,37,41)(H,42,43)(H,44,45)/t19-,20+,21?,23-,24+,25+,26+,27-,28+,31+,33+,34-/m1/s1 INCHIAUX=KJFHSOHYSUJEIX-HXLQYJSFSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341922 SCANS=255 51.677299 2750.9375 60.291061 2761.496338 64.113297 3244.573486 70.155899 6787.792969 92.548592 12285.216797 92.555183 11027.488281 96.069069 3948.50415 96.440071 2667.831299 99.556923 3389.789551 101.060799 3429.192627 102.82766 2862.709717 105.070229 9574.037109 106.065521 4016.186523 107.085487 6420.618652 109.07634 40885.679688 110.071877 14962.135742 119.085457 7810.473633 122.071457 11767.936523 123.055206 5436.821777 124.087051 6987.02832 125.271278 2814.425781 126.1026 20401.009766 133.10141 5639.628418 134.353943 3167.370605 135.278732 3399.489258 142.406509 3935.381592 145.101089 13871.53418 147.116425 9063.860352 150.1026 3994.554932 152.082001 4664.847656 153.065643 12911.425781 157.101425 6827.953125 159.117157 7427.896484 164.082535 5370.883301 168.112839 7185.005859 170.092392 44838.320312 171.117401 4559.019043 179.092255 3510.379395 180.076981 11506.257812 180.113831 6756.814453 181.108292 11911.524414 185.132782 8662.833008 194.103882 9037.800781 197.139648 9616.010742 199.148697 7404.476074 209.102844 12837.407227 212.102997 30148.960938 213.163651 4549.751465 224.101547 20558.894531 224.56041 4166.084961 227.178833 3913.233154 239.178574 9493.385742 241.109543 3726.152832 241.12912 201183.109375 241.154297 6929.90918 355.263275 17686.845703 442.149658 3340.107422 584.378357 14516.472656 595.384277 5223.742188 596.37262 3582.260498 613.395081 34246.828125 631.405823 128877.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016341923 PEPMASS=685.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C38H56N2O9/c1-21(10-13-32(43)44)25-11-12-26-34-27(19-31(42)38(25,26)3)37(2)15-14-24(17-23(37)18-30(34)41)39-28(20-33(45)46)35(47)40-29(36(48)49-4)16-22-8-6-5-7-9-22/h5-9,21,23-31,34,39,41-42H,10-20H2,1-4H3,(H,40,47)(H,43,44)(H,45,46)/t21-,23+,24?,25-,26+,27+,28?,29?,30-,31+,34+,37+,38-/m1/s1 INCHIAUX=TZJQZEIJEWUTCW-CAJQCPPRSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341923 SCANS=256 55.14341 5841.436523 59.01395 6019.695801 67.054878 14334.773438 70.029419 7990.42334 76.155968 8084.109375 79.054718 16944.701172 81.070427 23375.427734 82.442383 7222.760742 83.085953 13331.604492 85.064796 9056.539062 88.039864 46273.679688 91.054657 71388.796875 92.547737 15796.263672 92.553909 24131.076172 93.070236 35400.871094 95.086143 34588.488281 99.044388 9588.672852 101.059753 7611.516113 103.05468 8142.071777 105.070183 64924.675781 107.085701 43055.796875 109.101479 19892.138672 117.069656 16436.544922 119.085617 64067.5 120.080887 576741.0 121.065041 43461.886719 121.101143 31530.238281 123.116348 7861.97998 129.069305 8796.160156 130.065063 55124.902344 131.048859 15870.018555 131.085297 52225.289062 133.101303 56939.976562 135.080338 13021.459961 135.116592 26129.003906 143.085556 30444.84375 144.08017 13998.850586 145.101028 96077.203125 147.092041 8801.350586 147.116486 72981.304688 149.132233 10899.852539 155.084915 11689.795898 157.064575 17237.783203 157.100861 57988.082031 159.116745 81248.929688 161.132294 45127.46875 163.075333 33949.875 163.111679 8362.800781 169.10112 21158.640625 171.116898 46576.523438 172.075226 44800.25 173.132584 35623.511719 175.086365 177428.921875 175.147888 21579.683594 180.085434 13926.426758 180.101669 594442.875 180.117966 15676.765625 182.05983 27329.978516 183.116608 26514.314453 185.132401 52495.59375 187.130157 6358.875 187.148499 22716.787109 189.101364 10917.243164 190.085815 34914.890625 196.123001 9467.952148 197.132797 18961.488281 199.147797 65826.390625 200.07048 187592.0 200.084824 5377.202637 201.162964 10440.672852 203.082352 15508.838867 209.132294 27608.130859 210.518219 8154.076172 211.1483 23678.552734 213.163437 66839.070312 215.178345 10680.166992 216.720642 6948.305176 217.097107 56734.191406 218.081985 15797.310547 221.151947 8791.124023 223.148392 10515.056641 225.163986 17446.337891 227.142746 20679.533203 227.177765 37540.082031 228.065842 18494.349609 235.082657 14480.133789 235.107376 520621.6875 235.131912 12435.739258 237.16304 17532.123047 239.179321 56492.757812 241.195358 11421.501953 245.091827 90401.554688 245.152313 36332.925781 247.169083 22084.179688 254.202393 31031.861328 255.21109 16872.005859 259.169739 18496.847656 260.091522 177742.53125 261.184662 18219.5625 263.102234 75426.125 273.185638 9043.525391 277.11795 204409.90625 277.148499 9363.543945 278.100983 7653.352051 278.874664 7620.256836 288.738678 7706.677734 295.128387 807014.6875 319.241669 13582.9375 337.251343 23124.171875 353.166931 7955.958496 355.262604 277254.78125 355.299103 5026.285645 355.308594 8651.350586 477.348694 9128.357422 478.318298 15928.655273 667.386658 21017.796875 685.404785 140287.703125 694.904175 7536.260742 END IONS BEGIN IONS TITLE=CCMSLIB00016341924 PEPMASS=685.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C38H56N2O9/c1-21(10-13-32(43)44)25-11-12-26-34-27(19-31(42)38(25,26)3)37(2)15-14-24(17-23(37)18-30(34)41)39-28(20-33(45)46)35(47)40-29(36(48)49-4)16-22-8-6-5-7-9-22/h5-9,21,23-31,34,39,41-42H,10-20H2,1-4H3,(H,40,47)(H,43,44)(H,45,46)/t21-,23+,24?,25-,26+,27+,28?,29?,30-,31+,34+,37+,38-/m1/s1 INCHIAUX=TZJQZEIJEWUTCW-CAJQCPPRSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341924 SCANS=257 55.055092 7409.947266 67.055069 9732.119141 70.029671 6262.554688 72.153343 8366.277344 74.15461 7585.980957 76.155853 12306.756836 79.05497 26355.458984 81.07048 38446.828125 83.08625 5307.439941 85.065514 8477.175781 88.039864 39860.023438 90.055397 6701.299805 91.054649 64576.664062 92.548843 29709.841797 92.555237 16371.428711 93.070518 51059.429688 95.08606 54593.132812 99.044594 7680.508789 101.059959 16995.511719 103.055069 9827.740234 105.070259 67049.703125 107.085953 58879.21875 109.101608 26861.966797 117.070168 12871.84082 119.085732 74486.515625 120.080963 522022.40625 121.064827 41857.535156 121.101532 38634.558594 123.080353 6921.524414 123.117287 5355.213867 129.069977 16324.813477 130.064728 38367.878906 131.049194 15089.268555 131.085541 58186.457031 133.101151 74662.085938 134.096695 5763.626465 135.116486 31011.800781 142.077408 6875.907715 143.085464 36503.167969 144.081253 11604.28125 144.092514 5977.89209 145.101135 128761.132812 147.091415 11539.8125 147.116821 61038.398438 149.096069 8744.470703 149.132828 17022.472656 155.085754 8507.013672 156.093185 6842.959961 157.064423 12908.390625 157.101059 69702.757812 159.116684 108701.257812 161.132446 32434.894531 163.075058 27702.478516 163.111145 5244.750488 163.147552 6038.469727 169.10112 28075.636719 170.108444 7516.494141 171.116379 64518.472656 172.075668 36809.6875 173.132339 56076.546875 175.086411 162279.8125 175.111267 9796.693359 175.148254 17274.076172 177.127533 9472.661133 180.08551 13425.283203 180.088516 9013.382812 180.1017 479199.1875 181.10202 7309.328613 181.121933 6395.475586 182.06041 23037.613281 183.116608 37897.074219 185.132568 65892.34375 187.1483 23165.203125 189.102325 12573.004883 189.164032 6735.129395 190.086243 23567.667969 193.122345 10321.025391 195.116531 8460.52832 197.132416 23516.048828 199.147858 79482.429688 200.070358 139390.421875 201.163666 11717.530273 203.081192 6362.501953 207.118347 5793.041504 207.138458 9767.105469 209.132309 23932.248047 210.140854 5448.220703 211.147812 29101.451172 213.13118 6253.036133 213.163467 60498.117188 215.178986 11277.530273 217.096878 43690.445312 218.080688 16614.146484 223.148407 11833.729492 225.163193 15343.362305 227.143738 30568.369141 227.178741 41019.574219 228.065598 21819.072266 229.157593 6644.900391 235.083282 8939.930664 235.088425 6750.604004 235.107437 399178.84375 235.14711 11638.892578 237.124588 13839.580078 237.163208 13024.050781 239.179138 76569.117188 240.089401 4698.628906 241.15773 6524.567871 241.194855 8519.891602 245.091751 50919.316406 245.153717 37473.453125 247.169113 21540.162109 254.202713 42686.648438 255.210403 12187.783203 259.169342 20232.761719 260.091614 126094.414062 261.185303 8539.018555 263.10199 51113.746094 271.169983 8074.171875 273.18573 20348.138672 277.118042 115165.328125 278.103058 10391.044922 285.183289 6914.501953 295.128448 508893.9375 299.202026 8194.608398 311.200287 9511.735352 313.217438 9260.892578 319.242584 21693.25 324.777222 4975.289551 337.253571 17228.986328 353.246826 11816.183594 355.262665 231063.6875 382.276123 9442.746094 398.306183 31337.726562 406.274078 6712.074707 416.316406 10705.5625 424.284576 14222.300781 434.327606 9297.804688 440.067261 5789.441406 442.29541 52551.050781 460.305878 12805.580078 478.316101 8908.075195 589.364197 43331.296875 607.376343 6764.003418 625.381592 7249.607422 649.384583 151210.34375 649.49231 7385.107422 667.395508 142224.890625 685.405273 245330.515625 702.913391 6293.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016341925 PEPMASS=617.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H52N4O7/c1-18(4-7-29(41)42)22-5-6-23-30-24(15-27(39)33(22,23)3)32(2)10-8-20(12-19(32)13-26(30)38)35-11-9-28(40)37-25(31(43)44)14-21-16-34-17-36-21/h16-20,22-27,30,35,38-39H,4-15H2,1-3H3,(H,34,36)(H,37,40)(H,41,42)(H,43,44)/t18-,19+,20?,22-,23+,24+,25?,26-,27+,30+,32+,33-/m1/s1 INCHIAUX=VGEDILNOAQKVEB-BGFCSGDISA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341925 SCANS=258 51.859589 2412.750488 68.595581 3757.396729 68.598862 12892.542969 81.070374 6743.530762 90.055618 7864.099121 92.548248 10514.878906 92.554733 11659.923828 93.070358 5212.79541 95.060852 6084.322266 95.085953 4604.608398 96.645721 3692.893799 105.070152 8978.625977 105.998589 3171.538574 107.085831 9479.919922 109.101898 5255.296387 110.063721 4765.640625 110.071579 181638.5625 113.984756 3202.5896 119.085693 10410.056641 121.101898 4541.799805 122.071327 12764.692383 131.085526 4105.695801 133.100952 9667.431641 135.116516 5448.021484 143.085968 3218.838135 145.10083 17845.285156 147.116562 11702.99707 148.550156 3269.294434 152.081833 48148.480469 156.076782 111770.53125 157.101562 3743.464844 157.26503 2988.412842 159.116959 16604.388672 161.131683 4844.020996 164.081787 31004.208984 171.116348 8953.750977 173.132797 7207.985352 180.076874 30997.992188 181.108231 20482.429688 185.131744 7736.286621 187.14856 5689.495605 192.076935 6010.133301 197.132019 4773.183105 198.087158 77834.828125 199.148209 8562.835938 209.102936 8339.693359 209.134888 4750.480469 210.086975 85380.945312 211.148651 7708.653809 213.163528 8242.422852 227.113556 103551.46875 227.1772 4643.279297 233.151581 3824.770264 239.180191 7551.663086 245.152161 4099.698242 254.203003 4488.28418 296.068848 3304.914307 343.049683 2982.002197 343.997467 3633.863037 351.530487 3253.538574 355.263428 29099.453125 420.308838 8443.607422 469.845642 3694.214355 480.330414 29463.958984 581.371948 3543.132324 599.381653 7473.554688 617.286987 6630.313965 617.390137 239273.3125 617.495972 6305.481934 645.480347 4034.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341926 PEPMASS=617.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H52N4O7/c1-18(4-7-29(41)42)22-5-6-23-30-24(15-27(39)33(22,23)3)32(2)10-8-20(12-19(32)13-26(30)38)35-11-9-28(40)37-25(31(43)44)14-21-16-34-17-36-21/h16-20,22-27,30,35,38-39H,4-15H2,1-3H3,(H,34,36)(H,37,40)(H,41,42)(H,43,44)/t18-,19+,20?,22-,23+,24+,25?,26-,27+,30+,32+,33-/m1/s1 INCHIAUX=VGEDILNOAQKVEB-BGFCSGDISA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341926 SCANS=259 67.055061 6244.908203 68.598808 41690.878906 70.065857 7591.199219 78.018272 5792.488281 81.070396 10928.21582 83.060867 8543.503906 90.055267 30272.330078 92.550842 28185.898438 93.070427 12855.500977 95.060806 15117.188477 95.085953 14004.078125 101.059631 6365.436523 104.779419 6001.154785 105.070297 18122.613281 107.08593 22049.830078 109.10144 11005.649414 110.07151 575828.375 110.07933 15483.573242 111.996902 5619.804199 117.070213 8731.037109 119.085823 23364.134766 121.101181 12178.25 122.071259 23198.765625 123.080643 9063.586914 131.085464 17930.769531 133.101151 17980.964844 134.071014 6766.086914 135.116638 8710.577148 138.066116 11303.984375 143.085754 20206.748047 145.100861 27141.654297 147.116837 21640.904297 152.069214 6436.496582 152.081665 199049.765625 156.065964 4332.213867 156.076553 361846.90625 157.100845 28708.582031 159.116531 34872.808594 161.132187 15735.780273 164.081467 60976.328125 169.101303 15207.25293 171.116745 25608.472656 173.132553 15071.90918 180.076431 99668.671875 181.108475 32024.359375 183.116959 22457.482422 185.132156 28861.669922 187.147614 12330.367188 192.077148 10350.172852 197.132706 15309.891602 198.071838 6541.222168 198.087051 516915.34375 198.113876 8558.532227 199.148544 23291.238281 209.103577 8984.779297 209.132187 15259.30957 210.086868 165508.703125 211.147491 15606.222656 213.163651 17602.382812 223.147049 10717.75293 223.489777 6025.57666 225.164078 20918.152344 227.113373 109730.929688 227.143341 9099.602539 227.179398 13406.411133 235.147537 9223.225586 239.179718 20297.642578 245.153961 21218.027344 253.160843 6838.600098 254.202576 9305.683594 311.200409 21571.699219 353.247803 19377.623047 355.262634 55802.828125 365.37323 5796.867188 384.288971 122554.617188 402.300323 32235.650391 409.977448 6389.148926 420.311066 33425.570312 444.311127 23342.097656 462.32074 31050.345703 480.331604 106278.84375 560.129333 6297.617676 581.364624 9024.645508 599.377319 63794.96875 617.390076 757678.75 618.397095 9866.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016341927 PEPMASS=566.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51N3O7/c1-16(6-9-25(36)37)19-7-8-20-26-21(15-24(35)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)34)33-22(27(38)39)5-4-12-32-28(31)40/h16-24,26,33-35H,4-15H2,1-3H3,(H,36,37)(H,38,39)(H3,31,32,40)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 INCHIAUX=JXNIRKTTWIPMSJ-KNGPUCDESA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341927 SCANS=260 55.055012 5203.581055 62.93087 16801.607422 67.054947 7472.141602 70.062149 4006.87085 70.065857 74179.132812 79.054871 5133.383301 81.070374 13689.550781 81.120972 3412.119873 83.050117 3107.692383 85.064842 4079.610352 91.054626 7754.924316 91.110397 3277.442871 92.550827 15662.439453 93.070053 13828.59082 95.085999 20349.617188 99.044327 3708.5354 101.060089 5590.155762 105.070312 23731.0 107.085762 24601.763672 109.101257 12597.19043 113.071136 132487.8125 113.077049 2422.066895 113.079224 4226.145508 114.055321 30131.554688 115.086746 38693.492188 116.07061 14821.97168 117.070473 4496.421875 119.085617 22334.167969 121.101212 19307.472656 128.062134 4194.852539 129.069763 3629.331787 130.097351 5641.137695 131.085419 14658.490234 133.10141 23652.056641 135.116653 9628.914062 141.065308 5299.077637 142.050858 3300.297607 143.085602 11995.285156 145.100952 39921.117188 147.116699 26689.111328 149.096405 4375.885254 149.131546 4054.531982 157.100693 21132.478516 159.076248 573190.5 159.104538 4390.091309 159.116623 44747.210938 161.132446 15248.945312 163.110489 3370.202148 169.100739 8948.041992 171.11615 19899.75 173.132401 14126.955078 175.146912 4360.556641 176.102753 301426.0625 183.11676 11826.941406 185.132584 25164.164062 187.148102 11234.831055 191.10585 4305.009766 197.132156 9191.633789 199.14772 39198.171875 201.163879 7204.550293 209.132355 11328.763672 211.147583 14570.577148 213.163742 29367.445312 215.178787 4208.118652 223.148468 5549.743164 227.14389 15601.486328 227.177811 17120.919922 229.158554 5955.840332 234.832031 3479.862793 239.178223 20450.0 240.170029 6179.042969 241.194 7344.019531 245.153595 21850.757812 247.169693 10696.114258 254.202377 12584.141602 255.210632 4400.276367 259.169495 12248.950195 261.184845 9103.260742 273.184937 12685.5625 319.241425 11200.041992 323.200317 3394.434326 337.253174 9750.938477 355.225189 3416.133057 355.262421 164619.21875 394.693512 3201.545166 487.350861 5227.6875 496.996552 3452.255371 513.334412 10243.370117 514.791138 3481.298828 523.373901 9017.618164 530.358765 12843.37793 531.342285 11095.735352 532.47821 3504.704346 548.368225 33140.609375 549.352844 65618.203125 553.486694 3944.264648 566.379028 288174.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016341928 PEPMASS=566.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51N3O7/c1-16(6-9-25(36)37)19-7-8-20-26-21(15-24(35)30(19,20)3)29(2)11-10-18(13-17(29)14-23(26)34)33-22(27(38)39)5-4-12-32-28(31)40/h16-24,26,33-35H,4-15H2,1-3H3,(H,36,37)(H,38,39)(H3,31,32,40)/t16-,17+,18?,19-,20+,21+,22+,23-,24+,26+,29+,30-/m1/s1 INCHIAUX=JXNIRKTTWIPMSJ-KNGPUCDESA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341928 SCANS=261 57.274311 2792.58667 61.038792 6857.375488 62.930691 4358.321777 70.065804 27724.630859 79.054909 5473.387207 81.070534 9986.881836 92.552048 17583.214844 93.070168 9580.319336 95.085701 8201.03125 101.059647 4592.48877 105.070129 10406.808594 107.085548 19553.931641 109.101624 8132.493652 113.07132 43863.648438 114.054962 6962.434082 115.086639 15123.09375 116.070824 5751.083496 119.085701 16020.869141 121.100769 7947.715332 131.085251 7157.841797 133.101089 12529.432617 135.116501 5313.781738 143.085968 8165.746582 145.100998 27186.626953 147.116776 19798.451172 152.114075 3844.472168 157.100922 14143.755859 159.076233 168822.3125 159.116486 21169.888672 161.132156 6986.067871 163.111252 3827.844238 171.116592 8288.514648 173.132126 9101.496094 176.102951 28714.216797 183.116882 5546.780762 185.131454 16382.732422 197.132019 6122.286621 199.147781 17036.855469 209.132568 7360.584961 211.148193 6188.293457 213.163666 14402.260742 227.143845 5681.083008 227.179306 11279.688477 229.158569 4246.059082 239.180283 13392.919922 245.15332 10740.769531 247.169174 4223.186523 254.202881 8721.898438 259.169098 4917.967773 273.185364 6315.664062 294.109436 57623.132812 295.11319 62430.480469 313.215729 4180.507812 319.241821 5118.817871 337.250946 5201.407227 355.262695 85094.625 513.332764 39153.21875 523.370239 8243.329102 530.358887 13491.075195 531.343933 36053.507812 548.371094 23347.287109 549.267578 6415.106934 549.352783 154310.703125 566.378357 98937.953125 567.378052 5786.868164 END IONS BEGIN IONS TITLE=CCMSLIB00016341929 PEPMASS=574.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H51NO7/c1-18(5-10-30(40)41)22-7-8-23-31-24(16-29(39)33(22,23)3)32(2)12-11-21(14-20(32)15-27(31)37)34(4)17-28(38)19-6-9-25(35)26(36)13-19/h6,9,13,18,20-24,27-29,31,35-39H,5,7-8,10-12,14-17H2,1-4H3,(H,40,41)/t18-,20+,21?,22-,23+,24+,27-,28?,29+,31+,32+,33-/m1/s1 INCHIAUX=JAEKQBSSEAABNM-YLECCAJCSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341929 SCANS=262 54.28392 2721.774414 55.055111 6775.705566 61.817539 3044.226562 63.81559 5845.936523 63.81905 13966.522461 66.514107 3083.817627 67.054802 12840.375977 69.070374 4393.726562 72.987 3448.502441 79.054871 20586.679688 81.070503 29138.457031 83.04966 4735.984863 83.086098 8399.981445 85.065331 9354.175781 91.054771 57065.984375 92.551933 19900.505859 93.070358 33189.667969 95.049217 13735.551758 95.086014 39995.628906 95.545097 3420.796143 99.044472 7996.068848 101.060066 14873.150391 105.070152 62293.265625 107.049362 7854.85791 107.085854 52229.15625 109.064697 5593.648926 109.101479 23039.626953 117.069801 13570.491211 119.049347 54063.589844 119.085831 63342.105469 120.081169 6086.113281 121.064537 4387.020996 121.101227 32533.582031 123.080406 11815.630859 123.117157 5185.888184 129.070435 8478.569336 130.077286 6501.004883 131.085373 39520.011719 133.10112 58951.472656 135.043976 6943.998047 135.079987 4012.056641 135.116898 22633.324219 136.051926 8335.269531 137.059708 20303.287109 141.070633 3579.215332 141.091232 4477.342285 143.085464 30642.638672 144.09288 8722.574219 145.10112 100580.46875 145.110779 2104.51416 147.079651 3958.484863 147.116699 71336.390625 149.096146 3668.681885 149.132446 14439.237305 151.075241 822591.0 155.085663 7663.224609 156.093414 3689.285156 157.101044 60804.207031 158.108887 4002.588379 159.116669 104463.828125 161.132095 39696.980469 163.111023 5259.860352 163.14772 5344.202148 166.086151 169780.5 167.086166 3574.578857 167.10611 4413.725098 169.1008 23960.119141 170.109055 4227.378418 171.116791 42110.28125 172.124405 4971.640137 173.13269 39167.722656 173.834595 3291.815186 175.111771 7105.131836 175.147919 11840.079102 179.106552 4789.161133 181.102051 7107.912109 181.121368 8673.306641 183.116776 28725.759766 184.096695 378142.21875 184.120712 4807.34375 185.096649 3761.125977 185.132339 58440.546875 187.111969 4930.494141 187.147568 20123.755859 189.16304 5022.641113 193.12117 6999.671387 195.117752 7733.734863 195.13765 7017.865234 195.70787 3811.922119 196.12384 5146.400391 197.13298 20187.566406 199.148102 76572.515625 201.163727 14800.839844 207.137222 9510.264648 209.133041 32489.324219 210.141037 4292.574707 211.147583 20561.904297 213.163391 60393.550781 215.179443 12266.466797 221.15329 6452.580078 223.148239 9944.186523 225.163437 26012.955078 227.143478 27153.867188 227.178955 44281.761719 229.158295 4412.399902 237.164108 11606.616211 239.179092 71133.835938 241.158142 7235.093262 241.194656 15050.529297 245.153976 42160.183594 247.170059 24319.955078 247.192184 4733.912109 253.193665 6551.376953 254.20311 35241.699219 255.174576 5103.324219 255.210587 13471.905273 259.168671 27274.099609 261.185242 14575.198242 271.169556 4518.226562 273.18399 20178.287109 299.201691 6089.473145 319.241577 20742.015625 337.253204 24481.076172 355.262726 388631.25 373.273987 5665.298828 499.152893 4428.741699 556.362488 73186.140625 574.373779 238035.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016341930 PEPMASS=553.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O7/c1-16(4-9-26(36)37)20-6-7-21-27-22(14-25(35)30(20,21)3)29(2)11-10-18(12-17(29)13-24(27)34)32-15-19(33)5-8-23(31)28(38)39/h16-25,27,32-35H,4-15,31H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=LKSWAGVHIRYKFC-UYLPWYLMSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341930 SCANS=263 51.855309 2223.421143 52.311871 2553.577148 52.789188 2673.628662 55.055069 5810.970215 57.118649 2896.968994 61.487049 14733.074219 61.757622 2937.130859 65.634392 2492.739746 71.850288 2882.218994 74.024429 2464.306396 79.054688 3106.09668 81.070503 4706.075195 82.06575 24113.804688 84.081497 3634.472168 91.054573 5764.830566 92.54995 21723.574219 93.070351 5293.272949 93.294739 2668.852539 94.876961 3034.143799 95.085876 8603.854492 100.076103 21960.941406 101.060097 8514.25 105.07019 13884.360352 106.066032 2783.199951 107.085808 11657.382812 109.101517 4370.359375 109.477707 3240.374756 112.008308 3274.810547 112.580544 2810.4646 119.085999 14596.916992 121.101189 5653.633301 128.070587 117322.335938 128.084869 3531.147705 131.085678 7915.529297 133.101151 11393.573242 135.116501 7308.512695 143.085709 7353.440918 145.097198 47082.867188 146.06012 6914.114746 146.081238 9539.05957 147.116867 16008.967773 148.07547 7286.132812 157.101074 9840.366211 159.11676 17947.949219 160.075684 10791.222656 161.132339 9394.585938 163.107529 87136.34375 163.146179 3474.462891 171.117477 5004.616211 173.132645 11931.688477 180.215759 3123.922852 183.115952 6801.827148 185.132431 8938.091797 186.091476 3434.43457 187.149033 3890.639648 197.133316 4321.486328 199.147842 15605.674805 201.164551 5096.390625 201.953339 2741.90625 204.101776 12659.893555 209.133392 4637.394531 211.147766 4719.29834 213.163437 15071.227539 225.163422 4194.058594 227.143005 5684.697754 227.179855 10274.572266 239.179214 11957.991211 239.614746 3072.131348 245.153198 9618.619141 247.169662 7834.577637 254.202759 9347.305664 255.211258 3816.242676 259.168365 4924.643555 261.186157 5393.563965 273.185242 4304.737793 277.606628 3182.147705 337.249908 4233.710449 355.26239 52774.191406 532.132019 3179.015869 535.378235 4432.941895 553.295532 6082.333496 553.383972 267883.125 553.47406 6294.792969 562.597046 3829.747314 END IONS BEGIN IONS TITLE=CCMSLIB00016341931 PEPMASS=553.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-keto-cholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H52N2O7/c1-16(4-9-26(36)37)20-6-7-21-27-22(14-25(35)30(20,21)3)29(2)11-10-18(12-17(29)13-24(27)34)32-23(28(38)39)8-5-19(33)15-31/h16-25,27,32-35H,4-15,31H2,1-3H3,(H,36,37)(H,38,39)/t16-,17+,18?,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=BSCWDMVFHQBYAI-UYLPWYLMSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341931 SCANS=264 51.855309 2223.421143 52.311871 2553.577148 52.789188 2673.628662 55.055069 5810.970215 57.118649 2896.968994 61.487049 14733.074219 61.757622 2937.130859 65.634392 2492.739746 71.850288 2882.218994 74.024429 2464.306396 79.054688 3106.09668 81.070503 4706.075195 82.06575 24113.804688 84.081497 3634.472168 91.054573 5764.830566 92.54995 21723.574219 93.070351 5293.272949 93.294739 2668.852539 94.876961 3034.143799 95.085876 8603.854492 100.076103 21960.941406 101.060097 8514.25 105.07019 13884.360352 106.066032 2783.199951 107.085808 11657.382812 109.101517 4370.359375 109.477707 3240.374756 112.008308 3274.810547 112.580544 2810.4646 119.085999 14596.916992 121.101189 5653.633301 128.070587 117322.335938 128.084869 3531.147705 131.085678 7915.529297 133.101151 11393.573242 135.116501 7308.512695 143.085709 7353.440918 145.097198 47082.867188 146.06012 6914.114746 146.081238 9539.05957 147.116867 16008.967773 148.07547 7286.132812 157.101074 9840.366211 159.11676 17947.949219 160.075684 10791.222656 161.132339 9394.585938 163.107529 87136.34375 163.146179 3474.462891 171.117477 5004.616211 173.132645 11931.688477 180.215759 3123.922852 183.115952 6801.827148 185.132431 8938.091797 186.091476 3434.43457 187.149033 3890.639648 197.133316 4321.486328 199.147842 15605.674805 201.164551 5096.390625 201.953339 2741.90625 204.101776 12659.893555 209.133392 4637.394531 211.147766 4719.29834 213.163437 15071.227539 225.163422 4194.058594 227.143005 5684.697754 227.179855 10274.572266 239.179214 11957.991211 239.614746 3072.131348 245.153198 9618.619141 247.169662 7834.577637 254.202759 9347.305664 255.211258 3816.242676 259.168365 4924.643555 261.186157 5393.563965 273.185242 4304.737793 277.606628 3182.147705 337.249908 4233.710449 355.26239 52774.191406 532.132019 3179.015869 535.378235 4432.941895 553.295532 6082.333496 553.383972 267883.125 553.47406 6294.792969 562.597046 3829.747314 END IONS BEGIN IONS TITLE=CCMSLIB00016341932 PEPMASS=535.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C31H54N2O5/c1-19(8-11-28(37)38)23-9-10-24-29-25(18-27(36)31(23,24)4)30(3)13-12-22(16-21(30)17-26(29)35)33-15-7-5-6-14-32-20(2)34/h19,21-27,29,33,35-36H,5-18H2,1-4H3,(H,32,34)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 INCHIAUX=XJXKQGXCRWVVMH-QMXUUNCFSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341932 SCANS=265 50.587559 19436.505859 52.44244 17575.326172 53.03936 19562.101562 55.05521 129498.9375 55.487289 40296.882812 57.488522 42982.851562 59.484871 25666.652344 59.486591 91144.398438 59.48988 762836.875 60.04504 84501.914062 67.054916 142775.921875 69.070633 233065.84375 69.594818 18723.384766 72.041321 23130.179688 72.045097 388483.5 77.039902 26619.861328 79.054916 228745.296875 80.950462 20123.404297 81.06617 30327.316406 81.070473 415669.5625 83.049637 61613.128906 83.086052 117963.601562 84.081207 42055.925781 85.065193 75587.90625 86.09697 2682568.5 86.101189 33588.328125 86.1026 33354.933594 91.054741 259423.03125 92.548302 42304.945312 92.554604 87148.3125 93.070389 482099.8125 95.049812 38687.59375 95.085983 566830.125 97.065224 27719.689453 97.101562 24639.302734 99.044357 100315.898438 100.605713 25029.634766 101.060173 235034.375 103.123207 63087.859375 105.070183 848178.6875 107.085747 902104.75 108.340347 21642.041016 109.064949 87884.8125 109.101479 374510.9375 111.080742 28110.306641 113.319557 19717.787109 117.07032 168106.390625 119.085678 981549.4375 121.065033 29968.455078 121.101387 422972.25 121.109253 18636.046875 123.080383 118621.265625 123.116653 81912.179688 126.091461 53379.636719 127.075089 79677.5 128.062073 23564.423828 128.106995 4482568.5 129.069794 110548.5 129.110718 25754.884766 130.077652 29983.339844 131.08548 627563.5 132.093033 25296.001953 133.101089 862163.8125 133.849258 39872.886719 135.080475 63786.609375 135.116653 387488.8125 137.095901 66059.132812 141.070084 22901.783203 141.091049 43129.410156 142.077332 33003.542969 143.085312 491770.65625 143.960144 23797.576172 144.093414 69443.367188 145.089615 25370.212891 145.101364 1440723.25 145.121002 57648.484375 145.133377 11818724.0 146.137024 25369.890625 147.080719 28380.955078 147.116699 978608.75 149.095917 92973.484375 149.132645 174598.84375 153.090591 58583.03125 155.085632 66686.117188 156.093262 72749.804688 157.088028 28599.732422 157.10112 747119.5 158.1091 58855.882812 159.103333 37472.699219 159.116669 1226841.0 160.125153 39110.753906 161.096924 39596.710938 161.132156 461652.15625 161.144913 35132.332031 163.111893 71323.015625 163.147659 48518.546875 165.127808 62641.449219 167.106308 57268.359375 169.100876 233605.640625 170.108932 81329.859375 171.116516 546833.8125 172.124695 67453.132812 173.096283 50110.832031 173.132263 455767.125 175.11171 81280.460938 175.148148 138477.765625 177.127335 35248.855469 179.106384 46412.09375 181.101334 71016.25 181.122223 60228.542969 182.108261 32866.230469 183.116821 370244.625 183.149429 77115.53125 184.123657 40309.203125 185.097031 71517.257812 185.132233 780441.5625 186.140686 44353.617188 186.488525 22966.148438 187.111618 66697.46875 187.147949 323375.34375 189.12735 32882.0625 189.163574 54679.929688 191.10704 48066.769531 191.143311 24985.308594 193.102676 33646.175781 193.122086 84757.09375 195.116959 77810.101562 195.138229 60278.242188 196.124695 79177.867188 197.132126 241899.484375 198.140396 65311.746094 199.133423 15612.105469 199.14798 1005110.375 199.166504 27814.773438 201.163208 178291.796875 203.106903 23797.044922 203.144196 41075.121094 205.122681 62204.351562 207.138336 74690.835938 209.132385 231945.546875 210.140015 53559.0625 211.148117 417297.96875 212.154709 39059.644531 213.128799 39725.71875 213.163422 805675.3125 214.1716 35555.816406 215.142395 34381.144531 215.178726 204445.46875 217.160446 31155.066406 219.138031 36407.988281 221.154297 66792.882812 223.147598 123146.523438 225.163635 247116.09375 227.143753 303840.09375 227.178848 537779.3125 229.159317 109026.0 233.153397 45252.382812 235.148788 28759.810547 235.170105 32417.269531 237.163361 121400.945312 239.179108 798971.125 241.158234 55135.136719 241.194382 142595.59375 243.17569 36969.109375 245.153152 321891.03125 247.168945 291591.84375 249.185913 39867.960938 251.179184 49849.882812 253.195038 77630.429688 254.20224 395700.875 255.174316 50418.089844 255.210648 156572.25 257.642914 22574.212891 259.168762 202066.65625 261.184418 198331.8125 263.178528 53725.4375 267.210846 25398.808594 273.184418 239243.34375 287.200775 67326.171875 295.242615 28639.216797 299.200989 48985.335938 319.242279 137564.796875 337.252136 126495.429688 355.225189 32265.412109 355.262451 1836983.25 390.015015 28790.664062 499.388977 788823.8125 517.319397 27666.525391 517.399536 988629.125 535.243835 105683.164062 535.409912 14174757.0 536.410645 148653.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016341933 PEPMASS=535.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C31H54N2O5/c1-19(8-11-28(37)38)23-9-10-24-29-25(18-27(36)31(23,24)4)30(3)13-12-22(16-21(30)17-26(29)35)33-15-7-5-6-14-32-20(2)34/h19,21-27,29,33,35-36H,5-18H2,1-4H3,(H,32,34)(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 INCHIAUX=XJXKQGXCRWVVMH-QMXUUNCFSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341933 SCANS=266 50.236851 54850.707031 53.678669 59478.128906 55.055099 367874.84375 55.48753 518311.15625 57.485661 136623.90625 57.48867 548947.0 58.540649 67506.125 59.486591 370736.09375 59.489891 2949071.25 60.04509 325324.625 65.487 64059.96875 67.055061 461049.0625 69.067589 71286.914062 69.070587 801676.1875 72.045113 1055424.5 75.610222 64040.5 76.432381 63384.851562 79.054893 575004.125 81.070503 1276866.25 83.049583 165052.9375 83.086014 388439.25 84.081337 588231.3125 85.065353 309275.28125 86.096977 7694873.5 86.101349 88081.257812 86.10257 88685.59375 91.054688 666575.125 92.551987 441880.21875 93.070389 1322768.25 95.049637 170011.90625 95.085968 1647739.875 97.065178 116569.9375 97.101463 106832.46875 99.04438 342489.84375 101.060081 605512.125 103.123329 183730.171875 105.063103 104319.164062 105.070221 2005439.375 107.085823 2217236.25 108.934059 71350.726562 109.065086 254545.078125 109.101334 1105042.75 111.080849 86823.617188 117.070038 631978.1875 119.08567 2622235.5 119.094414 108404.03125 121.064659 107307.320312 121.101257 1457914.625 123.080437 319892.65625 123.116631 230914.078125 126.091309 492873.15625 127.075363 275528.5 128.0625 98396.703125 128.10704 12638781.0 129.069778 409293.59375 131.08551 2021838.25 133.101074 1989303.25 133.849655 131376.171875 135.08046 170469.4375 135.116638 986221.8125 137.095627 178811.078125 141.09137 125620.226562 142.077805 206755.4375 143.085327 1063906.125 144.093079 254463.296875 145.089569 135149.625 145.101364 4249561.0 145.133408 27979200.0 147.081009 110682.289062 147.116669 2405723.0 149.09613 340060.3125 149.132416 430978.875 151.655411 89082.070312 153.090927 140269.40625 155.085236 230325.234375 156.093643 149492.390625 157.101074 2173149.0 157.11084 58839.714844 159.116653 3315234.75 161.096527 108336.054688 161.132126 1141727.75 163.111649 276064.46875 163.148178 155611.71875 165.126984 159454.859375 167.085907 137528.921875 167.106415 169689.34375 169.100388 570328.0625 170.109009 181431.65625 171.116653 1911415.125 172.124252 227319.53125 173.097015 139858.234375 173.132309 1500190.625 175.111496 250796.140625 175.147858 347447.03125 177.127335 183482.96875 179.106125 98474.578125 181.100906 161895.4375 181.122223 306294.1875 182.108994 98904.78125 183.116608 1165178.25 183.149567 267999.375 184.124924 143835.96875 185.096313 125427.617188 185.132278 2559158.0 186.139984 123953.765625 187.111862 203277.515625 187.14769 871487.0 189.127975 167123.875 189.16423 138779.703125 191.107544 163696.875 193.122757 297050.5 194.110092 82555.53125 195.116562 213664.75 195.138092 210124.84375 196.124374 187432.5 197.132523 769424.0625 198.140198 144290.90625 199.113632 71511.53125 199.134216 67577.4375 199.148026 2753247.0 199.16687 125509.234375 201.163589 476731.53125 203.143814 97582.289062 205.122955 96025.375 207.138168 205584.375 209.132523 967136.0 211.14801 1086025.25 212.15593 116612.703125 213.163452 2060463.0 215.142563 113246.921875 215.178482 358327.3125 221.15329 124774.195312 223.147873 288754.5 225.163284 522214.375 227.14328 802873.875 227.17897 1309676.0 229.158447 247166.203125 229.195511 109294.289062 233.153931 203712.234375 235.147461 132595.40625 235.169067 106754.710938 237.164185 314921.5625 239.179123 2495471.25 241.158295 266361.46875 241.19548 478589.8125 245.15358 1106122.75 247.168869 701919.4375 249.163864 130196.953125 253.15744 86955.898438 253.195389 255799.6875 254.202286 1447926.875 255.172562 94898.507812 255.210327 473663.75 259.169495 494765.71875 261.184937 377091.5 263.180054 119753.671875 267.175171 84006.117188 267.213867 92558.75 273.184967 542179.75 277.196045 120658.898438 287.199615 157672.3125 299.19989 185097.328125 309.259735 110018.820312 313.216461 457277.40625 319.239716 423692.0 337.252686 310723.71875 355.262604 4641989.0 440.34903 110052.59375 499.388824 10015479.0 505.771362 83136.617188 517.399475 10192168.0 533.949097 90842.710938 535.195679 121449.695312 535.239746 337996.0625 535.410095 53549312.0 535.539673 234450.953125 535.579834 385428.96875 536.406555 192966.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341934 PEPMASS=538.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H47NO8/c1-15(5-8-25(34)35)19-6-7-20-26-21(13-24(33)29(19,20)4)28(3)10-9-18(11-17(28)12-23(26)32)30-22(27(36)37)14-38-16(2)31/h15,17-24,26,30,32-33H,5-14H2,1-4H3,(H,34,35)(H,36,37)/t15-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=XKFAPFZWJMYRDT-RPHKARQMSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341934 SCANS=267 52.321999 2418.941406 81.070572 2953.143555 82.547684 3043.048828 82.741127 2425.60791 88.039948 16680.892578 88.044434 3184.915283 92.548012 5739.072266 92.554253 10979.621094 93.070396 4960.28125 95.085953 4750.338379 104.050453 3168.621582 105.033623 7784.087891 105.070183 7608.57959 106.050056 12924.132812 107.085663 7034.177734 119.085533 6957.871094 120.0812 3123.783203 127.065063 3452.397217 130.049789 5145.242188 131.085098 3518.4104 133.100906 6886.768066 143.084946 3553.8479 145.100937 8832.828125 147.116425 9258.057617 148.060181 59225.386719 157.100525 6814.239746 159.116547 9032.572266 161.131592 2848.38623 171.117004 5457.217285 176.581589 3842.046143 183.117004 3520.672363 185.132263 7513.403809 188.209839 3202.552246 199.148331 10122.296875 200.574402 2720.720703 213.163315 5808.094727 215.179535 3660.766602 224.106049 5058.950684 227.178207 4161.976562 233.057205 2852.047852 239.179092 8191.427734 245.152786 3583.452148 254.201477 5052.74707 259.170624 3555.726562 261.184174 3252.638428 355.263641 31856.212891 357.661163 3071.079346 502.311371 8600.731445 520.329285 6375.42041 538.335083 30379.390625 538.415649 6354.018555 END IONS BEGIN IONS TITLE=CCMSLIB00016341935 PEPMASS=538.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H47NO8/c1-15(5-8-25(34)35)19-6-7-20-26-21(13-24(33)29(19,20)4)28(3)10-9-18(11-17(28)12-23(26)32)30-22(27(36)37)14-38-16(2)31/h15,17-24,26,30,32-33H,5-14H2,1-4H3,(H,34,35)(H,36,37)/t15-,17+,18?,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 INCHIAUX=XKFAPFZWJMYRDT-RPHKARQMSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341935 SCANS=268 55.055012 9970.433594 59.814861 7743.716309 60.0452 20885.291016 60.54961 3067.165039 67.054947 13552.750977 69.070602 4949.175293 70.029541 3472.02002 72.291283 3181.769775 75.404457 3351.687744 79.054703 10802.77832 81.070473 44918.652344 83.085991 13171.493164 84.045113 4341.81543 85.065323 12622.239258 88.039848 172291.234375 88.044418 2497.001221 91.05481 23063.052734 92.550743 15053.348633 93.070358 37941.34375 95.0495 4061.581787 95.08593 48885.871094 97.101463 5383.762695 99.044357 7522.405762 101.059937 18323.914062 102.055481 22612.064453 105.070229 59997.210938 106.050209 161283.09375 107.085831 70735.132812 109.065376 6166.979492 109.101227 25502.517578 117.06971 19127.46875 119.085716 83773.507812 120.080872 4118.806641 121.064781 3744.37207 121.101334 38846.882812 123.080803 12318.546875 123.11689 10801.500977 127.075653 9899.395508 128.063141 3746.071045 129.069794 15712.336914 130.049957 73407.328125 131.033752 24206.095703 131.085434 56013.296875 133.101212 73280.578125 135.08075 6075.299805 135.116867 34231.050781 137.09642 4229.916016 143.08548 36737.828125 145.101135 128533.25 147.116669 81952.054688 148.060303 756563.3125 149.13266 13562.859375 153.091354 6708.135254 155.08577 9681.650391 156.093948 4202.907227 157.101196 65810.695312 158.108566 5668.628906 159.116745 115754.375 161.132355 47640.101562 163.111572 5760.5625 163.147888 8020.395508 167.106445 8288.527344 168.442032 4053.101807 169.100967 22339.044922 171.116562 59778.136719 172.125458 4894.914551 173.095764 3590.607666 173.132294 38634.464844 175.112167 6531.115234 175.148071 15159.788086 177.127365 5737.458008 181.101486 6561.710449 181.12265 9310.71582 183.116821 40451.308594 185.096268 5332.066406 185.13237 65218.074219 187.111572 5065.854492 187.148209 26750.425781 189.126114 6379.383789 189.163483 5241.541992 191.106232 6021.089844 193.122711 9609.233398 195.117752 7781.99707 195.137955 8083.772949 196.124802 6649.687988 197.132553 22509.542969 198.140259 5097.183105 199.148087 99422.34375 201.163498 23516.638672 203.143738 5843.131836 205.122086 5805.027832 207.136963 7371.024414 209.132202 43367.203125 211.14769 37828.484375 212.155106 4762.746094 213.129532 4047.009766 213.163513 85073.695312 215.178497 21058.048828 221.153748 9735.790039 223.148148 10148.037109 225.163132 24683.792969 227.143631 44504.839844 227.179016 62354.625 229.15892 10520.415039 233.153305 7315.830566 237.163376 10662.201172 239.179108 76589.015625 241.157211 10247.264648 241.194107 26845.607422 243.175201 5725.336914 245.153748 60125.941406 247.168869 34821.699219 251.179413 4935.081055 253.194321 5460.972168 254.202271 46560.742188 255.175018 8628.574219 255.20961 16704.152344 259.169434 43632.976562 259.195312 5740.068359 261.184082 27465.566406 267.210083 4586.147949 269.189575 4352.621094 273.184875 32642.072266 275.198975 4194.765137 277.194122 4484.925293 285.183746 4830.387695 287.199738 8559.158203 295.241974 5163.436523 299.200409 6098.483887 309.257019 5501.658203 313.2146 5513.734863 319.241364 37514.507812 337.252502 40615.179688 355.262726 661285.5 373.276123 9937.038086 502.314484 4886.517578 520.326233 4800.608887 538.336792 168086.53125 538.39856 5872.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016341936 PEPMASS=528.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(9-12-29(37)38)23-10-11-24-30-25(17-28(36)32(23,24)3)31(2)14-13-22(15-21(31)16-26(30)34)33-18-27(35)20-7-5-4-6-8-20/h4-8,19,21-28,30,33-36H,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27?,28+,30+,31+,32-/m1/s1 INCHIAUX=YPVZPIAZRQNEPW-FMYAWXKKSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341936 SCANS=269 52.12772 56275.886719 55.055111 111369.59375 56.706188 125460.460938 58.704311 102606.25 58.707432 869761.0 67.054863 157535.296875 67.863136 60404.074219 78.991447 61870.132812 79.054672 219565.09375 79.288277 58938.152344 81.07048 388590.21875 83.086029 114300.820312 91.054649 300475.8125 92.550018 325011.84375 92.556297 110247.398438 93.070518 464546.71875 95.049431 100188.453125 95.085999 643030.8125 101.060028 214616.484375 103.054558 639580.75 105.070213 962644.5 107.085953 692425.5625 109.064827 64533.039062 109.101402 268641.3125 117.070358 103979.6875 119.085709 897961.875 120.080948 16401156.0 121.101257 395164.46875 122.096764 161233.921875 123.080803 78531.09375 123.116821 79034.5625 129.070053 109485.109375 131.085495 591859.5625 133.101212 691843.1875 135.116348 310924.5 138.091141 1350750.375 143.085205 428480.1875 144.092911 70857.710938 145.101166 1309444.5 147.116699 873745.8125 149.095963 140158.84375 149.132446 160148.15625 155.085022 83798.203125 157.101334 712101.1875 159.116669 1082827.5 160.112091 105864.03125 161.132446 406494.5 163.147064 84492.828125 166.055756 80134.023438 166.414902 77784.398438 169.100662 267398.625 171.116318 685564.5 173.132263 464643.9375 175.148529 105830.085938 183.117081 325106.0 185.132507 643089.625 187.148285 228349.0625 193.121979 67122.304688 195.115784 129367.5 197.132538 295337.3125 199.147949 886327.0 201.162582 135248.09375 209.132721 217076.703125 211.148102 284239.5625 213.163208 608574.6875 215.179169 105572.78125 223.148865 89677.835938 225.163406 306509.71875 227.142715 279468.5 227.178391 485067.6875 229.160233 72972.414062 235.147995 122604.289062 237.161942 130964.367188 239.178787 890864.875 241.195053 107593.40625 243.175278 71012.992188 245.153351 285121.3125 247.170273 122056.695312 254.203033 364232.53125 255.210022 113431.367188 259.169556 123323.117188 273.184143 179878.859375 319.240265 91973.75 355.262512 1364190.375 409.155457 68688.078125 474.337555 646207.8125 492.347168 559190.875 510.35788 2471034.5 528.367798 15843449.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341937 PEPMASS=528.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(9-12-29(37)38)23-10-11-24-30-25(17-28(36)32(23,24)3)31(2)14-13-22(15-21(31)16-26(30)34)33-18-27(35)20-7-5-4-6-8-20/h4-8,19,21-28,30,33-36H,9-18H2,1-3H3,(H,37,38)/t19-,21+,22?,23-,24+,25+,26-,27?,28+,30+,31+,32-/m1/s1 INCHIAUX=YPVZPIAZRQNEPW-FMYAWXKKSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341937 SCANS=270 51.023891 9621.5 51.791981 4905.672363 53.570702 4733.671387 55.055149 56865.902344 56.706108 9418.036133 57.070511 5224.685547 58.704208 24692.925781 58.707458 180586.75 59.05006 8969.890625 60.230179 4844.640137 63.78907 4929.652832 67.055 65738.09375 69.070648 32347.863281 77.039459 12662.091797 79.054909 109880.78125 81.070503 205655.546875 81.075409 8577.416992 83.049911 30596.876953 83.086082 58503.0625 85.065308 45612.019531 91.054657 162207.25 92.55088 29184.162109 93.064323 9146.398438 93.070374 301842.15625 93.074944 5785.553711 95.049477 25620.599609 95.086014 276265.34375 95.092178 9907.654297 97.065224 19441.527344 99.044441 49202.0625 99.080544 8501.820312 101.060097 101036.0625 103.054581 267250.84375 105.063004 13708.259766 105.070183 371135.125 107.085831 401242.125 107.093277 14603.957031 109.064972 33082.34375 109.094223 11161.723633 109.101463 179125.796875 109.108803 8919.787109 115.054077 8034.346191 115.959534 7164.735352 117.070061 96268.796875 118.065247 7555.827148 119.07666 7847.765625 119.085701 431752.0 119.094437 14127.456055 120.062973 39376.066406 120.08094 6549138.0 120.094887 36020.394531 120.098938 44226.476562 121.064987 13396.539062 121.084328 5956.964355 121.101257 201819.15625 123.080612 57079.835938 123.117119 34977.597656 125.096199 8352.87207 127.075409 46384.863281 128.062103 13175.860352 129.069839 44970.625 130.077332 15249.408203 131.085526 314090.90625 132.08934 8923.914062 133.092865 6916.256836 133.10112 367877.5625 135.080154 32828.675781 135.116776 163575.359375 137.095627 31262.138672 138.091232 1032597.875 139.074921 10485.134766 139.110931 7291.273926 141.06987 13815.996094 141.090851 17393.914062 142.077652 25219.023438 143.085495 222916.046875 144.093201 34185.996094 145.101105 640092.0625 146.109467 9927.801758 147.080139 17907.261719 147.10733 6027.94873 147.116684 419779.53125 148.075745 7774.836426 149.096603 41131.679688 149.132294 69763.429688 151.111633 12275.922852 151.908966 6448.091797 153.091156 18740.34375 155.085312 29780.714844 156.093262 23061.085938 157.087936 14311.241211 157.101044 333903.0625 158.109436 22357.369141 159.080933 10258.707031 159.116699 539538.25 160.124588 9201.136719 161.09613 19651.462891 161.132263 229793.890625 163.111038 37316.957031 163.148071 24483.054688 165.069214 6700.028809 165.091248 14110.431641 165.127762 16054.860352 167.085403 10614.141602 167.106613 30696.929688 168.092926 7916.935059 169.100937 141110.28125 170.108093 31974.035156 171.081177 7042.409668 171.116608 268873.625 172.124527 29042.533203 173.096664 14559.140625 173.132431 239751.84375 175.111603 38004.6875 175.14801 71491.398438 177.090485 9150.632812 177.127609 26698.275391 179.084763 7941.373535 179.106354 13737.668945 181.100693 34038.136719 181.121567 32277.853516 182.109909 7906.135742 183.104462 3900.155518 183.116699 179169.296875 184.124939 23144.666016 185.096603 24915.015625 185.132355 349293.09375 186.140533 33378.769531 187.111908 24143.740234 187.147903 155371.796875 187.164032 8658.571289 188.854111 6604.626465 189.127563 22419.609375 189.163483 31260.591797 191.106277 31082.4375 191.142868 11743.59375 193.104752 10600.803711 193.121826 53519.445312 194.108978 13771.113281 195.118759 33915.570312 195.13829 30434.074219 196.124451 45530.820312 197.132294 114747.914062 198.140381 25608.919922 199.112122 11238.802734 199.12883 11528.547852 199.133713 8773.543945 199.147949 485945.21875 200.154816 10040.493164 201.127136 19355.349609 201.163712 121852.148438 203.105759 7009.04248 203.142914 16745.939453 203.17952 8745.820312 205.122467 18348.212891 207.118362 9915.818359 207.137558 50372.289062 209.132538 162331.59375 209.151428 7621.333984 210.140152 19401.451172 211.147873 203830.828125 212.118225 7788.231445 212.15596 21275.287109 213.129074 17902.623047 213.163513 383802.46875 214.17189 10792.636719 215.142929 21717.095703 215.179443 86087.289062 217.158844 11797.339844 219.138489 9993.375 221.135101 6996.399902 221.152374 31839.576172 223.148209 55238.917969 225.163635 123014.765625 225.184143 10926.443359 227.143326 168198.296875 227.178802 258329.09375 229.158752 53087.648438 229.195496 16923.466797 231.138306 8556.321289 233.153046 31472.535156 235.14711 10025.287109 235.168991 14083.598633 237.163635 64816.324219 239.143616 8402.570312 239.179031 402922.125 241.158478 43350.425781 241.194611 96293.898438 243.174911 23201.330078 245.153183 201273.484375 247.169128 154031.703125 249.16243 13874.142578 249.185562 19317.527344 251.179962 20687.603516 253.193237 32724.835938 254.202545 214605.09375 254.228821 12419.816406 255.175537 36006.414062 255.210297 68156.0625 259.169342 134517.046875 261.184662 99217.820312 263.179138 16358.199219 269.190094 8151.891602 271.169037 10739.21582 273.184875 102273.398438 275.200592 12885.171875 277.194397 7725.749023 285.183746 12466.183594 287.199249 39302.898438 293.22641 9489.561523 295.205292 9599.842773 295.242065 11679.188477 299.201416 29027.224609 301.21698 8750.475586 309.224487 12627.800781 309.258301 23811.314453 313.216309 11613.588867 319.242188 87733.742188 337.251984 92209.875 355.262634 1366059.125 356.264893 7557.593262 373.271912 8790.739258 473.566254 5752.641113 492.348541 19367.294922 510.356934 170436.8125 528.367859 3431482.25 528.530396 18499.373047 529.369263 15769.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016341938 PEPMASS=532.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H46NO8P/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(12-16(25)13-21(24)28)27-10-11-35-36(32,33)34/h15-22,24,27-29H,4-14H2,1-3H3,(H,30,31)(H2,32,33,34)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=HWVINTCETUZLTE-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341938 SCANS=271 51.440651 1982.180298 59.14444 6042.995117 61.43885 2168.859375 71.24649 2577.731445 81.070297 2497.999268 86.839432 2634.666504 91.054611 5326.868164 92.547813 5109.313477 92.554077 10606.568359 105.070099 5130.20459 107.086014 5866.29834 119.08593 5208.452637 120.080643 11062.725586 121.10154 5082.209961 131.085785 5352.312988 133.101013 7627.107422 142.026306 25200.572266 142.113586 2702.250732 145.101288 11315.514648 147.116531 4884.746582 157.100601 3061.510498 159.117004 6204.796875 160.042587 3633.22876 171.11673 3242.501953 185.132935 7147.309082 199.148636 5351.70166 205.209091 3456.906494 213.163605 5112.224609 227.179047 7645.067871 239.17952 5379.849121 254.203125 4194.386719 255.20993 3924.104248 319.24408 3188.06958 355.262054 22670.435547 380.295776 3938.78125 398.305542 44254.976562 416.314972 19085.863281 434.323029 19522.09375 496.282227 45517.824219 514.291809 35958.726562 515.356018 4936.791992 532.303711 113940.992188 532.37854 4994.133789 END IONS BEGIN IONS TITLE=CCMSLIB00016341939 PEPMASS=590.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H48NO10P/c1-14(5-8-23(32)33)18-6-7-19-24-20(13-22(31)28(18,19)4)27(3)10-9-17(11-16(27)12-21(24)30)29-25(26(34)35)15(2)39-40(36,37)38/h14-22,24-25,29-31H,5-13H2,1-4H3,(H,32,33)(H,34,35)(H2,36,37,38)/t14-,15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,27+,28-/m1/s1 INCHIAUX=LRTIBDCJFKGXGF-FDPBPCHRSA-N PUBMED=3-ox-cholicacid_Amine_batch3_P6_B2_2.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341939 SCANS=272 52.944431 2734.050781 56.05022 2973.905762 91.054543 2610.568848 92.550507 11775.02832 92.555901 3751.116211 102.055283 50027.574219 104.959084 3106.86377 115.112572 2544.359131 119.085587 3469.165527 127.476967 2696.161865 133.101379 2742.093262 145.101318 4703.546387 147.116669 3740.092041 159.116943 3407.039551 197.656815 2977.050537 199.147446 3902.801758 200.03183 22566.015625 227.142822 3253.743408 252.174271 3672.409912 318.674225 3339.908447 322.683624 2994.705078 355.262878 17522.621094 386.185364 2812.92041 416.499939 2994.022461 492.332794 15098.570312 572.297546 3662.154297 590.30658 9781.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016341940 PEPMASS=464.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C27H45NO5/c1-15(5-8-23(30)31)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28-16(2)25(32)33)13-17(26)14-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,26+,27-/m1/s1 INCHIAUX=QRGYALCTZSFKCA-NTPYEKEJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341940 SCANS=273 51.590279 5223.640625 51.592869 42705.914062 55.055069 33055.96875 56.685349 3854.69873 57.665562 3932.460205 61.861771 3364.270264 62.072559 3588.699951 67.054977 85293.570312 69.070557 21606.828125 73.793732 4526.879883 79.054817 51987.164062 81.065514 5871.343262 81.07045 185361.15625 83.049782 11424.094727 83.086113 68471.375 85.065308 27144.146484 90.043663 5935.445801 90.055443 615350.875 90.061241 10134.658203 90.290497 4794.836426 91.054581 46762.527344 92.550262 25603.037109 93.064438 4802.484863 93.070358 144478.359375 93.074783 3448.889893 94.855431 3569.083008 95.048973 5432.8125 95.081482 6753.344238 95.08593 247522.84375 95.092278 5827.658691 95.467537 3523.808594 97.065224 8420.473633 97.101753 8418.863281 98.60331 4251.004883 99.044319 28938.228516 101.060181 37795.613281 105.070213 163451.515625 107.085762 239433.75 107.09317 5962.299805 109.064957 25005.783203 109.101402 275655.9375 111.080788 9729.755859 117.07016 17188.439453 119.085602 223559.546875 119.094276 5822.177246 121.065071 4688.20752 121.092163 4443.520996 121.101212 216678.546875 121.110207 4634.492676 123.080498 18039.365234 123.116837 47130.089844 125.096718 4966.894531 127.075119 20951.541016 128.070358 6892.132324 129.069809 5599.274902 131.085419 66465.375 133.101044 249478.0625 135.080353 26697.503906 135.105881 6833.946289 135.116669 253054.15625 137.096085 15312.933594 137.132477 16798.488281 139.075119 7960.745605 141.090714 9641.763672 143.085495 19291.572266 145.101044 126323.0625 147.080688 13537.873047 147.107239 5175.766113 147.116623 329562.375 149.095871 42908.933594 149.122055 4111.339355 149.132278 223449.140625 149.14447 8756.59668 153.090714 31900.882812 155.085922 13694.852539 157.101395 30318.285156 159.116608 133161.375 160.124054 6862.950195 161.09584 12779.864258 161.118607 10617.003906 161.132233 245403.53125 163.11174 29258.394531 163.147797 148835.46875 165.091156 13817.4375 165.127548 5561.148926 167.106491 34072.765625 169.100784 40546.554688 171.116638 29013.738281 173.096512 9297.381836 173.132324 85872.28125 175.111771 31651.814453 175.147888 123057.195312 177.090469 7610.097168 177.127441 38813.777344 177.163284 30089.142578 179.106812 19470.476562 181.121918 40247.847656 183.116837 31596.474609 185.132339 46676.226562 187.111847 12087.087891 187.147751 97765.4375 188.225708 4175.118652 189.12822 25400.847656 189.163498 68176.515625 189.179031 6627.807129 191.106781 11333.785156 191.143127 7103.785645 191.178818 4992.616699 193.122192 81244.789062 195.13765 84244.804688 196.124222 12706.102539 197.132034 26010.775391 199.148331 23116.572266 201.127518 6045.020996 201.163528 128812.976562 203.142822 35254.746094 203.179214 44544.316406 205.122482 8204.322266 205.158157 5680.765625 207.137604 64553.921875 209.135254 4855.140625 209.153381 24659.742188 211.147766 104979.90625 213.163605 19272.875 215.143829 15008.304688 215.179092 194247.203125 217.159103 12645.5 217.194366 38391.460938 219.13858 6850.016602 221.153091 114499.734375 223.169174 14402.402344 225.163559 42769.511719 227.179108 10193.798828 229.158661 55706.785156 229.19426 70456.21875 231.174286 5437.25293 233.152924 23366.583984 235.168854 50772.3125 237.162476 8263.410156 239.178223 26439.025391 241.195801 8319.511719 243.173462 26168.673828 243.210281 45424.78125 247.168945 159330.890625 249.184021 46808.160156 255.209656 6183.960938 257.190155 20779.363281 257.226166 20271.832031 261.184357 115460.6875 263.200073 25852.628906 273.185883 5551.352051 275.200012 93447.65625 283.202301 5386.737793 287.199921 8918.694336 289.215057 16084.540039 297.222046 6263.891113 301.215424 17286.720703 311.273132 46155.730469 315.232574 13739.8125 321.256805 69217.945312 339.267761 66271.234375 357.277954 682070.125 400.319794 35248.90625 418.332458 7549.602539 428.315033 22290.117188 443.041077 5080.905762 446.325653 968001.9375 464.336334 873933.5625 469.169708 4974.23877 END IONS BEGIN IONS TITLE=CCMSLIB00016341941 PEPMASS=464.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C27H45NO5/c1-15(5-8-23(30)31)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28-16(2)25(32)33)13-17(26)14-22(24)29/h15-22,24,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,26+,27-/m1/s1 INCHIAUX=QRGYALCTZSFKCA-NTPYEKEJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341941 SCANS=274 51.592819 33722.652344 53.039661 4264.038086 55.054989 15871.137695 55.282661 4322.546875 63.959019 4873.598633 67.054909 51129.1875 69.070511 11425.126953 79.054733 20479.025391 80.471764 5735.329102 81.070473 95123.304688 83.04966 8110.958496 83.085991 33734.878906 85.065308 16918.080078 87.438316 4411.09375 88.934258 4479.001953 90.055443 379507.9375 90.060219 5146.372559 90.061363 7599.053223 91.054581 26684.257812 92.549942 29541.277344 92.556107 9740.973633 93.070374 68246.773438 95.080391 7807.747559 95.08596 116905.023438 95.091949 2796.289062 97.065468 4573.496582 97.101517 8030.062988 99.044327 17249.013672 101.059753 21289.103516 104.740913 4569.660156 105.070213 93388.65625 107.0858 111751.609375 109.064857 9649.442383 109.101387 141268.296875 117.069633 7893.398438 119.08567 121987.359375 121.101257 120483.179688 123.080292 11973.638672 123.117027 24829.632812 125.060188 6263.965332 127.074997 14897.763672 129.048615 4646.974609 131.085541 43600.636719 133.101044 123234.398438 135.080399 14432.895508 135.116699 133752.5 137.132065 9626.412109 141.742889 5658.056152 143.085388 11730.868164 145.092667 4943.694336 145.101166 57593.925781 147.116608 176789.40625 149.096054 14124.021484 149.113831 5102.401367 149.132355 134072.125 149.14415 5316.430664 149.98642 5025.892578 153.090652 20010.355469 155.085159 7146.966309 157.100967 18867.826172 159.116577 71507.585938 160.124832 7826.279297 161.096725 5221.75293 161.132248 142091.109375 163.111191 18262.013672 163.147781 70039.71875 165.091064 7827.03125 167.106247 16803.783203 169.101089 24037.328125 171.116501 15130.583008 173.131744 39124.855469 175.111771 14040.65332 175.147934 84144.71875 177.127518 18297.783203 177.163208 20210.966797 179.106628 14849.939453 181.121399 25528.587891 183.116638 21406.78125 185.132553 27407.685547 187.147949 42762.554688 189.127274 18188.996094 189.163055 30698.732422 193.12207 57068.046875 195.119507 5269.261719 195.137482 35291.949219 196.124344 8290.264648 197.131668 14637.072266 199.147598 16795.275391 201.163651 91903.695312 203.142548 17185.582031 203.179031 26500.677734 205.159134 4894.518066 207.138 33498.460938 209.15361 15051.418945 210.139175 6655.35498 211.147888 60319.644531 213.163376 13762.004883 215.144363 6309.768555 215.179001 104183.765625 217.156921 7571.975586 217.194565 22504.333984 221.152725 59479.753906 223.169296 16455.353516 225.163574 39366.230469 229.158936 39574.136719 229.194931 38790.910156 231.175919 5452.056641 233.153366 17579.113281 235.168823 31005.003906 239.178345 14780.15332 243.174149 22150.207031 243.209824 27765.466797 247.168472 105087.1875 249.18425 24563.253906 257.188873 12831.032227 257.226837 9201.292969 261.184631 112583.695312 275.200165 58363.941406 289.214325 10755.37793 293.694427 5655.318359 297.222809 8321.298828 297.256378 5726.573242 311.272552 49916.820312 321.256744 56859.800781 339.26767 56815.25 357.278046 551750.25 444.813202 4785.431641 446.324768 57865.730469 464.336121 712037.0 464.404327 12338.826172 486.603577 5281.828613 END IONS BEGIN IONS TITLE=CCMSLIB00016341942 PEPMASS=549.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N4O5/c1-17(6-9-25(36)37)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)35)34-23(27(38)39)5-4-14-33-28(31)32/h17-24,26,34-35H,4-16H2,1-3H3,(H,36,37)(H,38,39)(H4,31,32,33)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 INCHIAUX=DUMSHHFGAOLAOQ-UIFXZTQVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341942 SCANS=275 51.50576 2120.760498 54.82394 2138.933838 58.207069 2406.43457 60.056221 9100.826172 61.044411 23454.65625 62.28418 2879.918945 67.05481 4364.972168 70.065849 62680.714844 72.081543 26486.035156 74.963272 3269.678711 80.10537 2602.188477 81.070236 6963.699219 84.509644 2897.548096 92.553169 16080.106445 93.070236 5796.504883 95.0858 8016.938965 97.076408 13102.884766 98.059837 3561.349854 105.070229 9101.356445 107.085602 9822.344727 109.101509 13169.801758 112.087143 40313.140625 114.102768 70227.679688 115.086563 3401.813477 116.07077 70701.804688 119.08551 14316.961914 121.101143 12262.15918 130.097229 35706.050781 130.359314 3241.086914 131.085236 4069.363281 133.101471 8776.711914 135.116669 9542.84082 145.101105 6559.208496 147.116837 12842.974609 149.132477 8249.345703 158.092316 81378.101562 159.116364 5336.066895 161.132446 8901.374023 163.147705 3561.036133 173.132416 5060.164551 175.119095 21748.255859 175.147934 5857.692871 185.132446 3006.366455 187.147964 5046.106445 191.618912 3399.343262 193.121994 5164.548828 201.162796 6056.199219 215.179169 4518.787598 217.193863 3622.547119 229.195465 3807.88208 231.909271 4043.196045 247.169525 6339.941406 261.186523 5097.87793 330.893921 3266.928711 349.063232 3425.946045 357.278839 12704.540039 400.770813 3206.416504 446.361755 20841.853516 447.844055 3264.55249 472.341736 3987.164307 490.352295 46573.046875 503.398193 5342.994629 505.410431 11512.691406 531.389893 12838.62207 549.40033 448202.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341943 PEPMASS=549.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N4O5/c1-17(6-9-25(36)37)20-7-8-21-26-22(11-13-30(20,21)3)29(2)12-10-19(15-18(29)16-24(26)35)34-28(32)33-14-4-5-23(31)27(38)39/h17-24,26,35H,4-16,31H2,1-3H3,(H,36,37)(H,38,39)(H3,32,33,34)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,29+,30-/m1/s1 INCHIAUX=PICLGJYLDKPVRV-UIFXZTQVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341943 SCANS=276 51.50576 2120.760498 54.82394 2138.933838 58.207069 2406.43457 60.056221 9100.826172 61.044411 23454.65625 62.28418 2879.918945 67.05481 4364.972168 70.065849 62680.714844 72.081543 26486.035156 74.963272 3269.678711 80.10537 2602.188477 81.070236 6963.699219 84.509644 2897.548096 92.553169 16080.106445 93.070236 5796.504883 95.0858 8016.938965 97.076408 13102.884766 98.059837 3561.349854 105.070229 9101.356445 107.085602 9822.344727 109.101509 13169.801758 112.087143 40313.140625 114.102768 70227.679688 115.086563 3401.813477 116.07077 70701.804688 119.08551 14316.961914 121.101143 12262.15918 130.097229 35706.050781 130.359314 3241.086914 131.085236 4069.363281 133.101471 8776.711914 135.116669 9542.84082 145.101105 6559.208496 147.116837 12842.974609 149.132477 8249.345703 158.092316 81378.101562 159.116364 5336.066895 161.132446 8901.374023 163.147705 3561.036133 173.132416 5060.164551 175.119095 21748.255859 175.147934 5857.692871 185.132446 3006.366455 187.147964 5046.106445 191.618912 3399.343262 193.121994 5164.548828 201.162796 6056.199219 215.179169 4518.787598 217.193863 3622.547119 229.195465 3807.88208 231.909271 4043.196045 247.169525 6339.941406 261.186523 5097.87793 330.893921 3266.928711 349.063232 3425.946045 357.278839 12704.540039 400.770813 3206.416504 446.361755 20841.853516 447.844055 3264.55249 472.341736 3987.164307 490.352295 46573.046875 503.398193 5342.994629 505.410431 11512.691406 531.389893 12838.62207 549.40033 448202.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341944 PEPMASS=507.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-15(4-7-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)31)30-21(26(35)36)14-23(29)32/h15-22,25,30-31H,4-14H2,1-3H3,(H2,29,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 INCHIAUX=ORKWYHKGPGDWEV-ZYGUGNOFSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341944 SCANS=277 54.12645 2047.897217 55.903858 2213.119629 56.371109 3456.109619 59.725899 2239.678711 67.054993 2322.217285 81.070473 4133.21875 83.376373 2495.237549 87.055611 7918.845215 92.548058 9454.485352 92.554672 13343.451172 93.07029 5525.54834 95.085716 5126.60791 105.070236 4550.104004 107.085541 5721.868164 109.10157 6574.858398 115.292213 2459.1521 116.034348 3896.356934 119.085457 3162.77832 121.101059 7232.862305 133.060593 53065.589844 133.100937 7016.92627 135.11644 7752.689453 145.100616 4077.487061 147.116257 8726.469727 149.132172 4262.984863 159.116837 3336.021973 161.132065 4306.208984 201.163742 4305.544922 215.179871 6564.609863 240.182022 3386.201904 275.198944 3044.829834 298.631775 2697.618408 357.277405 10715.765625 430.295532 6395.40332 458.160065 2834.109619 489.332245 36234.292969 507.340973 53392.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016341945 PEPMASS=507.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-15(4-7-24(33)34)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)31)30-21(26(35)36)14-23(29)32/h15-22,25,30-31H,4-14H2,1-3H3,(H2,29,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 INCHIAUX=ORKWYHKGPGDWEV-ZYGUGNOFSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341945 SCANS=278 53.325142 2422.531982 55.054981 4483.641602 56.371159 15778.680664 57.520302 2630.62915 67.054626 7916.3125 69.070267 2424.87793 70.06562 4745.178223 74.024117 11938.097656 79.054604 5816.648438 79.566872 2465.144775 81.070374 23304.855469 83.085953 7885.975098 85.065109 3380.415283 87.055801 59934.5 88.039574 8158.815918 91.054382 3926.709473 92.550468 17756.783203 93.070297 15680.686523 95.085899 29536.597656 101.060173 5873.056641 105.07029 19235.617188 107.085777 27276.539062 109.101433 33590.003906 116.034409 17949.806641 116.070427 6185.654297 119.08564 24792.546875 121.101303 27445.324219 123.116524 6561.17334 129.069458 3218.352295 131.085037 4314.333984 133.060699 329095.78125 133.069611 3423.062988 133.100922 29997.537109 134.044983 5020.148926 135.080566 4516.527344 135.116791 24160.169922 145.100616 11754.24707 147.116745 40162.796875 149.096146 4288.485352 149.132492 23542.056641 157.100937 4020.535889 159.116333 12281.616211 161.131958 29001.382812 163.147919 15613.052734 173.131699 5818.86377 175.111526 5125.139648 175.148224 14308.225586 185.132996 3468.588867 187.147598 13704.121094 189.163788 5765.64502 193.121597 6298.725098 195.137375 8808.626953 199.147156 5923.975586 201.163605 14612.142578 203.142578 6788.813965 203.178802 6703.683594 207.137344 6530.82373 211.147217 10117.567383 215.179489 21948.675781 217.195007 4614.996582 221.153778 8384.320312 225.163696 6969.507812 229.159576 7213.642578 229.193481 4610.62207 234.382629 2895.625488 235.167664 4045.922119 243.17366 3997.581299 243.210312 7456.65625 247.168457 15843.702148 249.184036 6475.760742 261.184235 20286.669922 275.200928 13493.448242 289.213684 3537.145752 311.272522 6602.689453 321.25589 5155.651855 339.270935 6207.022461 355.259705 7393.011719 357.277649 78517.789062 443.092865 2967.523682 448.303223 7314.520996 489.32959 31542.732422 501.579651 3285.893555 507.340424 269278.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016341946 PEPMASS=508.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO7/c1-15(4-7-23(31)32)18-5-6-19-25-20(9-11-28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(26(35)36)14-24(33)34/h15-22,25,29-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t15-,16+,17?,18-,19+,20+,21?,22-,25+,27+,28-/m1/s1 INCHIAUX=AJSHJHRQFZZDCW-ZYGUGNOFSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341946 SCANS=279 50.59367 3098.177979 54.479389 13249.321289 55.054932 8229.56543 56.478069 2949.698242 56.480499 9218.548828 65.458366 2743.00293 67.054939 15147.067383 69.070442 3750.522949 74.024391 25847.091797 79.054703 13930.53125 81.06617 3860.939941 81.070488 52953.539062 82.75235 3008.870605 83.086098 18030.257812 85.065308 7877.938477 88.034683 3567.704102 88.039833 49306.878906 88.965248 3065.41748 91.05468 9307.37793 92.548683 11708.164062 92.555206 7919.25 93.070251 36796.460938 95.080353 4531.396484 95.08596 64295.875 97.065666 3245.983154 97.101257 5006.349121 99.044189 7981.837891 101.05999 12147.454102 105.070213 35495.546875 107.085716 58483.308594 109.064812 4873.799316 109.101387 63082.566406 116.034317 36933.664062 117.070007 4094.231445 119.08567 51068.097656 121.101219 55919.132812 123.08046 5448.131836 123.116539 9739.166992 127.07518 7605.106934 131.085602 15727.826172 133.101074 63711.535156 134.044632 241414.765625 135.080627 4147.428711 135.116714 60373.214844 137.131683 3535.274902 143.085266 8853.96875 145.100739 35230.027344 147.116699 79280.734375 148.001068 3040.442627 149.095901 8035.788086 149.132309 51231.429688 153.090637 5804.680664 157.101334 6617.796875 159.116531 37492.027344 161.132172 57226.726562 163.111588 3615.810303 163.147766 37817.753906 167.106735 7643.32666 167.441849 3363.949463 169.10083 11205.637695 171.116226 7265.361328 173.13208 17870.595703 175.111557 10318.382812 175.148224 30835.644531 177.127182 8785.630859 177.163574 9864.386719 179.106537 5006.72168 181.121735 8697.664062 183.116669 8168.921875 185.132187 13222.036133 187.147598 23635.712891 188.112106 3382.520752 189.127182 3778.604736 189.163818 12430.196289 193.121674 15285.533203 195.137634 19026.951172 196.123947 5894.326172 197.132248 5891.990234 199.147293 6994.114258 201.163651 28286.341797 203.142456 5430.998047 203.179367 11934.964844 207.137451 13080.419922 209.153015 4682.601562 211.14772 23409.994141 213.163742 5751.862305 215.144455 3301.2854 215.179092 45261.234375 217.157303 4102.705078 217.194794 8929.844727 219.137238 3570.250244 221.153427 29904.744141 225.162735 6382.750977 227.178589 5715.087402 229.158737 16295.425781 229.195023 12514.907227 232.796356 3912.293945 233.153854 4305.290527 235.168488 10296.575195 239.17981 5911.481934 243.173431 6895.849609 243.210388 12745.802734 247.169067 45626.46875 249.184891 10521.273438 257.18866 3359.370117 257.225708 5511.264648 261.184387 29369.818359 263.200317 4544.685059 275.200653 28501.632812 279.211853 4781.784668 280.230804 3173.949463 282.480835 3446.093262 301.214142 4738.075195 311.272064 10657.583984 315.230621 4326.388184 321.256866 18966.597656 339.267548 17342.236328 357.278229 187031.046875 472.30426 13468.25 490.315369 262994.65625 490.389313 6822.978027 508.325836 180554.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016341947 PEPMASS=522.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO7/c1-16(4-8-24(32)33)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(14-17(28)15-23(26)31)30-22(27(36)37)7-9-25(34)35/h16-23,26,30-31H,4-15H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=UEKGNKXQXAINHA-LSXVPSKYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341947 SCANS=280 53.92664 2104.150146 58.03759 4233.839355 63.069641 2138.411621 67.054817 5039.540527 81.070213 4366.224609 84.0448 11121.330078 92.550209 16572.689453 93.070198 6988.069336 95.085747 8636.844727 100.75354 2915.303955 102.055222 5445.359863 105.070229 7671.416016 107.085518 8858.608398 109.101357 10793.544922 118.031754 3076.075928 119.085587 8374.186523 121.100937 9572.90332 130.050003 16963.792969 131.015198 3065.899902 131.085464 6328.129883 133.101135 14927.167969 135.11644 12010.538086 145.101181 5952.621582 147.116699 12696.59375 148.042206 7067.878418 148.060059 38427.644531 149.132202 10628.584961 150.058197 7781.098145 159.116623 11229.825195 161.132156 10579.805664 169.101868 3723.142822 173.132996 4790.138184 175.147644 6436.002441 187.148209 4395.652344 201.16394 4229.297852 211.147781 5732.400879 213.164032 3301.621826 215.179565 6134.407227 221.154587 4364.646484 247.168671 9677.429688 261.185089 5532.949707 327.44165 2759.527344 350.129059 2915.116943 355.260193 5095.223145 357.278137 20217.658203 366.074707 2886.085693 426.71051 3005.860352 504.331543 52226.128906 522.340088 86086.90625 522.423096 2550.463867 END IONS BEGIN IONS TITLE=CCMSLIB00016341948 PEPMASS=521.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6/c1-16(4-9-25(34)35)19-5-6-20-26-21(11-13-29(19,20)3)28(2)12-10-18(14-17(28)15-23(26)32)31-22(27(36)37)7-8-24(30)33/h16-23,26,31-32H,4-15H2,1-3H3,(H2,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=NLNXYFWUVWLCOP-LSXVPSKYSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341948 SCANS=281 52.41526 2781.690918 53.22805 2513.969971 55.05489 2982.151611 57.92844 14508.373047 60.029331 2473.594482 67.054733 4329.919434 69.139763 2671.095459 81.070213 12066.44043 83.085869 3786.969238 84.040398 3962.525635 84.044937 49584.089844 84.081032 3463.742676 91.054604 4293.02832 92.55043 16139.609375 93.070602 5345.569824 95.085938 15441.447266 99.044632 3414.735107 101.059601 3696.140625 101.071114 5471.641602 102.054619 2940.104004 102.280899 2610.718506 105.069862 10834.133789 107.085648 14054.485352 109.101471 19154.294922 119.085823 17781.46875 119.251411 2621.867432 121.101547 13486.154297 123.117302 3158.501465 127.075127 3031.743164 130.04982 165459.84375 130.085922 4579.775879 131.084473 5361.635742 133.101379 14823.503906 135.116348 11585.098633 145.100845 5518.319336 147.076248 120145.3125 147.116821 17695.007812 148.823669 2726.395752 149.132263 14443.412109 155.084625 3556.986572 159.116013 8591.517578 161.132355 17903.402344 163.147049 8884.864258 173.131927 3401.791016 175.111115 2783.032227 175.147766 10096.557617 176.944824 2754.852295 183.115997 4245.741699 187.148087 5149.387207 187.969131 2978.424072 193.122437 4107.436035 201.163132 6043.39209 203.179352 4217.752441 211.148697 3586.640381 215.178986 8596.480469 217.351166 3027.883789 221.153122 6660.263184 247.168503 8679.317383 261.184143 7092.874512 264.523224 2711.522217 275.199585 3281.869141 357.278198 23919.306641 497.115784 2967.393311 503.344604 8224.762695 521.355347 232131.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016341949 PEPMASS=549.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-25(35)16-32-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(18(3)6-9-26(36)37)31(22,5)13-11-23(27)30/h17-24,27-28,32,34H,6-16H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,30+,31-/m1/s1 INCHIAUX=AMNQALHPXJPVDE-ZTNBEENQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341949 SCANS=282 55.055099 24528.539062 57.301861 2949.8396 59.041931 47089.203125 61.039749 4774.805176 61.043091 43036.839844 61.053249 3174.103271 64.393929 4142.483398 67.054993 37881.726562 69.070427 13377.914062 71.298714 3134.222656 71.338867 2803.673828 72.077362 9801.818359 72.081467 307056.78125 72.085663 9712.016602 78.503357 3552.31665 79.054848 27789.378906 81.066177 5771.401367 81.070503 88425.140625 83.04953 8921.932617 83.085968 35582.191406 85.064972 12472.435547 91.05481 29664.873047 92.553574 13363.545898 93.070374 73189.601562 95.049713 5551.628906 95.08593 122201.039062 97.065353 4740.398438 97.101387 5496.51416 99.044167 17022.861328 101.060097 21378.222656 105.070168 86791.078125 107.08577 137093.921875 109.06488 9561.609375 109.094307 7505.777832 109.101433 121607.710938 111.080597 4241.76709 117.070084 6408.586426 118.086372 455764.09375 119.085632 129943.835938 119.094307 4840.288574 121.101242 119542.046875 123.080437 11521.771484 123.117203 23271.779297 127.075684 9052.428711 129.102188 900722.6875 131.085587 29460.039062 133.101013 129543.921875 135.080521 12718.918945 135.116684 126377.523438 137.095795 7058.724609 143.085342 12506.489258 145.100967 60018.152344 147.080566 5608.849609 147.116577 150872.546875 147.128448 7316.510742 147.874084 4330.781738 149.096405 20478.515625 149.132339 107003.78125 153.090698 9756.071289 155.086548 5693.870605 155.535629 3860.151855 157.096985 141627.28125 159.116608 70364.710938 161.096619 7268.606445 161.132233 118235.554688 163.111542 12834.087891 163.14772 48086.410156 165.091034 4378.391602 167.106522 14235.682617 169.101028 22512.394531 171.116394 21984.822266 173.096237 6902.533691 173.132401 41397.390625 175.107483 963004.0 175.147873 51408.570312 177.12738 14362.337891 177.163651 12510.856445 179.106476 8558.927734 181.121933 16917.601562 183.116501 18711.453125 185.132568 22433.941406 187.111649 10431.876953 187.147751 44933.253906 189.126572 10629.094727 189.163315 22127.408203 191.106247 5135.626953 191.14415 5208.085938 193.122452 31627.175781 195.121307 5842.887207 195.137329 30022.800781 196.124344 7132.363281 197.131805 19245.074219 199.1483 20139.662109 201.127762 4612.992188 201.163605 48522.4375 203.142319 12569.679688 203.179428 14855.539062 205.158875 6630.918945 207.137726 20602.242188 209.152847 8707.09375 211.147797 49568.582031 213.163757 12776.817383 215.14415 5897.793945 215.178955 65891.570312 217.15918 5100.534668 217.195282 11721.326172 221.153915 46338.609375 223.170074 5428.42334 225.163452 20163.863281 229.158859 18908.982422 229.193481 20848.095703 231.175766 4465.416504 233.152405 9175.363281 235.168533 19750.996094 239.178146 8059.541016 241.193161 5382.638184 243.174484 12862.655273 243.210907 15945.44043 247.168747 57987.390625 249.184845 14607.182617 257.189697 5348.553711 257.225372 6386.056152 261.184448 42671.1875 263.200745 6243.151367 266.088013 4802.050293 275.200409 31606.023438 289.216248 9461.671875 301.216858 8405.333008 311.272125 11275.996094 313.215515 8259.871094 315.233948 5493.440918 321.258179 19273.773438 339.26828 8866.253906 345.739716 4491.050293 355.262848 14245.569336 357.232971 5822.086914 357.278137 148763.953125 386.304596 159993.796875 386.355011 7710.401367 404.317169 13363.599609 531.37854 862577.8125 549.389099 800716.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341950 PEPMASS=549.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-25(35)16-32-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(18(3)6-9-26(36)37)31(22,5)13-11-23(27)30/h17-24,27-28,32,34H,6-16H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,30+,31-/m1/s1 INCHIAUX=AMNQALHPXJPVDE-ZTNBEENQSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341950 SCANS=283 51.553188 2832.058594 53.039631 2566.154785 53.380161 2887.452393 53.925411 2554.526611 55.055119 18550.132812 55.05711 2724.438232 55.814072 3353.518799 59.04163 6174.616211 60.759949 2946.029541 61.039761 5595.433594 61.043129 49927.730469 61.735489 3337.301758 67.054993 29480.798828 68.543793 4290.133789 69.070442 7516.154785 70.065651 6309.628906 72.081467 322246.0 72.084923 5294.462891 72.085587 8814.068359 72.087379 5879.362305 79.055023 17747.832031 81.070473 70547.101562 83.049248 4285.081543 83.086273 23500.699219 84.949142 3499.647217 85.065201 14459.512695 91.054703 19112.550781 92.554382 9598.838867 93.070374 58305.367188 95.0494 4105.160156 95.085907 89981.421875 97.101372 6563.476562 99.044434 10353.689453 101.059937 9201.799805 105.064011 5748.022949 105.070267 72434.5625 105.077103 7249.253418 107.085777 93757.789062 109.064774 6453.219727 109.10144 97234.367188 111.092682 4454.039062 117.070351 5017.364746 118.086372 477821.875 119.08567 81027.703125 121.101257 79496.304688 123.080223 8495.796875 123.116638 18221.707031 125.202393 4128.831543 127.075027 8434.469727 129.102203 942192.5625 129.122208 4890.442871 131.085571 17071.962891 133.091293 5339.900391 133.101105 95305.851562 134.535309 3305.152344 135.0802 9117.939453 135.116714 89358.070312 137.095886 7938.13916 137.132248 5979.999512 139.076218 3959.494873 141.091278 4668.251953 143.085373 13068.297852 145.10083 47831.671875 147.116608 131024.351562 149.09613 14365.644531 149.132294 81639.046875 153.091202 11780.3125 155.085953 7124.574707 157.096893 141969.828125 159.116745 50526.265625 160.124634 4791.11084 161.09549 4605.896484 161.132233 90947.898438 163.111282 9795.576172 163.14801 36182.675781 167.106491 6867.939453 169.100586 17804.757812 171.116699 11880.206055 173.132553 28744.494141 175.107513 1142057.25 175.147675 37187.859375 177.089645 4381.005371 177.127213 9786.764648 177.163422 7809.751465 179.106934 6752.158691 181.122284 12433.205078 183.117004 15272.262695 185.132797 18709.138672 187.147964 28835.652344 189.126862 7524.148926 189.164337 17952.193359 193.122726 23197.697266 195.137756 12268.164062 197.13179 7090.903809 199.148026 14765.624023 201.129211 5468.509277 201.163437 49233.171875 203.14267 10218.867188 203.179291 12744.536133 207.137177 17394.580078 209.151443 4207.927246 211.147644 34200.226562 213.163681 11826.788086 215.143707 7097.906738 215.179092 52632.984375 217.194504 8363.930664 221.153168 33970.578125 223.168808 6650.831543 225.164124 21212.517578 227.177612 5585.030762 229.158432 12408.410156 229.19455 18567.335938 231.208664 4801.76123 233.153229 7033.199219 235.168854 20719.605469 239.17952 10886.368164 243.173721 10306.996094 243.210983 11462.383789 247.169113 46137.699219 249.184799 14817.576172 257.189209 5865.753906 261.184174 47239.425781 272.628601 3852.090576 275.200226 25517.113281 301.216309 5068.61084 311.273102 15039.486328 321.256714 20222.53125 339.268524 15420.487305 355.261078 10106.435547 357.277985 156912.375 386.306366 27366.841797 404.31546 50462.785156 531.297791 6713.994141 531.379333 155066.203125 549.389282 940985.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341951 PEPMASS=530.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47N3O5/c1-17(4-7-26(35)36)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-19(12-18(29)13-25(27)34)33-24(28(37)38)14-20-15-31-16-32-20/h15-19,21-25,27,33-34H,4-14H2,1-3H3,(H,31,32)(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=CTIWBNANFPIHCK-RDDPCOBGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341951 SCANS=284 53.17107 2331.180176 58.421299 2570.026611 58.928558 10228.305664 61.451618 2402.395996 71.113281 2718.461426 77.142326 2880.681641 78.074387 2517.824951 81.070541 5125.409668 83.060806 6061.431641 83.086021 4036.362305 92.552048 24717.214844 93.044487 2815.942383 93.070168 5709.65332 93.756187 2968.940186 95.060722 9825.701172 95.08606 5081.128418 105.070038 7133.103516 107.085251 5596.13916 109.101448 6160.59082 110.063927 4172.324219 110.07151 106358.585938 112.087433 4742.672852 119.085716 9078.419922 121.10125 5049.589844 124.648338 3001.942139 131.085312 3154.795654 133.100906 6517.062012 135.117126 5489.562988 135.309753 2702.087158 145.101654 3170.643066 147.117188 6250.596191 149.132599 5406.838379 156.07663 118533.414062 159.117233 3791.353027 161.133026 5198.062988 173.132187 3851.157715 175.148972 3433.598389 193.121902 3664.817627 247.170563 3484.390137 263.689697 2920.992188 357.276489 3219.282227 360.931152 3250.349609 466.343842 9910.740234 484.352875 9948.261719 492.669189 3411.337646 512.346619 24924.171875 530.238586 4047.741699 530.358093 206022.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016341952 PEPMASS=530.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47N3O5/c1-17(4-7-26(35)36)21-5-6-22-27-23(9-11-30(21,22)3)29(2)10-8-19(12-18(29)13-25(27)34)33-24(28(37)38)14-20-15-31-16-32-20/h15-19,21-25,27,33-34H,4-14H2,1-3H3,(H,31,32)(H,35,36)(H,37,38)/t17-,18+,19?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=CTIWBNANFPIHCK-RDDPCOBGSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341952 SCANS=285 55.05508 37808.929688 58.925468 45203.472656 58.928589 349972.46875 60.54565 21088.744141 67.055023 126342.9375 69.070549 29423.0 79.054787 65033.253906 81.045311 36827.890625 81.070389 259750.484375 82.053192 48503.273438 83.060913 330192.25 83.086143 66121.265625 85.06546 33665.78125 91.054703 61951.996094 92.551193 200203.84375 93.045174 202744.703125 93.070473 223066.96875 95.060783 346828.0625 95.085983 349772.3125 99.044296 41577.523438 100.772179 26576.712891 101.060051 34806.46875 105.070084 285161.71875 107.085823 349487.875 109.064743 28096.757812 109.101486 372696.8125 110.071533 6910696.5 112.087303 144466.53125 117.070236 34010.855469 119.085663 384893.9375 121.10125 308604.90625 123.117088 70177.015625 131.085678 102989.476562 133.10112 331803.90625 135.116806 313483.40625 137.095535 30112.5625 143.084869 38826.808594 145.10083 158308.140625 147.116592 504262.0 149.096176 30156.402344 149.132278 213177.546875 150.945145 28281.958984 153.09137 39927.402344 155.08519 29618.464844 156.07663 6600191.5 157.101334 77401.171875 159.116623 209503.875 161.132202 332338.4375 163.147934 136446.015625 167.10672 48696.789062 169.101074 42305.804688 171.116791 41693.453125 173.13205 113794.96875 175.111359 57019.664062 175.148285 165642.375 177.127472 54617.800781 181.122986 28424.572266 183.117157 67376.820312 185.13324 59616.945312 187.147751 128890.765625 189.163742 49025.363281 193.122131 57010.484375 193.975128 22298.431641 195.138367 57793.023438 199.148788 30861.980469 201.163513 179443.28125 203.142609 57361.058594 203.179794 46921.007812 207.138351 54677.539062 211.147202 128164.9375 215.143707 28037.664062 215.178848 168437.375 217.194656 61369.003906 221.153122 81740.0 223.168686 24780.414062 225.163528 92439.226562 229.158691 64277.304688 229.195999 43173.078125 235.169144 58832.382812 243.174179 44867.429688 243.210281 31941.652344 247.169327 116173.382812 249.184799 46112.949219 261.18512 125719.101562 275.200134 38664.945312 311.272491 59172.390625 313.085114 24405.361328 321.256744 56016.871094 357.277496 225244.84375 468.354462 55791.023438 484.352844 350811.40625 486.363251 50070.433594 512.346741 94818.0 530.358276 6695481.5 558.077881 26464.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016341953 PEPMASS=492.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO4S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22-10-13-34-26(22)33/h16-23,25,29-30H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=FZACMQHMEZMALZ-DFEKLDILSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341953 SCANS=286 52.7001 273550.96875 54.70116 40098.035156 55.055092 184870.46875 56.050289 147699.328125 57.761829 24669.609375 67.054993 415640.21875 69.070312 117231.78125 70.588226 28901.697266 71.049568 31724.019531 72.066132 28052.240234 73.430923 31938.337891 77.039001 35800.601562 79.054787 249501.78125 81.070457 1078154.375 83.049438 41647.542969 83.081863 32349.603516 83.086128 314309.46875 85.065193 124445.179688 90.037712 1677060.5 91.054604 278004.875 92.553864 119840.796875 93.064468 32994.019531 93.070351 878954.3125 95.085922 1258039.125 95.410583 26033.892578 97.06472 39929.847656 99.044388 145256.8125 100.021713 27185.988281 101.060204 200432.265625 103.10817 25594.939453 105.070183 897454.625 107.085793 1394596.75 109.064758 129452.171875 109.101463 1231779.625 111.080711 34463.632812 116.070686 42243.605469 117.069931 50634.40625 118.032257 3120398.75 118.039642 29919.703125 119.085663 1263252.125 121.065239 34071.75 121.10128 1025379.5625 121.110138 37117.375 123.079918 81727.78125 123.116821 293235.6875 127.075371 117820.507812 131.08548 311336.9375 133.101105 1193905.875 135.0802 105215.570312 135.106308 28988.736328 135.116699 1227719.5 137.095749 76511.820312 137.132385 102107.148438 139.075165 40119.9375 141.090668 43595.703125 143.085114 117688.695312 145.100983 650556.0 146.107269 40320.316406 147.080307 67237.445312 147.116638 1518599.0 147.128448 68763.890625 149.096375 168979.375 149.13237 1096568.75 151.111588 48761.125 153.090897 204093.109375 155.084839 66564.601562 157.100647 184175.40625 159.104919 49590.351562 159.116653 632781.25 160.125595 37052.9375 161.095642 130206.84375 161.118622 61421.835938 161.132187 1261294.375 161.14296 20090.054688 163.111252 131882.375 163.147812 736198.625 165.090805 69179.859375 165.127533 49118.46875 167.106796 220874.546875 169.100677 194731.375 171.116562 188197.234375 173.095367 43864.109375 173.132339 357370.25 175.111511 179661.859375 175.147812 659167.0 177.127441 210503.1875 177.163208 190734.8125 179.106277 86355.765625 181.122101 225846.078125 183.116623 181056.53125 185.132126 250333.453125 187.111176 104299.945312 187.147797 434685.8125 189.127151 130529.390625 189.163544 348013.25 191.106308 70290.90625 191.142349 49416.042969 192.943756 33719.15625 193.122131 318252.875 195.137558 471090.8125 196.123886 82700.507812 197.132355 133842.09375 199.148407 198208.546875 201.126556 53260.542969 201.163437 646202.8125 203.142334 119187.28125 203.179367 236757.0 205.157944 78907.8125 207.137512 314421.28125 209.133514 37389.582031 209.15358 84958.796875 210.139191 50459.628906 211.147888 511432.9375 213.163116 139564.828125 215.145767 60532.929688 215.179001 947440.3125 217.159439 60105.617188 217.194565 199414.0625 221.152969 615121.9375 223.168442 66805.335938 225.163315 258501.671875 227.179291 48976.488281 229.158585 264487.25 229.194595 318007.8125 231.173538 48542.6875 233.152802 112059.382812 235.169037 313456.15625 239.179077 107038.203125 241.194778 71857.328125 243.1745 96377.046875 243.210709 318812.09375 247.168854 905865.25 247.193359 59325.613281 249.184479 270439.21875 257.188965 64323.308594 257.225128 92571.664062 261.18454 654738.25 263.200531 123866.421875 275.200043 581391.0 289.216095 77525.289062 295.240692 33193.796875 297.222443 49583.132812 297.257782 35775.820312 301.216614 112565.570312 311.272949 247196.390625 315.233398 76467.664062 321.257355 363099.40625 339.267822 372242.6875 355.263 52417.402344 357.278107 5066105.5 393.128967 31245.734375 446.30777 361931.3125 464.320648 43394.550781 474.302765 5072818.5 492.30722 819249.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016341954 PEPMASS=492.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO4S/c1-16(4-7-24(31)32)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(14-17(27)15-23(25)30)29-22-10-13-34-26(22)33/h16-23,25,29-30H,4-15H2,1-3H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=FZACMQHMEZMALZ-DFEKLDILSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341954 SCANS=287 52.185989 2432.877686 54.698761 3001.679932 54.701241 6284.939453 55.054989 9587.849609 56.050179 13877.87207 67.054993 25729.568359 69.070488 9966.238281 71.98275 2875.664307 73.01107 3153.247314 79.054932 14391.158203 81.066078 4982.040039 81.07048 60418.828125 83.049713 4588.008789 83.085983 23547.521484 85.065353 10310.820312 86.015327 3552.716797 90.031982 4198.192871 90.037697 162168.5625 90.041931 2157.54248 91.054733 19589.394531 92.550209 13216.28418 93.070343 48010.734375 95.08596 75193.476562 97.065193 3656.827148 99.044197 10110.782227 101.060013 15243.099609 105.070213 54988.679688 107.085747 78555.703125 108.380943 2805.388184 109.06485 8490.663086 109.10144 85296.8125 117.070183 7256.410156 118.032227 208688.4375 119.08564 73316.945312 121.092468 2076.549805 121.101173 71799.382812 123.080704 8006.064453 123.116699 12934.577148 127.07518 9120.84082 131.085739 19395.632812 133.101059 77748.15625 135.080383 10457.424805 135.116776 74418.453125 137.096039 7008.176758 137.131226 2872.129639 143.08577 10045.532227 145.100937 39108.945312 147.116577 110376.507812 149.095551 7150.768555 149.132263 59905.765625 153.091476 7322.536133 155.085312 6188.619141 157.101212 7366.741211 159.11673 39173.796875 161.096832 3836.731689 161.132278 77904.632812 161.145126 5821.041016 163.111725 5760.092285 163.147949 39079.707031 165.090668 4832.790039 167.106384 5744.620117 169.101028 10282.530273 171.117157 9998.998047 173.132431 29899.423828 175.111954 8374.522461 175.147888 39791.949219 177.127304 12308.5 177.164078 6512.525391 178.941193 3108.809082 180.722488 3188.391846 181.098923 3169.314453 181.122147 10712.222656 183.116943 10312.90332 185.132645 13554.414062 187.111954 4879.883789 187.147598 31501.806641 189.128036 5835.623047 189.163727 22367.816406 191.106796 6228.515625 193.121796 24161.189453 195.138184 16314.938477 196.124023 4400.157227 197.13208 6300.273438 199.14798 8116.037109 201.163528 51787.652344 203.143219 11321.504883 203.178741 14323.581055 207.137589 17349.660156 209.152878 6634.453613 211.147858 37201.832031 213.163406 7352.434082 215.145782 4053.553223 215.179016 57189.847656 216.175156 5210.456543 217.160828 3838.562256 217.194794 14700.8125 219.137909 4625.274414 221.153671 29367.806641 223.167252 6641.192383 225.16301 19927.826172 229.1586 18368.595703 229.194305 19231.277344 233.154388 6502.744629 235.168915 18197.705078 239.178513 7590.834961 241.193665 4346.724609 243.174454 9626.922852 243.209747 14466.212891 247.168777 52414.789062 248.162735 3336.687012 249.184692 14057.40918 257.19046 4725.335449 257.226257 9528.880859 261.140625 3559.996094 261.184143 46857.222656 265.194366 5572.290527 275.200043 29516.376953 289.214661 3914.432861 311.27243 26850.941406 318.279205 3989.537354 321.256622 28639.158203 324.922974 3468.635254 339.268616 35595.300781 342.098633 3343.607666 352.483124 3222.164551 357.278046 288621.46875 368.466431 3388.906494 474.304474 27107.599609 492.313446 132790.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016341955 PEPMASS=506.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-20-11-13-29(4)19(15-20)16-24(32)26-22-9-8-21(18(3)7-10-25(33)34)30(22,5)14-12-23(26)29/h17-24,26-27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18+,19-,20?,21+,22-,23-,24+,26-,27-,29-,30+/m0/s1 INCHIAUX=RIPDPZLRDPFQOJ-YGLMGDIMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341955 SCANS=288 55.054932 2482.381592 56.26469 18130.765625 59.570229 2319.684326 62.76252 2578.104736 64.696419 2422.30542 64.721069 2526.783936 67.054848 10892.338867 69.070473 8396.876953 79.054619 11372.999023 81.07048 28831.853516 83.049667 3462.861328 83.086098 11057.897461 85.06485 3252.996582 86.091682 6107.283691 86.096916 131774.65625 90.924477 2884.905518 91.054604 9646.702148 92.550613 14046.924805 93.070282 26317.439453 95.086014 32956.777344 97.065193 3994.761963 97.101212 3624.609375 101.059883 5981.907227 105.070084 25575.675781 105.936539 3831.086914 107.085762 40006.722656 109.10154 36934.375 119.085518 32304.638672 121.101089 37444.59375 122.030197 3065.681152 123.080597 3637.243408 123.116829 8578.623047 127.07489 5125.063477 131.085327 4595.921387 132.101791 189199.375 133.101135 37657.738281 135.080505 5399.891602 135.11673 41772.136719 145.100952 17771.597656 147.116638 59688.332031 149.095947 6483.177734 149.132401 38681.386719 153.090958 3415.796387 157.101059 5741.066406 159.116409 26016.792969 161.132217 40817.90625 163.111786 5095.234375 163.147949 22525.597656 167.106796 3810.052734 169.100647 8184.858398 171.116577 4952.92334 173.132446 13412.264648 175.111313 4187.32373 175.147766 20044.132812 177.128326 3984.755859 177.164017 7237.885254 179.105942 4448.149414 181.121841 8186.235352 183.117233 7708.839355 185.132324 8074.197754 187.1474 14728.845703 189.16391 10309.860352 193.121765 14110.239258 195.13765 9883.124023 197.130936 4435.87793 199.147964 4477.104492 201.163589 22439.160156 203.143982 5741.509277 203.179276 8370.0625 207.138092 11042.359375 210.14093 3142.149902 211.147659 16150.416992 215.178574 30295.832031 217.19455 6375.407227 221.153671 14641.855469 225.164017 10697.445312 229.158295 12185.22168 229.194839 7120.105957 232.539154 2907.975342 233.153839 4224.071289 235.169205 11452.157227 243.174042 6536.494141 243.210342 7365.681641 247.169006 30493.976562 249.184906 4442.614258 257.22818 2965.552246 261.183929 27977.152344 275.201202 11581.322266 311.273193 9637.588867 321.256592 11854.556641 339.266998 11649.982422 357.278381 119366.671875 484.69693 3436.342285 488.37323 10551.181641 506.383148 358993.71875 510.293274 3951.756104 END IONS BEGIN IONS TITLE=CCMSLIB00016341956 PEPMASS=506.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-20-11-13-29(4)19(15-20)16-24(32)26-22-9-8-21(18(3)7-10-25(33)34)30(22,5)14-12-23(26)29/h17-24,26-27,31-32H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18+,19-,20?,21+,22-,23-,24+,26-,27-,29-,30+/m0/s1 INCHIAUX=RIPDPZLRDPFQOJ-YGLMGDIMSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341956 SCANS=289 52.311298 2425.782227 54.263561 11761.597656 55.054951 9618.227539 56.261761 6129.064453 56.264729 22386.21875 67.055077 18226.857422 69.070633 15949.253906 69.129753 2905.584961 78.155777 2723.604004 79.054703 10476.206055 81.07045 51610.816406 83.086014 15396.84082 85.065582 6062.28418 85.342567 2537.749268 86.09697 147309.671875 91.054611 8468.742188 92.552299 22259.601562 93.070282 36731.589844 93.656403 2851.804199 95.085953 53668.414062 99.044273 6915.902832 101.059883 12418.929688 105.070152 42582.972656 107.085838 57073.46875 109.065239 5517.661133 109.101471 63063.648438 119.085663 50227.949219 121.101334 52542.777344 122.443489 3016.994141 123.080528 6187.776855 123.116737 10021.550781 127.075722 4033.631592 131.08551 12465.355469 132.093964 5041.800781 132.101837 236250.625 133.101059 70603.5 135.116653 52875.042969 143.085236 6782.625488 145.100677 24180.693359 147.11673 77905.25 149.096588 4497.671387 149.132507 51064.148438 153.091263 3852.222412 157.101151 8140.245117 159.116699 36052.960938 161.096329 4023.64502 161.132278 57598.890625 163.148041 29357.515625 165.090897 4611.144531 167.106873 6895.452148 169.101135 15298.162109 173.132217 16362.056641 175.111725 10215.013672 175.148148 27899.923828 177.126602 6674.770996 177.163437 5882.125 179.10675 5926.057129 181.122131 8674.107422 183.116959 5948.131348 185.132263 9668.570312 187.147781 21878.851562 189.125656 3641.993652 189.164047 13201.951172 193.122131 16012.928711 195.138168 18886.814453 196.124863 4310.253906 197.132706 5412.183594 199.148056 7125.961426 201.163422 33963.28125 203.142578 7388.677734 203.179718 9546.84082 207.138199 13681.075195 209.152878 4017.521484 211.147827 24862.830078 213.164612 3725.487549 215.179214 36746.71875 217.195053 7817.594727 221.153488 20584.386719 225.163437 9468.459961 229.1586 9921.612305 229.195084 9726.331055 233.153336 4075.314941 235.169083 9456.180664 239.178772 3949.031006 243.211746 10599.764648 247.169067 29195.591797 249.185196 8959.931641 261.184753 26376.427734 275.199768 20010.236328 289.216125 4413.182129 290.746643 3979.091797 301.215942 4901.384277 311.273804 12734.728516 321.258209 12165.547852 339.267975 13594.621094 357.278076 112940.945312 442.367401 24970.384766 460.376556 10524.310547 488.372742 235350.34375 506.383484 427932.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016341957 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=QOGCGPWSVPXUGE-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341957 SCANS=290 53.429329 2454.981201 55.054981 3558.651611 55.931278 5089.697754 57.93259 38890.121094 67.054871 8620.46582 79.054993 4159.327637 81.070381 23010.271484 83.086273 5018.430664 84.076271 4846.498047 84.081367 100255.59375 85.065132 5113.395996 88.030823 3238.752686 90.866119 2671.026611 92.551613 19724.740234 93.070518 15243.995117 95.085968 21716.503906 99.044342 4209.502441 101.060028 4985.428711 103.054321 5222.040039 105.070236 16145.605469 107.085907 22575.671875 109.101402 25896.699219 119.085442 19292.617188 121.101349 20171.994141 129.10202 8012.716309 130.078568 2648.164551 130.086243 135670.5 131.049011 15238.109375 131.08548 3968.140625 133.101181 27958.253906 135.116653 24787.792969 145.101517 9963.12793 147.113007 63101.242188 149.095749 4478.351074 149.132828 19236.072266 157.101562 5173.858887 159.116913 15322.520508 161.132278 27594.595703 163.07515 6408.800781 163.148102 11928.754883 167.846375 2920.578613 169.101105 4897.683105 173.133118 7959.146973 175.148514 9441.276367 181.122421 5347.322266 185.132706 5231.383301 187.148453 8806.693359 193.123016 4925.477051 195.138565 7523.317871 197.129272 4103.885742 201.164154 6270.554688 203.144226 5120.673828 203.178406 4046.301025 207.137604 8245.547852 209.1297 4343.873535 211.147354 11490.849609 215.179703 12757.751953 217.195557 5908.098145 221.153854 8458.382812 225.163605 5498.181152 229.158707 3689.084961 229.195633 5149.553223 233.153885 3794.137695 239.177841 4184.046387 247.169449 13242.585938 249.185379 3621.970947 261.184998 11220.630859 268.618378 3328.347168 275.201111 6497.013184 339.268433 3935.453857 357.27713 29143.193359 374.306183 11231.96582 458.362152 8327.258789 476.377411 4975.958008 503.323822 3067.439697 503.383636 112530.1875 504.371002 4030.207031 521.394348 745926.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341958 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-15-5-4-6-24(31)28(36)37/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=QOGCGPWSVPXUGE-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341958 SCANS=291 53.039429 3765.581299 54.44017 2677.839355 55.054878 8925.824219 56.05027 2767.116455 57.92942 6512.355957 57.932598 56505.847656 65.951813 2953.856689 67.055008 16308.728516 69.070534 7345.566406 75.325539 2828.65332 77.979736 3080.493164 79.054611 12302.03418 80.688652 3134.233643 81.070473 46261.527344 83.086143 10808.4375 84.081337 304508.34375 84.085693 3183.547852 84.086731 3484.299561 85.065323 9292.435547 91.05481 12157.490234 92.547897 5606.392578 92.554207 15927.148438 93.070297 39186.339844 95.080292 5544.955566 95.08596 63059.753906 99.044037 5697.037598 101.060051 10068.811523 101.107491 3394.087646 102.091637 5044.878906 105.07016 39256.664062 107.085838 57406.789062 109.065208 4936.232422 109.101517 60230.578125 112.07605 3025.547363 116.707893 3800.44458 119.085609 54184.386719 121.101311 50692.636719 123.080353 8446.137695 123.116707 12854.165039 127.075623 4913.595215 129.10228 20578.095703 130.086212 326575.71875 130.345917 4560.588867 131.085663 14271.916016 133.10112 50430.78125 135.080887 3638.756104 135.116638 63091.417969 137.132919 3345.661865 139.07518 3408.189209 145.100937 29559.009766 147.112656 216490.90625 149.096649 4646.849121 149.132263 48639.78125 151.111343 3565.47168 153.090988 8176.557617 157.100632 9299.568359 159.116882 27637.064453 161.132385 50368.777344 163.111435 5247.265625 163.147812 26832.28125 167.106613 7531.382324 169.101242 7540.222656 171.11673 5357.510254 173.131638 17761.869141 175.111969 7435.355957 175.148422 27587.255859 177.127014 6688.788086 177.162918 7813.54834 179.107239 4849.166504 181.122177 9754.255859 183.11644 8436.037109 185.132553 9674.426758 187.111603 5028.185547 187.147995 25545.535156 189.127548 6751.904297 189.163879 9173.713867 193.122162 13041.777344 195.138092 13148.413086 197.13208 4434.658691 199.147354 9001.098633 201.163757 37863.601562 203.142258 6990.902832 203.180115 6961.786621 207.138168 16842.509766 211.147568 26617.925781 213.163559 6015.151367 215.144516 3542.59668 215.179382 36673.863281 217.194595 10740.947266 221.153351 22859.769531 223.169037 3698.834717 225.162918 17283.529297 229.158615 11265.688477 229.195816 9829.482422 233.153214 5106.147949 235.169479 14098.439453 239.177979 5967.921875 243.17366 7148.244629 243.210037 7930.844727 247.168915 35197.144531 249.184372 7993.87793 255.209717 3373.379639 261.184021 31587.574219 275.199463 16991.041016 301.21637 5373.711426 311.270477 7308.720703 321.25824 11576.979492 339.268524 10409.148438 357.278259 76742.851562 370.40567 3501.637695 476.374695 8062.35791 503.383789 36211.460938 521.394287 1064232.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341959 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=VFXZYJRVMBUATI-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341959 SCANS=292 53.429329 2454.981201 55.054981 3558.651611 55.931278 5089.697754 57.93259 38890.121094 67.054871 8620.46582 79.054993 4159.327637 81.070381 23010.271484 83.086273 5018.430664 84.076271 4846.498047 84.081367 100255.59375 85.065132 5113.395996 88.030823 3238.752686 90.866119 2671.026611 92.551613 19724.740234 93.070518 15243.995117 95.085968 21716.503906 99.044342 4209.502441 101.060028 4985.428711 103.054321 5222.040039 105.070236 16145.605469 107.085907 22575.671875 109.101402 25896.699219 119.085442 19292.617188 121.101349 20171.994141 129.10202 8012.716309 130.078568 2648.164551 130.086243 135670.5 131.049011 15238.109375 131.08548 3968.140625 133.101181 27958.253906 135.116653 24787.792969 145.101517 9963.12793 147.113007 63101.242188 149.095749 4478.351074 149.132828 19236.072266 157.101562 5173.858887 159.116913 15322.520508 161.132278 27594.595703 163.07515 6408.800781 163.148102 11928.754883 167.846375 2920.578613 169.101105 4897.683105 173.133118 7959.146973 175.148514 9441.276367 181.122421 5347.322266 185.132706 5231.383301 187.148453 8806.693359 193.123016 4925.477051 195.138565 7523.317871 197.129272 4103.885742 201.164154 6270.554688 203.144226 5120.673828 203.178406 4046.301025 207.137604 8245.547852 209.1297 4343.873535 211.147354 11490.849609 215.179703 12757.751953 217.195557 5908.098145 221.153854 8458.382812 225.163605 5498.181152 229.158707 3689.084961 229.195633 5149.553223 233.153885 3794.137695 239.177841 4184.046387 247.169449 13242.585938 249.185379 3621.970947 261.184998 11220.630859 268.618378 3328.347168 275.201111 6497.013184 339.268433 3935.453857 357.27713 29143.193359 374.306183 11231.96582 458.362152 8327.258789 476.377411 4975.958008 503.323822 3067.439697 503.383636 112530.1875 504.371002 4030.207031 521.394348 745926.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341960 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-26(34)35)21-8-9-22-27-23(12-14-30(21,22)3)29(2)13-11-20(16-19(29)17-25(27)33)32-24(28(36)37)6-4-5-15-31/h18-25,27,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19+,20?,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1 INCHIAUX=VFXZYJRVMBUATI-KIQQKNDJSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341960 SCANS=293 53.039429 3765.581299 54.44017 2677.839355 55.054878 8925.824219 56.05027 2767.116455 57.92942 6512.355957 57.932598 56505.847656 65.951813 2953.856689 67.055008 16308.728516 69.070534 7345.566406 75.325539 2828.65332 77.979736 3080.493164 79.054611 12302.03418 80.688652 3134.233643 81.070473 46261.527344 83.086143 10808.4375 84.081337 304508.34375 84.085693 3183.547852 84.086731 3484.299561 85.065323 9292.435547 91.05481 12157.490234 92.547897 5606.392578 92.554207 15927.148438 93.070297 39186.339844 95.080292 5544.955566 95.08596 63059.753906 99.044037 5697.037598 101.060051 10068.811523 101.107491 3394.087646 102.091637 5044.878906 105.07016 39256.664062 107.085838 57406.789062 109.065208 4936.232422 109.101517 60230.578125 112.07605 3025.547363 116.707893 3800.44458 119.085609 54184.386719 121.101311 50692.636719 123.080353 8446.137695 123.116707 12854.165039 127.075623 4913.595215 129.10228 20578.095703 130.086212 326575.71875 130.345917 4560.588867 131.085663 14271.916016 133.10112 50430.78125 135.080887 3638.756104 135.116638 63091.417969 137.132919 3345.661865 139.07518 3408.189209 145.100937 29559.009766 147.112656 216490.90625 149.096649 4646.849121 149.132263 48639.78125 151.111343 3565.47168 153.090988 8176.557617 157.100632 9299.568359 159.116882 27637.064453 161.132385 50368.777344 163.111435 5247.265625 163.147812 26832.28125 167.106613 7531.382324 169.101242 7540.222656 171.11673 5357.510254 173.131638 17761.869141 175.111969 7435.355957 175.148422 27587.255859 177.127014 6688.788086 177.162918 7813.54834 179.107239 4849.166504 181.122177 9754.255859 183.11644 8436.037109 185.132553 9674.426758 187.111603 5028.185547 187.147995 25545.535156 189.127548 6751.904297 189.163879 9173.713867 193.122162 13041.777344 195.138092 13148.413086 197.13208 4434.658691 199.147354 9001.098633 201.163757 37863.601562 203.142258 6990.902832 203.180115 6961.786621 207.138168 16842.509766 211.147568 26617.925781 213.163559 6015.151367 215.144516 3542.59668 215.179382 36673.863281 217.194595 10740.947266 221.153351 22859.769531 223.169037 3698.834717 225.162918 17283.529297 229.158615 11265.688477 229.195816 9829.482422 233.153214 5106.147949 235.169479 14098.439453 239.177979 5967.921875 243.17366 7148.244629 243.210037 7930.844727 247.168915 35197.144531 249.184372 7993.87793 255.209717 3373.379639 261.184021 31587.574219 275.199463 16991.041016 301.21637 5373.711426 311.270477 7308.720703 321.25824 11576.979492 339.268524 10409.148438 357.278259 76742.851562 370.40567 3501.637695 476.374695 8062.35791 503.383789 36211.460938 521.394287 1064232.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341961 PEPMASS=524.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO5S/c1-17(5-8-25(32)33)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(15-18(28)16-24(26)31)30-23(27(34)35)11-14-36-4/h17-24,26,30-31H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=ALPYATKKAAGVRX-MCKGQXLISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341961 SCANS=294 51.024109 4015.092285 51.94397 4063.409424 53.039478 8683.040039 53.915051 4109.041016 55.018669 5897.105957 55.052601 5050.559082 55.055069 73020.84375 56.047539 5143.26709 56.050331 149176.859375 56.258801 3788.116699 57.070549 7297.453125 58.256771 10392.341797 58.259899 83652.414062 59.04987 4636.696289 61.679161 4445.02002 63.256241 3840.491943 65.039368 5892.644531 67.051376 9243.776367 67.054962 202109.265625 68.785683 3820.831787 69.070587 61671.199219 71.049789 4706.175781 73.011337 46656.40625 74.768112 3890.854736 77.039177 10341.28418 79.054832 151535.875 80.926888 3698.405762 81.070457 488060.53125 81.074364 8891.982422 83.049606 26262.539062 83.08609 144836.859375 85.065369 64286.847656 88.03952 4889.867676 89.704041 4737.259277 90.025932 10675.433594 90.037682 1539786.5 90.04184 28656.824219 91.054619 150839.078125 92.551453 25423.644531 93.07032 408681.125 93.074799 6998.620605 95.049492 18814.730469 95.079613 11957.571289 95.08593 563711.0625 97.065193 18068.025391 97.101479 30491.097656 99.044472 70022.195312 99.080421 7410.432129 100.012207 6191.22168 100.021881 428830.78125 100.026978 8865.875 101.059982 81385.328125 103.054108 6931.390137 105.070168 464108.40625 105.075653 8603.410156 106.135963 4115.166504 107.085762 564082.375 107.355919 4263.703613 109.06485 38426.246094 109.101418 585938.125 109.235573 4589.381348 111.080467 13094.454102 111.117027 5036.870117 114.30732 4404.643555 115.075523 7353.82959 116.070953 11813.234375 117.070023 46177.941406 118.032242 438114.34375 119.085632 614840.1875 121.064911 22385.015625 121.101242 533865.6875 123.080383 52104.972656 123.108261 8721.636719 123.116821 103319.789062 125.059486 7504.692871 125.095863 6508.437012 127.07518 45198.789062 128.061279 4905.499512 128.434113 5726.137695 129.069809 20697.130859 130.078018 6577.497559 131.085526 170932.25 132.047699 466362.875 132.055145 10654.813477 133.031372 13816.254883 133.06514 10355.209961 133.101074 596059.1875 135.080505 37037.769531 135.116699 507844.96875 137.096298 24966.613281 137.132416 30334.835938 139.075165 16122.96875 141.069672 10080.007812 141.090759 19582.277344 142.077515 11304.130859 143.085632 64205.242188 144.093201 11045.700195 145.101013 311753.3125 145.112839 6203.206543 146.108414 11957.603516 147.08046 34287.046875 147.116608 759517.0 149.095871 59217.015625 149.132324 402459.1875 150.033325 11633.801758 150.058151 1748320.625 151.075256 7700.200684 151.111542 15083.19043 153.090607 42586.550781 155.085083 36670.492188 155.105759 5699.986328 156.09343 8474.256836 157.100922 74683.625 158.109497 8822.183594 159.080688 8729.611328 159.116638 300019.75 160.124298 14043.886719 161.096344 28987.691406 161.132233 489658.75 163.111511 47109.875 163.147873 233835.390625 163.161789 9786.112305 165.090622 25993.185547 165.12767 12203.936523 167.084732 5736.999023 167.106476 57181.832031 168.092545 4984.744141 169.100922 103613.21875 170.109131 10571.075195 171.116684 64842.597656 172.124252 6564.483887 173.097015 25509.539062 173.132233 178010.765625 175.111603 72177.929688 175.147919 196912.375 177.091003 12678.271484 177.127365 65159.574219 177.163284 43550.367188 179.106354 35981.199219 181.100327 7755.041992 181.12204 63083.488281 182.109314 5668.482422 183.116714 100281.34375 185.132294 105503.773438 186.581329 5118.273438 187.112503 21363.560547 187.147949 192510.078125 187.160995 3558.092529 189.127914 40725.761719 189.163422 96971.765625 191.106308 18871.316406 191.143158 15207.083984 191.178589 5942.983398 193.122131 139284.015625 195.117096 15308.233398 195.137543 99385.898438 196.12442 44945.789062 197.132034 61850.894531 199.14772 62634.941406 200.156067 6467.353027 201.128937 21065.580078 201.163467 278696.96875 203.142975 60509.59375 203.179199 66363.375 205.12233 18721.962891 205.158661 14489.931641 207.137573 97047.4375 209.131897 17373.476562 209.153244 32948.222656 210.139847 20516.90625 211.147858 197958.21875 213.163574 37676.308594 215.143433 25996.869141 215.179092 306402.96875 217.158539 26836.121094 217.194397 70063.554688 219.138611 11753.672852 219.173752 8159.254883 221.153259 119044.367188 223.168762 24902.337891 225.163467 120381.257812 225.18074 2816.348877 227.179031 20418.193359 229.15863 91106.898438 229.194275 85738.984375 231.174973 13000.926758 231.209122 8287.351562 233.153015 40291.164062 235.168915 82016.28125 237.163177 9059.874023 239.179184 39153.917969 241.194138 15519.84668 243.173904 46679.71875 243.209869 52840.152344 247.1689 234293.28125 249.184784 55010.144531 251.179596 9023.583008 255.20993 15670.084961 256.216125 5914.538574 257.19104 21260.119141 257.225525 32366.929688 261.184448 222473.40625 261.212402 9713.289062 263.200195 7179.876465 265.195007 11135.496094 269.225189 6028.682617 275.200043 118601.382812 279.208862 5287.354492 283.205444 7312.645508 287.20047 6872.649902 289.216919 15567.616211 297.221375 8855.240234 297.2547 5661.59375 301.21582 20467.060547 311.238892 6610.849609 311.272247 75228.390625 315.230469 16060.744141 321.256958 86149.617188 339.267487 87937.921875 357.278137 661680.25 359.927399 5074.688965 471.335968 5190.195312 506.331635 38899.976562 524.339722 1606033.0 524.400635 22126.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016341962 PEPMASS=524.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO5S/c1-17(5-8-25(32)33)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(15-18(28)16-24(26)31)30-23(27(34)35)11-14-36-4/h17-24,26,30-31H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1 INCHIAUX=ALPYATKKAAGVRX-MCKGQXLISA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341962 SCANS=295 55.054989 61508.484375 55.1716 10139.290039 55.415169 11374.175781 56.050289 64616.894531 56.481419 40454.210938 58.478691 24529.900391 58.48259 106543.40625 60.022419 10401.907227 67.054993 149109.625 68.058273 24860.044922 69.070541 45436.085938 72.497879 11200.431641 73.011383 13807.250977 75.007057 14845.208984 79.054832 97943.5 80.057922 15046.910156 81.07048 335744.21875 82.073792 55791.617188 83.049667 29072.480469 83.077339 13254.568359 83.086166 126364.992188 84.089371 24595.076172 85.065193 59863.78125 90.037697 483159.875 91.04126 62225.976562 91.054588 100817.460938 92.03347 389577.25 92.058083 21231.574219 92.548393 20816.361328 92.554649 39433.042969 93.065086 22559.382812 93.070374 269273.125 94.073708 65370.675781 95.049606 14522.043945 95.077019 16205.55957 95.085983 440141.34375 95.091057 10041.238281 95.092079 17706.082031 96.089203 98433.4375 97.064911 12430.919922 97.101593 16638.351562 98.104172 12185.991211 99.044472 53352.683594 100.021973 133850.53125 101.025238 20247.011719 101.060204 61692.0625 102.017616 99678.46875 105.06311 19323.634766 105.07016 298523.0625 105.340218 12880.073242 106.073547 83116.828125 107.07901 13839.626953 107.085823 419343.0 108.089233 105585.796875 109.06498 20645.800781 109.094757 9425.707031 109.101433 371165.03125 109.219261 12447.707031 110.068649 13097.407227 110.104607 138971.796875 111.080467 15242.942383 116.070717 12407.466797 117.069832 24894.205078 118.032303 178068.859375 119.035652 45313.097656 119.077713 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151.111725 14383.084961 151.138138 14644.976562 152.053665 867749.75 153.091141 38352.257812 155.085144 18877.486328 157.10144 45171.214844 159.116791 198551.3125 160.119766 72184.664062 161.09584 25532.941406 161.120651 23277.029297 161.132553 365409.46875 162.135696 108103.460938 163.111115 22449.59375 163.148499 175888.234375 164.114532 20262.65625 164.151703 51926.613281 165.091614 16335.317383 165.155334 22640.789062 167.106705 47529.613281 168.109634 16732.5 169.10112 49411.632812 170.104568 24902.130859 171.116409 33674.566406 173.132584 131781.703125 174.135773 38899.789062 175.111374 53541.363281 175.14827 174313.828125 176.114594 16692.892578 176.151337 77510.453125 177.127304 56522.660156 177.164337 35923.96875 178.130737 23149.654297 178.167664 19244.878906 179.10675 26032.939453 181.122223 53015.78125 182.125854 24012.253906 183.117249 39285.554688 184.120041 32888.027344 185.132172 59787.738281 186.135971 27553.984375 187.110703 15064.541992 187.148026 111148.953125 188.151825 39747.367188 189.127502 29434.476562 189.164597 67351.171875 190.131302 17386.082031 190.167175 29548.693359 191.142899 16789.947266 191.169159 15081.387695 193.122742 99039.398438 194.12468 23488.806641 195.138763 93784.15625 196.125229 18779.25 196.141708 33108.574219 197.131775 40360.566406 199.148071 42841.96875 200.152573 17334.423828 201.164078 168622.59375 201.195648 12084.523438 202.167068 75876.640625 203.142838 38302.300781 203.17952 51503.382812 204.146683 16275.893555 205.160904 15238.84082 207.138016 71644.6875 208.142319 25556.609375 209.154129 26645.578125 211.147278 117545.289062 212.151688 57803.746094 213.156052 28602.947266 214.167099 18274.775391 215.145859 16923.904297 215.17923 230788.296875 216.183105 97639.304688 217.160095 13785.905273 217.18811 45615.042969 221.153824 94837.164062 222.157135 57283.484375 225.164124 44865.664062 226.167282 20464.611328 227.174149 20205.484375 229.158401 51131.289062 229.195099 72816.15625 230.162445 30595.175781 230.199203 39020.457031 231.202087 22122.279297 233.1548 21318.171875 235.169052 56300.808594 236.172302 22556.945312 239.177979 25318.330078 243.174622 29536.498047 243.210785 53124.359375 244.214127 28953.482422 245.178986 13199.205078 247.169312 181882.984375 248.171997 84808.171875 249.183502 53410.355469 250.188644 18856.707031 255.207947 18520.378906 257.225281 20624.628906 261.184143 123002.078125 262.18808 51881.40625 263.192596 30648.888672 275.199585 91849.601562 276.204224 35833.042969 277.207855 36178.925781 290.80603 12722.398438 301.217773 13143.65625 311.273407 34689.515625 312.278534 18964.789062 313.279266 31177.414062 315.232819 15071.107422 321.256927 73293.664062 322.259827 34222.34375 323.264557 31409.011719 326.644989 13296.962891 339.268127 44149.179688 340.274689 21353.824219 341.274719 42219.910156 357.27829 396664.1875 358.281464 165890.984375 359.284576 286420.28125 359.326019 20481.523438 448.308868 43994.117188 506.329041 33977.378906 508.331421 1277364.375 526.341919 3167339.25 END IONS BEGIN IONS TITLE=CCMSLIB00016341963 PEPMASS=507.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=LYEFTVSZVGCECN-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341963 SCANS=296 53.236179 2054.745117 56.375278 17066.318359 59.56234 2871.178711 67.055199 3187.198486 69.070297 2657.352295 70.062134 2622.075684 70.065872 52967.535156 81.070259 10202.625977 92.547852 4462.283691 92.554123 8781.424805 93.070328 7629.540039 95.085892 8110.312012 97.58004 2972.735352 103.527977 3206.012695 105.070007 7590.228027 107.085823 11193.398438 109.101448 15235.90625 115.086769 9456.668945 116.070686 81438.078125 119.085564 8130.955078 121.101311 8578.904297 123.117104 3200.092773 132.108002 2833.250977 133.099823 9767.3125 135.11676 12036.993164 140.739426 2882.184326 145.101196 6406.75293 147.116486 16238.913086 149.096085 2931.602783 149.132645 11488.49707 159.116394 7125.900391 161.096085 3535.990967 161.132126 13144.777344 163.149261 4230.591309 173.131683 3316.164307 175.148102 4097.891113 187.147705 4192.445801 189.163559 3677.293945 191.106522 3142.644287 193.12323 4730.538086 195.138626 5154.15332 201.164322 5412.540527 201.93692 2841.715332 211.147614 5540.589844 215.179123 9198.592773 221.153519 4483.797363 243.210739 3751.134277 247.169189 6892.835449 249.185501 2866.030273 261.185364 4775.746582 321.26059 3691.451172 357.278046 37720.789062 374.305603 18382.787109 392.31485 5545.919922 472.341064 7242.069336 489.367676 21085.216797 490.352234 9382.791992 507.378754 330500.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341964 PEPMASS=507.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=LYEFTVSZVGCECN-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341964 SCANS=297 54.37402 2707.306152 54.48354 2356.847656 56.37529 29794.052734 56.98069 2732.238037 57.21928 2460.140869 61.09404 2489.577637 65.467323 2295.161621 67.006447 2893.615723 67.054893 9234.927734 70.062088 5838.162598 70.065849 121388.765625 79.05481 3935.817139 79.342102 2481.493652 81.070457 19429.201172 83.086098 5139.303711 85.065613 4091.305176 88.584373 2861.893555 91.054749 6056.900879 92.548782 8167.371582 92.554787 5266.784668 93.070473 16836.105469 95.086014 26146.126953 97.076347 2994.404297 99.04435 2868.797607 101.059807 4816.188965 105.069901 17068.517578 107.085922 25298.662109 109.064957 3530.781982 109.101379 30319.630859 115.086769 78658.46875 116.070793 175992.953125 119.085716 28417.947266 121.10112 24966.0625 123.116997 6429.384277 127.075119 4057.109619 131.085114 4704.331055 133.096985 41323.863281 135.116837 26433.9375 143.085312 3915.113037 145.10083 15525.851562 147.116684 42414.996094 149.132263 27255.230469 150.165787 2845.568115 159.11673 13091.853516 161.132401 25424.628906 163.148224 13791.360352 167.107269 4543.102539 169.100784 6158.782227 173.132446 7640.349121 175.147903 12981.664062 177.127747 4406.82959 181.122269 5235.274414 183.117264 3590.494873 185.132568 6689.732422 185.800034 2869.963379 187.147858 8767.384766 189.163589 7248.055664 193.122543 8938.891602 193.590973 2927.171875 195.137634 6505.537109 199.148422 3925.116211 201.163757 13605.441406 201.534637 2751.967041 207.138275 6768.415527 211.148087 10104.154297 215.179062 18587.232422 217.194748 4429.791992 221.153015 11804.969727 225.163651 6224.085449 229.159897 6088.274902 229.195801 4769.120605 235.169052 5181.708008 243.175247 3673.345459 243.210861 4691.529785 247.168762 17542.941406 249.184097 3691.552979 261.18512 14467.141602 263.200775 4463.762695 275.200958 7992.4375 306.764343 3536.401855 311.273438 5954.067383 321.259735 7708.508301 339.266632 9427.436523 349.799957 2760.609375 357.278168 63005.355469 392.315063 9950.450195 472.342468 4826.907227 489.367432 45236.386719 490.35144 49631.671875 507.378723 578757.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341965 PEPMASS=529.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-23(27(35)36)5-4-14-30/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=LYEFTVSZVGCECN-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341965 SCANS=298 58.81773 12762.145508 92.552452 12514.863281 110.071442 10273.015625 114.15802 2713.266602 123.153412 2676.973145 138.052261 59725.597656 140.522003 2812.238525 156.076447 15071.951172 176.677536 2588.519531 205.131836 3003.714111 237.794601 3282.537842 264.157318 3230.809326 301.753265 3109.135254 374.816193 3214.708496 411.300476 3294.779297 414.296844 32730.166016 466.327576 19251.541016 484.343628 4263.205566 512.333313 45809.234375 529.360474 237393.609375 530.358765 35513.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016341966 PEPMASS=507.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=GMGDGYKDTTWIIY-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341966 SCANS=299 53.236179 2054.745117 56.375278 17066.318359 59.56234 2871.178711 67.055199 3187.198486 69.070297 2657.352295 70.062134 2622.075684 70.065872 52967.535156 81.070259 10202.625977 92.547852 4462.283691 92.554123 8781.424805 93.070328 7629.540039 95.085892 8110.312012 97.58004 2972.735352 103.527977 3206.012695 105.070007 7590.228027 107.085823 11193.398438 109.101448 15235.90625 115.086769 9456.668945 116.070686 81438.078125 119.085564 8130.955078 121.101311 8578.904297 123.117104 3200.092773 132.108002 2833.250977 133.099823 9767.3125 135.11676 12036.993164 140.739426 2882.184326 145.101196 6406.75293 147.116486 16238.913086 149.096085 2931.602783 149.132645 11488.49707 159.116394 7125.900391 161.096085 3535.990967 161.132126 13144.777344 163.149261 4230.591309 173.131683 3316.164307 175.148102 4097.891113 187.147705 4192.445801 189.163559 3677.293945 191.106522 3142.644287 193.12323 4730.538086 195.138626 5154.15332 201.164322 5412.540527 201.93692 2841.715332 211.147614 5540.589844 215.179123 9198.592773 221.153519 4483.797363 243.210739 3751.134277 247.169189 6892.835449 249.185501 2866.030273 261.185364 4775.746582 321.26059 3691.451172 357.278046 37720.789062 374.305603 18382.787109 392.31485 5545.919922 472.341064 7242.069336 489.367676 21085.216797 490.352234 9382.791992 507.378754 330500.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016341967 PEPMASS=507.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=GMGDGYKDTTWIIY-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341967 SCANS=300 54.37402 2707.306152 54.48354 2356.847656 56.37529 29794.052734 56.98069 2732.238037 57.21928 2460.140869 61.09404 2489.577637 65.467323 2295.161621 67.006447 2893.615723 67.054893 9234.927734 70.062088 5838.162598 70.065849 121388.765625 79.05481 3935.817139 79.342102 2481.493652 81.070457 19429.201172 83.086098 5139.303711 85.065613 4091.305176 88.584373 2861.893555 91.054749 6056.900879 92.548782 8167.371582 92.554787 5266.784668 93.070473 16836.105469 95.086014 26146.126953 97.076347 2994.404297 99.04435 2868.797607 101.059807 4816.188965 105.069901 17068.517578 107.085922 25298.662109 109.064957 3530.781982 109.101379 30319.630859 115.086769 78658.46875 116.070793 175992.953125 119.085716 28417.947266 121.10112 24966.0625 123.116997 6429.384277 127.075119 4057.109619 131.085114 4704.331055 133.096985 41323.863281 135.116837 26433.9375 143.085312 3915.113037 145.10083 15525.851562 147.116684 42414.996094 149.132263 27255.230469 150.165787 2845.568115 159.11673 13091.853516 161.132401 25424.628906 163.148224 13791.360352 167.107269 4543.102539 169.100784 6158.782227 173.132446 7640.349121 175.147903 12981.664062 177.127747 4406.82959 181.122269 5235.274414 183.117264 3590.494873 185.132568 6689.732422 185.800034 2869.963379 187.147858 8767.384766 189.163589 7248.055664 193.122543 8938.891602 193.590973 2927.171875 195.137634 6505.537109 199.148422 3925.116211 201.163757 13605.441406 201.534637 2751.967041 207.138275 6768.415527 211.148087 10104.154297 215.179062 18587.232422 217.194748 4429.791992 221.153015 11804.969727 225.163651 6224.085449 229.159897 6088.274902 229.195801 4769.120605 235.169052 5181.708008 243.175247 3673.345459 243.210861 4691.529785 247.168762 17542.941406 249.184097 3691.552979 261.18512 14467.141602 263.200775 4463.762695 275.200958 7992.4375 306.764343 3536.401855 311.273438 5954.067383 321.259735 7708.508301 339.266632 9427.436523 349.799957 2760.609375 357.278168 63005.355469 392.315063 9950.450195 472.342468 4826.907227 489.367432 45236.386719 490.35144 49631.671875 507.378723 578757.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016341968 PEPMASS=529.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-keto-deoxycholic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-17(6-9-25(33)34)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)32)31-14-4-5-23(30)27(35)36/h17-24,26,31-32H,4-16,30H2,1-3H3,(H,33,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=GMGDGYKDTTWIIY-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341968 SCANS=301 58.81773 12762.145508 92.552452 12514.863281 110.071442 10273.015625 114.15802 2713.266602 123.153412 2676.973145 138.052261 59725.597656 140.522003 2812.238525 156.076447 15071.951172 176.677536 2588.519531 205.131836 3003.714111 237.794601 3282.537842 264.157318 3230.809326 301.753265 3109.135254 374.816193 3214.708496 411.300476 3294.779297 414.296844 32730.166016 466.327576 19251.541016 484.343628 4263.205566 512.333313 45809.234375 529.360474 237393.609375 530.358765 35513.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016341969 PEPMASS=540.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO5/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(18-22(32)19-28(30)35)34-27(31(38)39)17-21-7-5-4-6-8-21/h4-8,20,22-28,30,34-35H,9-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22+,23?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 INCHIAUX=IMXYVDHBOQZTLT-GKTZRMBBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341969 SCANS=302 53.03949 6996.253418 55.054939 34095.628906 59.09964 6408.82373 59.93845 6533.824219 60.040722 85585.109375 61.788601 7939.421387 67.054916 94630.71875 69.07048 26880.210938 74.773483 6869.908203 77.039261 8703.430664 79.05481 66198.3125 81.07045 239834.109375 83.049568 9506.8125 83.086067 76112.414062 85.065231 31114.96875 91.05471 71460.28125 91.131271 6545.776855 92.549637 30081.832031 93.064323 10845.967773 93.070343 205242.53125 95.049507 18912.044922 95.085968 279320.1875 97.064873 10171.724609 97.101273 14175.264648 99.044418 34558.355469 101.059929 36926.914062 103.054466 84455.453125 105.063148 9858.382812 105.07016 194790.828125 107.049248 27132.441406 107.078346 8622.253906 107.085739 274065.25 109.065086 21224.085938 109.10141 305177.59375 109.108902 14505.771484 115.075333 8453.202148 117.070374 14884.058594 119.085617 297522.3125 119.094193 11844.356445 120.063148 11331.794922 120.080887 2367718.0 120.087631 29362.990234 120.098457 15743.894531 121.064873 13826.677734 121.101227 253267.796875 123.080421 25077.681641 123.116859 64348.222656 125.095467 10926.494141 127.075119 22832.550781 129.069717 9047.664062 131.049072 87122.671875 131.085403 79128.453125 133.101044 317612.625 135.080093 15413.149414 135.106216 12807.266602 135.116714 291517.40625 135.125336 8947.380859 137.095901 19365.017578 137.132538 20107.146484 139.075012 9484.043945 143.08548 28537.378906 145.10112 145044.109375 147.080429 10935.960938 147.116669 400256.875 149.059921 86657.546875 149.095856 45427.265625 149.132324 260221.03125 151.111481 10515.966797 153.090866 35354.445312 155.085556 21518.003906 157.100937 34135.851562 159.116684 147324.453125 161.09613 13131.612305 161.132324 301559.46875 161.142731 8148.691406 163.111374 27973.326172 163.147888 158757.234375 164.189056 8129.140137 165.127731 10751.0625 166.086044 2186248.5 167.106567 35311.613281 169.10083 47039.210938 171.116684 31485.402344 173.095566 8856.96582 173.132477 92636.695312 175.111603 39378.152344 175.148071 135526.296875 177.127075 35441.121094 177.163452 26951.222656 179.106339 27519.599609 181.107498 10206.904297 181.12149 55004.765625 183.116501 44932.515625 185.132095 61531.742188 187.11171 13352.322266 187.147873 106634.796875 189.127396 24565.025391 189.164185 52695.292969 191.107071 10791.238281 191.142761 16069.173828 193.122223 104195.15625 195.137512 65809.328125 196.124969 16999.21875 197.132706 26976.943359 199.148239 22449.724609 201.126785 11072.076172 201.163681 158605.65625 203.143158 34003.300781 203.179367 55686.894531 205.122284 7925.216309 207.137604 90050.117188 209.152954 18654.513672 210.139679 10948.31543 211.14769 131606.609375 213.162735 14954.058594 215.144287 21281.808594 215.179047 220237.953125 217.159058 11582.692383 217.194321 54332.492188 219.138 9447.875977 221.15329 111759.203125 223.169235 26122.019531 225.163177 77603.585938 227.179916 11300.435547 229.158859 74008.046875 229.194443 75485.484375 233.153671 26942.775391 235.168793 47718.351562 239.178391 20048.367188 243.174454 46567.078125 243.209991 42604.816406 247.168839 188465.046875 249.184799 55585.457031 257.190369 17975.177734 257.226349 18731.474609 261.184479 175004.484375 263.199921 16292.541016 275.200562 97660.523438 288.400055 9050.072266 289.21524 17992.564453 295.243042 12490.341797 297.221039 9618.388672 301.216705 10526.744141 311.272644 85623.492188 321.25708 71901.210938 339.267365 85833.75 357.278137 764688.25 522.358459 43106.734375 540.367737 1628263.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341970 PEPMASS=540.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO5/c1-20(9-12-29(36)37)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(18-22(32)19-28(30)35)34-27(31(38)39)17-21-7-5-4-6-8-21/h4-8,20,22-28,30,34-35H,9-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22+,23?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 INCHIAUX=IMXYVDHBOQZTLT-GKTZRMBBSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341970 SCANS=303 52.6264 2447.490967 53.5303 2249.896484 53.79081 2291.62793 55.055 4538.586914 58.039268 4606.900391 60.040699 8457.067383 65.149101 3024.512451 66.364159 2329.94751 67.054863 12066.741211 69.070511 3853.844971 71.161949 2790.220215 71.632446 2493.464355 79.054817 7425.805176 81.066597 3110.113037 81.070488 29030.388672 81.947922 2949.746338 83.085983 7919.196289 85.065224 3465.504883 85.359016 2607.17334 91.054764 8242.327148 92.54892 10758.051758 92.555267 6441.055664 93.070389 20361.042969 95.085953 26581.390625 96.031723 2888.807861 99.044327 3576.400879 105.070168 19988.484375 107.085808 30306.738281 109.101433 34468.351562 119.085564 30369.455078 120.080887 166341.625 121.101341 24852.802734 123.08036 3776.743408 123.116913 6519.563477 131.048813 3726.643799 131.085083 5237.175293 133.101089 36806.007812 135.11676 31832.050781 140.741104 3214.20752 143.085007 4174.629395 145.101227 13037.010742 147.116852 34786.660156 149.05986 6428.324707 149.132446 24572.888672 153.090561 4992.218262 159.116867 15440.822266 161.132309 31579.589844 163.148666 15198.290039 166.065186 4265.57959 166.08606 173957.5 166.100647 5633.199707 169.101746 6736.768066 173.132263 9199.134766 175.148071 11121.005859 177.126892 4776.06543 177.163315 3846.18335 181.100891 3474.149658 181.12117 3766.92041 183.117462 4466.605469 185.131546 5147.473633 187.147827 10160.025391 189.127319 4791.710938 189.163895 7155.484375 193.121674 7177.140625 195.13887 6370.138672 197.132309 4652.188477 201.164017 13449.289062 203.177612 3222.185059 207.137848 3135.794922 211.147781 13303.810547 215.179871 18198.685547 217.195175 5123.84668 221.153275 11153.573242 225.164093 4942.577637 229.159271 3340.395996 229.19516 7152.876465 235.168182 5349.151855 243.21228 4154.32373 247.169342 18028.472656 249.183807 5054.675781 261.184509 10824.874023 275.200958 11428.426758 311.274231 4196.75 320.105072 2970.535889 321.101837 3055.996582 321.257843 4900.458496 357.277588 50280.664062 471.571136 3569.492432 476.352905 5038.34082 522.357117 77592.265625 540.28418 6853.150879 540.367432 148942.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016341971 PEPMASS=490.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=NRWGNVIJVMUVAB-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341971 SCANS=304 52.526459 62568.976562 54.48064 215181.921875 54.48344 1826606.375 55.055019 200246.28125 67.055099 465107.0625 69.070618 147562.640625 70.065842 4784048.5 70.06926 80751.664062 79.054718 274820.5625 81.066017 129801.851562 81.070412 1294957.5 83.086021 526583.3125 85.065224 196994.28125 91.054733 225094.703125 92.55262 534468.3125 93.066193 68055.539062 93.070457 835757.75 95.085907 1489377.5 97.10144 119197.617188 99.044434 255486.890625 101.060013 237345.609375 105.070213 987822.9375 107.085854 1359584.875 109.065033 155143.390625 109.10141 1740340.125 116.070747 13416034.0 119.085587 1605671.125 121.101257 1538927.5 122.586151 180528.3125 123.080597 142291.875 123.117157 394739.90625 127.075073 201508.171875 131.085358 337268.96875 133.101059 1552696.0 133.698608 73911.421875 135.08078 164872.265625 135.116684 1409649.875 137.132263 97325.476562 143.085205 129187.554688 145.100876 833789.0625 147.080673 100697.804688 147.116592 2620486.75 149.132355 1364239.375 153.090454 180497.296875 154.086349 110232.007812 155.086166 92593.125 157.101181 292167.6875 159.11644 917071.5625 161.097046 120923.53125 161.132172 1659754.75 163.11174 126821.851562 163.147964 891542.9375 165.127014 101407.664062 167.106903 211701.28125 169.100937 299148.875 171.116562 135301.125 173.132675 477522.15625 175.111893 241528.921875 175.14769 779003.1875 177.127258 217824.234375 177.163651 168623.890625 179.105621 187292.6875 181.122101 365313.15625 183.116699 287739.625 185.132248 272237.90625 187.111832 113107.710938 187.148239 602086.5 189.127411 218274.390625 189.164001 455474.3125 193.122208 578035.6875 195.137314 474347.6875 196.124252 122490.539062 197.132248 209826.40625 199.148499 189892.859375 201.163559 1068056.25 203.142563 191558.5625 203.179749 305188.65625 207.137695 563888.5 209.153015 145027.265625 210.139053 83875.804688 211.14743 943392.3125 213.163483 106992.828125 215.144394 100980.734375 215.179138 1147759.0 217.19516 275096.125 221.153 545237.875 223.168945 195658.953125 225.163971 463158.5 229.158081 431867.15625 229.194839 365212.0625 233.15361 206622.578125 235.168335 447016.375 243.17334 204141.40625 243.210785 239676.96875 246.000641 89722.5625 247.168701 1028912.8125 249.184464 250917.421875 256.219208 103525.976562 257.188538 97975.359375 257.226532 123830.15625 261.18454 1108346.875 275.199768 470231.96875 282.158051 80343.9375 289.215393 108123.328125 301.217438 164544.0 311.272186 357202.96875 321.257111 364071.4375 339.268585 249084.328125 357.277954 2735669.0 472.341858 857187.8125 487.930481 97124.070312 490.351837 34421048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341972 PEPMASS=490.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO5/c1-17(6-9-25(32)33)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(15-18(28)16-24(26)31)30-14-4-5-23(30)27(34)35/h17-24,26,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1 INCHIAUX=NRWGNVIJVMUVAB-PRGAIKFVSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341972 SCANS=305 49.999889 12852.21582 50.480919 29747.482422 52.47961 23693.058594 52.482281 234140.359375 54.480511 72467.398438 54.483452 611728.125 55.055119 89709.1875 55.05714 14981.450195 60.414711 15452.696289 62.09127 14480.432617 65.166367 14020.450195 66.514069 16394.357422 67.054977 201065.640625 68.209007 14746.950195 69.070641 84322.570312 70.065849 1244821.125 70.071533 28383.3125 75.482567 15399.422852 79.054802 141928.046875 81.070503 527096.0625 83.049751 36804.511719 83.086098 249364.40625 85.0653 99508.40625 91.054718 144074.625 92.548149 48124.371094 92.554779 66310.109375 92.787827 15935.530273 93.070374 491132.3125 95.049492 27617.058594 95.085968 736234.8125 95.090469 14083.481445 95.092163 24095.199219 97.101791 30013.583984 99.026878 20369.695312 99.044594 113360.375 100.075653 16596.447266 101.059692 96974.109375 105.070259 506926.4375 107.078201 21173.890625 107.085777 700620.5625 107.091057 20722.300781 109.064774 51368.699219 109.10141 705471.1875 114.055069 37011.554688 116.07077 3783164.25 117.070053 19481.080078 119.08567 736383.875 121.064857 22513.851562 121.101257 615772.8125 122.58577 26491.175781 123.080193 69754.976562 123.116669 158069.265625 127.075119 63798.992188 129.069168 16051.294922 131.085617 173677.578125 133.101089 725099.375 135.080536 87455.679688 135.116714 697134.125 135.127335 18646.421875 137.095947 47762.8125 137.132065 32642.257812 139.075104 19266.408203 141.091156 26866.791016 143.085281 87661.867188 145.101105 314885.21875 145.111801 32302.134766 147.080475 39169.796875 147.116623 972194.1875 149.09613 101207.523438 149.132385 582784.0 151.111801 25255.238281 153.09079 71059.132812 154.086044 178128.5625 155.085678 23529.117188 157.100967 126314.40625 159.116653 365473.59375 160.124985 26155.613281 161.095993 51097.945312 161.118576 29011.546875 161.132263 664640.875 163.11113 85820.859375 163.147751 329631.0625 165.090897 37886.265625 166.345551 20281.169922 167.106262 79724.554688 169.100891 152292.96875 171.115936 86865.75 173.096054 28776.060547 173.132095 259387.921875 175.111557 92165.414062 175.147873 287717.71875 177.127686 99291.867188 177.163513 74540.640625 179.106628 46248.292969 180.111954 16718.685547 181.122284 85893.0625 183.116409 86522.226562 185.132568 187745.46875 187.112335 42190.886719 187.148178 278575.84375 189.127121 71463.335938 189.163361 132235.90625 190.489426 20298.289062 191.105988 19527.033203 191.142776 38892.480469 193.122192 155965.578125 195.119003 25065.744141 195.137558 157953.53125 196.124451 51823.605469 197.132324 68231.789062 199.147781 113066.773438 201.12738 19355.294922 201.163498 302842.40625 203.142975 92265.4375 203.178986 78762.578125 205.122864 25809.527344 207.137924 100660.585938 209.133331 27515.146484 209.153046 43354.019531 210.139969 22310.017578 211.147873 286896.34375 213.163544 71114.0 215.143127 50326.171875 215.179169 384383.125 217.159286 24913.820312 217.194626 67605.609375 221.153061 219223.3125 223.16835 24229.345703 225.162994 124634.984375 227.179153 33701.359375 229.158463 128669.140625 229.193909 95490.921875 233.152771 51614.148438 235.16806 103387.015625 239.179733 52073.757812 241.197128 20563.638672 243.174301 57267.9375 243.210403 74268.476562 247.168579 349682.96875 249.184937 77559.773438 255.211838 22732.746094 257.190338 44409.757812 257.226593 52259.402344 261.184296 249010.921875 263.201477 53147.183594 269.635864 18964.308594 275.199738 198185.734375 279.209747 23299.541016 301.214569 41153.015625 311.271881 46924.132812 315.230927 27111.439453 321.258423 96480.421875 339.268524 74877.46875 357.278198 572742.1875 368.429993 19520.994141 408.325775 38822.609375 426.336395 332192.09375 444.345428 91375.640625 454.330566 454245.78125 454.394379 24346.703125 465.265442 18116.173828 472.341522 4563343.0 490.351959 11647446.0 490.50058 66143.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016341973 PEPMASS=480.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO6/c1-15(4-7-23(31)32)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)30)28-21(14-29)25(33)34/h15-22,24,28-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 INCHIAUX=XDVXPPGXARLEAX-QYJVZBKHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341973 SCANS=306 50.74078 4568.776855 51.36882 19474.945312 53.370022 27038.646484 53.5625 4764.262207 55.055038 10745.239258 60.042351 5658.779297 60.045189 79512.921875 60.635719 5251.317871 67.054893 36401.886719 69.070473 14076.304688 79.054626 18883.378906 81.07045 98188.867188 83.086052 33478.070312 85.065163 12211.293945 88.03968 29896.443359 91.054733 27251.507812 92.548317 17881.714844 92.554901 20046.052734 92.783699 5731.13916 93.070297 69763.8125 95.08046 8852.694336 95.085953 114436.101562 99.044258 14595.010742 99.081734 5744.476074 101.060013 14028.860352 102.267471 7075.85791 105.070099 64663.777344 106.050087 471718.4375 106.060593 7418.296875 107.085777 119082.445312 109.065201 10004.248047 109.094231 12684.322266 109.101318 132464.765625 117.070534 8526.87793 119.085571 93987.054688 120.762733 5492.845215 121.101257 89337.445312 123.080658 11853.665039 123.11673 16781.720703 127.074753 9712.807617 131.085251 30848.341797 133.101013 119375.898438 135.080292 9465.421875 135.116699 106319.890625 137.132492 9441.28418 143.085007 9730.801758 145.101471 60648.519531 147.116501 136330.96875 149.095383 13142.443359 149.132217 88950.617188 153.091385 13011.864258 155.084976 10888.799805 157.100723 14512.520508 159.116913 58681.558594 161.132111 99471.945312 163.111465 12257.277344 163.14772 64513.960938 167.106506 22190.853516 169.100815 21546.492188 171.11702 14256.55957 173.096237 8338.410156 173.132034 23122.076172 175.110947 14712.001953 175.147781 59628.984375 177.12735 22034.572266 177.163071 17630.445312 179.106491 10338.129883 181.122269 19715.990234 183.11615 6213.868652 185.053925 7001.439941 185.131882 23177.90625 187.147568 37957.675781 189.127579 14843.744141 189.163101 17182.888672 193.122101 38505.847656 194.978088 6202.15332 195.13765 39469.195312 197.132858 7410.65625 199.148209 13387.321289 201.163467 69283.09375 201.83374 6061.552734 203.143036 14561.664062 203.179077 20304.462891 207.137695 22681.521484 209.152878 9798.154297 210.561752 6628.128906 211.147583 50875.714844 213.164581 9167.886719 214.895889 6428.615234 215.143158 9821.796875 215.178757 81860.5 217.195084 14911.251953 219.138474 9128.879883 221.153244 51942.050781 225.163757 25247.748047 229.158524 24108.494141 229.19455 30090.363281 233.153259 13954.897461 235.168289 18599.896484 239.178726 6949.744629 243.173401 10332.936523 243.210434 21760.564453 247.168839 83157.507812 249.184021 15838.256836 261.184662 51421.882812 275.199799 52311.800781 279.418396 6609.972656 289.214661 6830.921387 297.22229 7155.177246 311.273651 14168.037109 315.231262 8424.887695 321.257294 29678.798828 335.602661 6797.70752 339.26712 21883.796875 357.232697 13761.007812 357.278137 327649.53125 444.30957 22941.318359 462.253723 13553.079102 462.320312 428552.15625 480.331055 564944.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016341974 PEPMASS=480.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO6/c1-15(4-7-23(31)32)18-5-6-19-24-20(9-11-27(18,19)3)26(2)10-8-17(12-16(26)13-22(24)30)28-21(14-29)25(33)34/h15-22,24,28-30H,4-14H2,1-3H3,(H,31,32)(H,33,34)/t15-,16+,17?,18-,19+,20+,21?,22-,24+,26+,27-/m1/s1 INCHIAUX=XDVXPPGXARLEAX-QYJVZBKHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341974 SCANS=307 50.235722 2489.292725 51.225021 3040.714355 53.039909 2509.49292 53.37009 22734.623047 55.055111 15383.771484 56.050289 6999.34668 56.647121 2397.189697 60.042389 5603.737305 60.045231 74166.5 60.048279 3549.491211 65.761169 2805.190674 67.055061 20826.164062 69.070534 13551.12793 79.054749 13664.114258 81.07048 58009.453125 83.049767 4554.191406 83.086121 26648.224609 85.06543 6248.284668 87.026787 5312.489258 88.022003 10291.681641 88.039726 47355.023438 90.037773 4724.213379 91.054817 12610.435547 92.550003 17942.625 93.070312 41229.53125 94.751572 2961.109131 95.081253 1834.257812 95.085938 70963.679688 97.101593 10413.129883 99.044327 9123.390625 101.060066 13246.083984 102.037521 20747.292969 102.055351 10679.00293 105.07019 47398.496094 106.04435 3204.919678 106.05014 358356.0 107.085793 67842.132812 107.092453 5960.530762 109.065178 6724.434082 109.101433 77330.992188 111.117607 3000.846191 116.070717 36683.9375 117.07444 6852.617188 119.085716 71426.632812 119.094299 3981.152344 121.101318 63310.925781 123.080528 4675.149902 123.116867 15465.402344 127.075447 8468.898438 131.085236 19813.771484 133.101059 76659.609375 134.062958 3519.493164 135.079926 5845.580566 135.106308 4647.179199 135.116653 82960.0 137.096161 3766.239014 137.13295 4904.118164 143.085922 8773.710938 144.047226 4256.025391 145.101166 41915.269531 145.111649 3949.834717 147.080383 3863.901123 147.116638 105623.414062 148.042618 14115.507812 149.096115 8624.808594 149.132355 74265.476562 153.091461 8578.323242 157.101013 11962.842773 159.116592 39085.59375 161.0961 6316.744141 161.132202 73457.546875 161.144638 3720.002686 162.058823 10161.782227 163.110886 7105.361328 163.148132 39365.652344 165.090637 3808.132568 167.10675 10458.269531 169.101425 12395.213867 171.117218 10528.889648 173.131927 20960.146484 175.111832 12421.057617 175.147812 43563.132812 177.127884 10943.652344 177.164062 9826.008789 179.106461 6349.86377 181.121658 17316.751953 183.117065 11197.450195 185.118362 3690.984619 185.132202 14610.600586 187.147827 27646.115234 189.127792 6855.54834 189.163574 18499.550781 191.106979 5359.429199 193.122269 33699.246094 195.137711 19843.306641 196.124588 3067.755371 197.132416 6288.760254 199.148926 13146.794922 201.163605 49022.265625 203.14325 8311.390625 203.180267 13618.490234 203.24559 3811.946289 205.158142 3855.254395 207.136871 20884.837891 209.134399 3654.40918 209.154358 10776.46582 210.142471 3326.722412 211.147858 38914.535156 213.164398 10422.019531 215.143494 4224.961914 215.179108 58431.71875 217.158463 4247.112793 217.195709 9764.55957 221.152939 44178.292969 223.169388 10383.124023 225.162811 25518.611328 227.181305 8985.480469 228.185913 7679.022461 229.158707 16047.557617 229.193466 24990.050781 233.154083 6311.758301 235.168671 14595.558594 239.179306 5865.88623 243.175079 9905.341797 243.21019 14508.743164 247.169022 63314.273438 249.185486 12179.848633 257.190277 5853.379883 257.227356 6948.307617 261.184601 57687.992188 263.986481 4028.348877 270.225281 6919.40332 271.22818 15928.595703 275.199799 30682.625 289.217194 6343.914062 311.27298 29378.787109 314.221161 4520.960938 321.256226 25810.464844 330.245117 16599.583984 331.248413 37748.964844 339.267426 34386.710938 341.301331 3296.385498 355.264771 3881.394043 357.239014 4376.92627 357.278137 278812.46875 462.320618 25880.84375 480.332397 439006.4375 504.684113 3141.095947 END IONS BEGIN IONS TITLE=CCMSLIB00016341975 PEPMASS=494.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 INCHIAUX=UKUASYLOJMDLQH-JZMRGDKWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341975 SCANS=308 52.925869 26877.623047 54.815369 16131.706055 54.92495 22991.017578 54.927231 48585.8125 56.050201 45897.113281 57.299011 18296.376953 66.29657 21418.878906 67.05481 33523.457031 69.070641 26078.527344 74.060677 186370.71875 74.540756 20716.009766 79.054733 27385.419922 81.070518 142389.546875 83.086067 36852.746094 92.547707 41523.953125 92.554047 107851.914062 93.070549 100971.164062 95.085907 183841.765625 101.060226 25999.896484 102.055397 163663.203125 105.07019 118349.507812 107.085678 120600.695312 109.10144 148761.3125 113.033943 25646.962891 114.105827 22854.470703 119.085358 170036.0 120.065559 745092.75 121.101173 156526.0 123.116524 28495.580078 131.085037 34053.699219 133.101044 167169.3125 135.116577 157554.078125 145.1008 77891.773438 147.116867 187715.234375 149.09491 24945.828125 149.132538 104201.390625 159.116394 93029.554688 161.132034 176930.796875 163.14772 85514.648438 173.132065 38083.421875 175.147369 64033.742188 177.164291 21278.822266 181.119934 20768.517578 185.132263 28258.412109 187.148239 55646.34375 189.162094 22666.136719 193.122437 54123.402344 195.13652 34031.441406 201.163437 75982.195312 203.17926 30155.144531 211.147552 59103.984375 215.179001 75695.554688 217.193726 22115.183594 221.153107 60836.324219 225.162186 21624.369141 229.159058 25796.75 229.194183 27320.091797 235.167938 31521.714844 243.209839 32267.460938 247.168747 93088.1875 261.184448 77544.78125 275.199646 54283.882812 311.270721 22770.886719 321.256744 43156.191406 339.2677 30142.701172 357.27829 362212.4375 458.324036 48468.101562 476.336151 560087.0 494.345947 966600.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341976 PEPMASS=494.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C28H47NO6/c1-15(5-8-23(32)33)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(13-17(27)14-22(24)31)29-25(16(2)30)26(34)35/h15-22,24-25,29-31H,5-14H2,1-4H3,(H,32,33)(H,34,35)/t15-,16?,17+,18?,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1 INCHIAUX=UKUASYLOJMDLQH-JZMRGDKWSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341976 SCANS=309 50.683769 3087.314697 53.039398 3901.367676 54.92453 7367.79834 54.927341 70373.867188 55.05294 3208.737549 55.055092 31737.371094 56.050331 86024.367188 57.034229 8183.56543 64.196297 3628.445312 65.039459 4537.492676 67.055 92419.617188 69.070518 28551.623047 74.060722 448921.53125 74.064453 6338.383301 74.066811 5636.228516 76.633614 3937.554443 79.054749 60746.832031 81.065559 5213.645996 81.070473 214937.3125 81.074417 3027.615967 81.075439 6159.908203 83.04966 12300.802734 83.081398 4420.124023 83.086128 85733.78125 84.044731 14672.749023 85.065376 36943.1875 87.373878 3308.958984 91.05455 59689.230469 92.552727 27206.662109 93.070351 163558.703125 95.049522 9379.87207 95.085953 281178.5625 95.092194 9027.667969 97.065392 7053.269531 97.101486 10644.709961 97.651283 3981.829346 99.04438 34614.675781 101.059967 40703.425781 101.272827 3851.930176 102.037659 36056.921875 102.055283 382248.4375 102.062347 9791.824219 105.04493 4402.943359 105.070168 183526.75 105.075737 3274.863281 107.085777 279263.25 107.093323 9596.148438 109.064911 21993.484375 109.101433 313308.90625 111.080788 8146.151855 117.070023 26107.8125 119.085663 269114.78125 120.065613 1523314.125 120.083267 9870.50293 121.064507 6465.885254 121.092247 8148.489258 121.101219 244831.90625 121.110153 8411.686523 123.080544 28923.757812 123.116829 61933.097656 125.095947 6743.184082 127.075478 29487.136719 131.085434 70691.914062 133.101074 286431.25 135.080872 21121.1875 135.106064 8496.630859 135.116684 264073.75 135.127426 5788.581543 137.095901 15065.727539 137.132263 15196.296875 139.075394 5729.881348 141.090332 8342.722656 143.085251 34149.242188 144.093216 6997.830566 145.100998 129416.671875 146.108353 7641.634766 147.080032 13505.438477 147.116623 387400.28125 147.133789 5351.252441 149.096115 41347.050781 149.132339 240735.34375 151.07515 8494.418945 151.111603 11630.655273 153.090515 34356.59375 155.085602 20232.876953 155.106384 4525.54248 156.092789 7204.12793 157.100723 35375.085938 159.079742 4371.871094 159.116623 161406.546875 160.124176 5601.86084 161.096024 20271.779297 161.112076 5589.789062 161.132248 308321.09375 163.111725 30895.009766 163.136993 2357.131592 163.147827 147764.171875 165.090515 13329.383789 165.127197 7849.69873 167.106171 37596.347656 169.101044 52526.769531 171.116318 34023.90625 173.095673 12786.00293 173.117798 5953.291016 173.132553 88983.960938 174.139313 4318.840332 175.111694 37698.300781 175.147919 147581.703125 177.091125 9765.804688 177.127121 34420.679688 177.163361 27794.785156 179.106339 21668.515625 181.121765 37756.609375 183.11647 42199.203125 185.132141 69777.023438 187.111542 14622.794922 187.147858 105366.640625 189.126816 28871.857422 189.163605 63979.417969 191.106308 11398.856445 191.14267 12699.012695 191.179489 5987.078125 193.122086 94611.804688 195.137634 64729.414062 196.124893 20015.050781 197.132355 34337.453125 199.14801 38429.203125 201.127335 8195.814453 201.163437 170799.109375 203.142776 33375.195312 203.179398 47123.679688 205.120529 5992.881348 205.158478 13413.992188 207.137711 64241.960938 209.134064 8189.770996 209.15358 25042.634766 210.139816 7975.286621 211.147797 122104.398438 213.162491 21595.849609 215.143173 18019.154297 215.179092 203805.015625 217.159302 20485.318359 217.194687 48534.449219 219.138626 5795.250977 221.153137 105306.601562 223.168747 23823.521484 225.163391 69601.171875 227.17926 11030.157227 229.15863 61614.203125 229.194275 59826.484375 231.173538 10727.524414 233.153595 24468.050781 235.169205 59271.199219 239.179535 28237.783203 241.195496 9482.436523 243.174011 38980.402344 243.209869 42495.191406 247.14328 8057.044434 247.1689 170836.28125 249.18454 43366.617188 255.210266 9490.724609 257.18924 16282.213867 257.225159 29407.009766 261.18454 178187.265625 263.19931 9163.667969 265.19516 6329.98584 273.183868 4888.921387 275.200134 99433.46875 279.210907 7370.390137 287.199188 4464.873047 289.215942 14645.795898 297.222229 7021.824219 301.215759 14770.331055 311.238831 8469.604492 311.272766 71021.742188 315.230499 10834.511719 321.25705 74214.015625 321.294739 5008.647461 339.268127 81004.507812 357.278198 648560.3125 476.331421 105718.773438 494.346771 1347122.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341977 PEPMASS=579.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 INCHIAUX=NKBHOEAJLVKLKK-PRWHAVGHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341977 SCANS=310 50.59565 12877.457031 52.393921 12768.755859 55.054951 55746.75 64.003769 15999.917969 64.371559 34409.59375 64.375267 190448.109375 67.054909 124432.132812 69.07048 54044.0625 72.253967 16811.330078 76.039688 30426.638672 79.054863 100234.023438 80.012306 17024.929688 81.070511 323436.96875 81.074966 36036.75 83.04969 27305.376953 83.086243 105977.804688 85.065399 31686.412109 91.054703 70719.273438 92.550262 124656.804688 93.070351 287451.34375 95.049263 20822.019531 95.080299 32035.455078 95.08596 379324.15625 97.065086 19759.296875 97.595642 18275.179688 99.044487 43206.898438 101.059998 63929.898438 103.835983 15930.163086 105.070183 293258.84375 107.079086 32087.027344 107.085823 399652.15625 109.064911 50728.652344 109.101402 410431.5625 114.055077 33508.46875 115.054497 31244.818359 117.057129 39482.960938 117.069847 58278.730469 118.065308 435355.28125 119.085617 396371.1875 121.101242 369386.78125 123.080544 48464.019531 123.117073 86399.976562 127.075127 49303.949219 130.065033 40237.132812 131.085541 126638.429688 132.08078 1109014.75 132.088577 14372.866211 133.10112 323759.3125 135.080704 26952.59375 135.10733 29122.5 135.116745 376649.34375 137.132294 20200.953125 138.591537 19702.318359 142.065216 57008.128906 143.072723 60480.0 143.085663 56261.636719 144.044312 25179.789062 144.070236 33446.441406 144.080719 507688.9375 145.10112 227141.859375 146.059906 2364068.25 147.105377 35380.878906 147.116714 599856.3125 149.095886 43362.597656 149.132294 340735.15625 151.111633 19800.068359 153.09082 29585.447266 155.085724 24716.699219 157.101257 74045.898438 159.091232 192613.734375 159.116592 260421.609375 161.09584 31187.986328 161.132309 377035.0 163.111603 47093.257812 163.147995 183496.203125 167.106201 48798.996094 169.100708 88629.960938 170.05986 166046.546875 171.116821 68584.070312 173.09613 33507.351562 173.132446 136272.265625 175.11113 54530.074219 175.147736 168518.984375 177.127136 63136.808594 177.163162 46808.929688 179.107147 28418.027344 179.678787 18513.056641 181.122238 50924.898438 183.116837 51324.921875 185.132431 116037.851562 187.147919 175345.28125 188.070404 5757769.5 189.126968 36819.636719 189.163773 94680.078125 193.122192 149329.328125 195.120087 17010.101562 195.138046 76295.15625 197.132675 47328.992188 199.148651 87929.695312 201.163437 258672.921875 203.142822 61879.015625 203.179016 80443.921875 205.082138 35099.425781 205.096939 1781923.75 207.137604 105744.960938 209.132233 28202.447266 209.152847 37518.394531 211.147858 174517.71875 213.163895 62769.8125 215.144501 23599.236328 215.179428 257076.96875 217.194122 52561.476562 221.154083 133629.1875 223.168274 30551.177734 225.163361 82527.429688 227.179718 29727.4375 229.159256 98445.554688 229.195343 80321.453125 235.169434 52372.324219 239.179413 47707.476562 241.193573 23331.162109 243.174896 60554.644531 243.210388 54946.027344 247.168976 243162.34375 249.184479 67442.015625 261.184479 207088.40625 275.200073 110903.390625 289.213989 18097.814453 311.239899 21360.087891 311.272797 75222.117188 321.257355 145093.546875 337.254852 20025.152344 339.268463 109458.09375 355.263123 416423.46875 357.27832 921544.6875 392.31546 26736.333984 430.293945 236588.125 448.305115 552148.5 544.341919 54639.914062 561.368835 47845.414062 579.378357 3663117.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341978 PEPMASS=579.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 INCHIAUX=NKBHOEAJLVKLKK-PRWHAVGHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341978 SCANS=311 55.055 16693.857422 60.415451 6182.082031 62.373981 21900.785156 64.375183 84092.71875 67.055 36442.414062 68.782341 6707.549805 69.070312 13703.280273 76.039711 16391.158203 79.054657 36662.941406 81.070488 135047.8125 83.049797 7831.686523 83.086037 41744.574219 85.065086 13141.28125 91.05455 37660.753906 92.5532 54707.941406 93.070396 112121.359375 95.048729 8439.915039 95.080597 10257.341797 95.086037 145018.265625 97.101288 12402.02832 99.04422 17989.101562 101.059753 26650.269531 105.070213 131836.21875 107.085777 163401.203125 109.064636 11842.629883 109.094437 9325.77832 109.101486 156549.234375 115.054428 15818.989258 117.057198 16937.492188 117.069946 19630.511719 118.065262 158533.96875 119.077759 12469.137695 119.085709 171955.828125 121.093086 13020.819336 121.101219 146088.953125 123.080147 20061.539062 123.11657 27370.175781 127.075027 17807.736328 130.06456 13137.339844 131.085373 46975.136719 132.080673 546185.125 132.088776 8428.962891 133.101044 158632.9375 135.116669 145633.765625 137.133011 7592.584961 141.06929 8681.367188 141.091476 8928.151367 142.06546 17637.650391 143.073441 18263.861328 143.085144 19224.703125 144.080612 178685.3125 145.100983 109655.117188 146.059906 814065.0625 146.069183 8805.360352 146.076828 11307.401367 147.116745 205337.234375 149.095734 23892.267578 149.132599 133760.375 153.090515 31725.277344 155.085526 10884.006836 155.10643 10001.476562 157.101379 37563.09375 159.091583 62621.589844 159.11673 135829.65625 160.073898 7916.441895 161.095627 11724.767578 161.132202 149453.140625 163.111282 18140.367188 163.147797 52778.421875 165.091003 9775.915039 167.106369 34350.140625 169.100708 31671.9375 170.059769 71110.5 171.116837 50173.53125 173.095657 8715.011719 173.13208 64707.183594 175.111511 30632.566406 175.148056 74386.945312 177.127289 23331.958984 177.163498 23210.238281 179.105881 11164.74707 181.121735 26254.970703 183.116882 23698.835938 185.132462 45539.777344 187.111572 8833.654297 187.14801 61893.691406 188.070358 1956248.125 189.126572 19336.818359 189.163467 21508.205078 191.106033 12637.128906 193.122009 39687.96875 195.138123 46487.355469 196.124603 12535.783203 197.132721 18774.445312 199.148331 26197.523438 201.163223 86733.015625 203.142502 22660.257812 203.179749 18668.408203 205.09697 487667.0 207.137299 34363.886719 209.152969 11501.84375 210.138519 8629.103516 211.147308 61141.421875 213.163177 32101.894531 215.144577 8661.888672 215.179153 100543.828125 217.158417 10299.388672 217.194839 18017.210938 221.153442 54965.476562 223.168243 12410.25293 225.163086 24789.048828 227.179367 17251.085938 229.15802 35330.867188 229.19429 36725.222656 233.153198 15647.063477 235.168457 26374.046875 239.178513 9359.205078 241.195618 9685.771484 243.173813 16113.822266 243.210754 19687.777344 245.151993 11236.098633 247.168854 100726.460938 249.184814 25890.128906 261.184937 66671.632812 265.197174 8610.68457 273.184906 7876.526855 275.199585 48741.039062 289.215118 9632.258789 295.204742 9333.688477 301.214661 11644.443359 311.273315 13122.008789 313.215057 51587.808594 319.241394 13508.507812 321.258301 38026.90625 337.252167 14283.518555 339.268402 22858.949219 355.262787 126088.007812 357.233643 9794.089844 357.27829 275455.625 357.311646 8480.734375 374.304474 76347.023438 392.316223 23474.957031 412.285095 82413.171875 430.294861 503790.9375 448.305786 21303.058594 477.406891 9975.462891 515.363464 17341.791016 533.375854 21586.685547 544.342957 20196.632812 561.279053 15156.785156 561.367981 344039.0625 579.378418 1468064.625 580.381348 8890.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016341979 PEPMASS=601.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(8-11-31(39)40)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-30(32)38)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21)28/h4-7,19-20,22-23,25-27,29-30,32,36-38H,8-18H2,1-3H3,(H,39,40)(H,41,42)/t20-,22+,23?,25-,26+,27+,29?,30-,32+,34+,35-/m1/s1 INCHIAUX=NKBHOEAJLVKLKK-PRWHAVGHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341979 SCANS=312 57.864361 2886.390381 58.762718 2772.37207 66.813873 5218.382812 66.817772 37948.246094 67.67939 2765.227051 72.675117 2521.217773 79.453552 3226.581543 85.924568 2683.091553 92.548569 12627.439453 92.555077 10590.620117 96.005814 5547.228516 127.13961 3412.047852 159.093369 3170.181152 182.057526 94982.226562 210.052246 97965.09375 227.078583 36634.644531 383.256134 14227.661133 397.270538 6052.246582 398.283173 4988.330566 414.297394 107275.703125 426.252563 2278.107422 426.297363 92940.929688 444.309692 3559.383545 470.286865 51307.535156 555.349854 5549.810547 601.360352 670164.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016341980 PEPMASS=556.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO6/c1-19(4-11-29(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-22(17-21(32)18-28(30)36)34-27(31(39)40)16-20-5-7-23(35)8-6-20/h5-8,19,21-22,24-28,30,34-36H,4,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 INCHIAUX=NCRQMLGWFBYHNA-OFYKYYPPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341980 SCANS=313 52.592289 3073.963867 54.008339 3158.646484 55.054932 9439.280273 58.4464 3678.205566 61.817909 30588.869141 67.05497 26997.681641 69.070396 11127.887695 69.928497 3478.44458 76.877899 3355.083496 77.039467 3813.623535 79.054977 17334.466797 81.070488 59880.691406 83.086166 21947.130859 85.065147 9512.942383 89.453438 3075.706787 89.69413 3799.70752 91.05468 38109.0 92.54837 12769.332031 92.554893 13879.308594 93.070381 55298.652344 95.049553 11952.423828 95.08596 87999.242188 97.101303 4951.779297 99.044189 10579.496094 101.059937 16462.289062 101.331207 3139.763428 103.054939 3827.569336 105.070213 57546.644531 107.0858 81263.773438 109.065086 8376.25 109.09436 5421.73291 109.10144 87492.5625 117.069946 5569.401367 119.049202 67260.171875 119.085709 85618.046875 121.06472 4177.791992 121.101212 81321.34375 123.044113 124017.570312 123.051018 2230.312012 123.053307 4117.981445 123.080643 8931.719727 123.116814 18484.828125 127.075638 8121.452637 131.085388 19007.40625 131.270828 4066.543457 133.091385 5142.405762 133.101151 82275.945312 135.080917 4233.124512 135.116638 87913.726562 136.075531 325509.28125 137.131775 5839.018066 143.085541 10066.585938 145.100861 42893.128906 147.043808 66435.601562 147.116669 113515.539062 149.095764 11041.773438 149.132401 76446.429688 153.090637 9723.74707 157.101151 12136.145508 159.116653 48503.167969 161.09581 6327.288574 161.132126 83273.84375 163.111557 8457.421875 163.147842 40659.441406 165.054398 406148.6875 165.127106 3311.697998 166.67453 4084.059814 167.106522 11715.299805 169.100983 12470.759766 171.116043 12835.217773 173.132248 26595.707031 175.111298 11798.011719 175.147934 42176.140625 177.126984 11312.936523 177.163559 6694.289062 179.106339 7640.658203 181.122452 15222.879883 182.080948 602150.6875 183.116806 10853.913086 185.132721 19215.289062 187.111862 4507.604492 187.148026 31449.71875 189.12793 11124.910156 189.162964 28806.15625 193.122284 30105.160156 195.137848 17305.765625 196.124771 6783.526855 197.132767 7977.409668 199.147858 14332.287109 201.163574 40915.601562 203.142975 14538.74707 203.179337 15512.30957 207.137329 20266.853516 209.152924 8766.487305 211.147644 43209.140625 213.162476 7975.853027 215.145081 7341.26123 215.179382 54678.59375 215.198456 2463.94458 217.195023 13488.831055 221.153152 30792.572266 225.163254 25278.921875 229.158691 18964.892578 229.195023 20958.423828 233.153488 5331.337402 235.168655 22540.154297 239.179855 5535.123535 243.174637 16570.705078 243.210434 11314.009766 247.168716 64535.789062 249.183487 16806.109375 257.189178 7802.042969 257.22583 6736.462402 261.18457 56980.941406 275.200562 25545.966797 297.21817 3757.063232 301.216339 4485.495117 311.272583 23694.722656 321.258087 18403.015625 339.268463 29613.3125 357.278137 212416.453125 538.351501 23410.023438 556.36261 563039.75 END IONS BEGIN IONS TITLE=CCMSLIB00016341981 PEPMASS=556.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO6/c1-19(4-11-29(37)38)24-9-10-25-30-26(13-15-33(24,25)3)32(2)14-12-22(17-21(32)18-28(30)36)34-27(31(39)40)16-20-5-7-23(35)8-6-20/h5-8,19,21-22,24-28,30,34-36H,4,9-18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21+,22?,24-,25+,26+,27?,28-,30+,32+,33-/m1/s1 INCHIAUX=NCRQMLGWFBYHNA-OFYKYYPPSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341981 SCANS=314 54.88353 3091.498779 55.055038 7391.574707 59.8167 7500.649414 60.081669 2676.330078 61.817989 21036.394531 67.05484 14470.455078 69.6185 2952.105469 79.054611 9611.274414 81.070488 34999.140625 83.049637 3857.934326 83.085983 12983.952148 84.045532 3061.200439 85.065376 7852.354004 91.054497 17612.974609 92.552338 21623.134766 93.070328 31107.208984 95.049309 3222.466553 95.085991 45764.714844 99.044441 4376.789062 101.059807 4835.862793 105.07029 38650.207031 107.0858 50329.890625 109.064972 2947.273438 109.101379 49554.042969 111.48732 3030.594971 117.694267 3294.601074 119.049423 27917.759766 119.085648 45688.6875 121.101341 44316.59375 123.044037 45755.773438 123.080643 4833.314453 123.117012 7526.818848 131.085602 12909.829102 133.101028 49955.816406 135.116669 49953.878906 136.075592 141128.671875 136.08606 7102.925293 137.095901 3506.054443 143.085831 3988.288574 145.100998 29395.667969 147.043808 22110.273438 147.116669 63478.109375 149.095734 5946.351074 149.132431 39679.804688 153.090652 5247.125 155.085526 5712.572266 157.10112 7297.54541 159.116699 28632.177734 160.054642 3121.085693 161.096268 3626.269531 161.132172 48322.597656 162.591904 3802.454834 163.112152 7809.025879 163.148026 22932.298828 165.054443 161422.28125 167.105148 4303.491211 169.100891 7813.742188 171.116501 6784.943848 173.132202 16914.224609 175.111465 6015.354492 175.14801 28125.533203 177.12767 7851.030273 177.164368 5595.073242 181.121948 6581.476074 182.068253 2771.719727 182.080963 258940.78125 182.104782 4371.144043 183.116867 7146.790039 185.132736 9469.350586 187.148209 19980.84375 189.127502 4958.402344 189.163971 7154.9375 193.122223 10136.522461 195.137756 15448.615234 197.132797 4577.590332 199.147858 7464.619629 201.16333 21185.832031 203.142929 8474.704102 203.17955 7926.687012 207.137939 9121.389648 211.14798 20539.824219 213.163879 3951.418701 215.179031 35970.484375 217.195038 6220.562012 220.098038 4419.624023 221.153839 18538.480469 225.164001 5778.617188 225.251953 3946.945801 227.177002 3825.789551 229.159134 9129.487305 229.194717 15335.636719 233.153656 6007.160156 235.169083 7078.09668 239.17868 4038.92749 243.173843 5698.547852 243.210663 5326.6875 247.168655 27462.263672 249.184738 7703.341797 253.926971 3743.116943 261.184509 24029.326172 275.200439 13648.041016 311.272919 4754.17041 321.257019 11114.666992 339.268219 9830.511719 357.278564 95316.164062 357.324371 3825.463135 492.347076 10447.682617 515.292419 5587.929688 515.359314 4561.312012 538.352417 146970.65625 538.435913 5494.687988 556.362427 373467.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016341982 PEPMASS=492.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 INCHIAUX=BJOLTFLFRLZFRM-GYNDMXCHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341982 SCANS=315 52.70015 8563.246094 52.706188 4123.400879 54.701172 2987.282471 54.707321 6923.662598 55.055019 8338.289062 56.050209 4612.537598 62.934052 2795.393311 67.054901 13032.579102 69.07058 6949.481934 72.077904 3068.351074 72.081497 31321.412109 79.054764 11889.882812 81.070534 45599.269531 83.085938 14909.004883 85.065231 8024.556152 90.037727 51513.117188 91.054642 10919.882812 92.548126 8012.151855 92.554703 11993.023438 93.070259 35222.105469 95.085991 55590.144531 97.065666 3781.008545 99.044579 8397.620117 101.060081 8973.475586 105.070221 38412.792969 107.085831 49812.082031 109.101357 55171.460938 111.324211 3269.111328 116.070953 5136.008789 117.069443 4067.114502 118.03231 95074.21875 118.079674 1850.647217 118.086388 74424.710938 119.085617 49342.703125 121.101257 51580.109375 122.90918 3259.927734 123.08017 6114.363281 123.116676 8889.944336 127.074966 7106.436523 130.855438 2897.330566 131.085312 12054.418945 133.101135 58224.066406 135.080475 4697.013184 135.116699 59665.46875 137.132263 4221.141602 143.085251 7679.285156 145.101074 25125.591797 147.079803 3998.704346 147.116577 76138.460938 149.095917 6604.204102 149.132324 51810.785156 153.090988 7409.964355 155.085541 3505.896729 157.100677 7105.177734 159.116531 27646.128906 161.096069 7019.767578 161.132248 60615.890625 163.111496 4625.897461 163.147827 34419.21875 167.106735 7024.503418 169.100784 9896.217773 171.116058 3946.95752 172.862518 3114.200684 173.13266 19530.46875 175.111694 8627.933594 175.148041 35308.621094 177.127014 9587.779297 177.163254 9383.899414 181.1008 3039.845215 181.121964 9114.155273 183.116699 9070.736328 185.132233 11127.619141 187.111893 4229.284668 187.147751 20286.923828 189.126984 5672.553711 189.163528 13854.228516 193.12207 17521.595703 195.137726 18579.439453 197.132797 4382.057129 199.148712 4247.199219 201.163834 31738.333984 203.143326 7806.120605 203.179138 11715.46582 207.13765 15315.613281 209.133133 3622.128418 209.152222 3898.143066 211.147827 22735.662109 213.163239 6601.816895 215.144302 5491.885254 215.179047 50208.347656 217.195465 7490.436523 221.153076 25981.714844 223.169403 5984.689453 225.163467 11485.826172 229.159042 15678.614258 229.193939 14453.219727 233.153442 4243.660156 235.16922 13207.804688 243.209976 10419.848633 247.168777 40138.824219 249.185013 12989.360352 257.190674 5128.903809 257.22641 4671.441895 261.184509 26990.792969 275.200073 29592.943359 289.217804 4394.248047 301.214691 8716.44043 311.273285 10199.175781 321.257111 17145.921875 339.267944 14676.658203 357.278015 214824.8125 428.352356 8822.99707 429.22464 10809.163086 446.309265 15641.983398 446.36377 4914.90332 456.290741 4933.960938 472.434418 3650.769043 474.301666 165702.515625 474.358337 69398.867188 492.308716 27154.892578 492.365997 136023.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016341983 PEPMASS=492.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-keto-deoxycholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-19-10-12-28(4)18(14-19)15-23(31)25-21-8-7-20(17(3)6-9-24(32)33)29(21,5)13-11-22(25)28/h16-23,25-26,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t17-,18+,19?,20-,21+,22+,23-,25+,26?,28+,29-/m1/s1 INCHIAUX=BJOLTFLFRLZFRM-GYNDMXCHSA-N PUBMED=3-ox-deoxycholicacid_Amine_batch1_P6_A1_2.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341983 SCANS=316 50.147049 6894.083008 54.707401 53435.722656 55.055038 30624.300781 58.06543 4052.594971 58.987389 3864.00708 66.943001 4461.095703 67.055061 37728.769531 69.070396 18050.482422 72.081459 366524.09375 72.0849 5609.253418 72.085617 10059.323242 76.040009 31714.708984 79.054817 38988.054688 81.070457 127334.273438 83.049263 9249.620117 83.086029 40484.765625 85.065277 13539.855469 85.939407 4407.528809 88.726852 4418.62207 90.095779 4514.134766 91.054672 29874.419922 92.549767 26418.076172 92.556229 9051.822266 93.070297 93646.867188 95.085938 145381.6875 96.08934 9440.78418 96.167999 4815.089844 97.101547 6497.672363 97.711678 4553.8125 99.044327 21170.603516 101.059776 29004.486328 105.070183 111102.375 107.085739 146809.765625 108.089111 7165.988281 109.064987 12022.660156 109.10141 159987.21875 116.070747 12285.679688 117.070099 14762.395508 118.031921 13032.058594 118.086349 605020.5 119.085617 144147.65625 121.101196 132757.75 122.10434 7280.814453 123.080544 13265.749023 123.116852 36058.210938 127.075447 12907.444336 129.069305 5567.436523 131.085312 37819.859375 133.091202 11983.795898 133.101074 165704.203125 134.1035 7318.527832 135.080231 10004.957031 135.116699 162078.1875 135.127213 6176.46582 135.188705 5997.077637 136.119385 8501.329102 137.095932 11850.763672 137.132294 12999.128906 139.075302 13873.667969 141.091293 6696.90332 143.085892 14455.162109 145.100845 69675.726562 147.116547 202268.609375 148.119965 10097.459961 149.095596 19088.251953 149.132294 115887.070312 150.134903 5455.191406 151.111511 6676.132324 153.09082 22318.626953 157.100998 20302.548828 159.116669 79663.75 160.121658 5667.923828 161.132278 153118.890625 161.145004 11063.134766 162.13591 8265.806641 163.111618 11543.458008 163.147964 89769.023438 165.090805 8858.833008 167.106613 18639.986328 169.101379 30915.650391 171.117218 16178.290039 173.132324 55021.660156 175.111923 21503.294922 175.147751 84865.101562 177.127594 21076.916016 177.163498 20245.757812 179.105972 9920.267578 179.651779 5082.072754 181.121918 28156.669922 183.116989 14472.84082 185.132538 25124.277344 187.11235 9338.711914 187.147995 47298.007812 189.127304 17432.974609 189.163254 49821.894531 191.106827 10275.213867 191.142502 9273.630859 193.122314 66183.210938 195.137741 50853.082031 196.124512 12072.466797 196.140244 5932.28418 197.131958 18547.919922 199.148117 21599.248047 201.126953 8493.547852 201.163437 100603.84375 202.167267 6578.40625 203.143036 23123.734375 203.178909 23953.958984 205.122162 5895.357422 205.158569 6977.837891 207.13768 40411.699219 209.133774 8045.085938 209.15358 19550.275391 211.148087 77897.78125 213.163071 9047.257812 215.144516 7165.559082 215.179062 106732.507812 216.182648 8520.978516 217.157959 10579.049805 217.194351 27600.380859 221.153076 57929.449219 223.169083 13837.65918 225.163452 37185.800781 227.178619 6698.818359 229.15921 39221.570312 229.194199 38355.332031 233.153397 11284.572266 235.168549 47182.230469 239.17868 12513.250977 243.175293 18391.625 243.210709 22842.808594 247.168808 112550.078125 249.184021 28179.320312 255.211197 6372.967285 257.18988 9036.357422 257.227051 16964.207031 261.184509 112238.523438 263.200409 10687.640625 271.680298 5711.77832 275.200012 58807.582031 276.205109 11341.09668 289.214417 6212.912109 289.364197 6413.322266 301.217163 10724.947266 311.27298 44331.027344 321.257324 42616.199219 322.263123 7035.229004 339.267212 62649.816406 340.271576 6694.508789 357.278168 492973.4375 358.281372 62400.859375 432.311768 8500.501953 433.257141 11248.081055 433.313843 153501.984375 446.363312 6697.444824 450.317963 10313.813477 451.323486 127767.507812 470.10788 5392.187988 474.303467 6001.85498 474.358826 53062.359375 492.367432 1068819.375 END IONS BEGIN IONS TITLE=CCMSLIB00016341984 PEPMASS=468.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO4S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27-10-11-32)12-16(25)13-21(24)28/h15-22,24,27-29,32H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=XXGWCJGWCWQUDO-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341984 SCANS=317 50.033211 485609.75 52.03455 6719034.5 53.820061 184668.84375 55.055038 1265115.75 61.01149 3591698.5 65.615952 221025.78125 67.054817 1185725.5 69.070229 596381.8125 78.037857 17718710.0 79.054817 1796237.375 79.715927 206174.203125 81.066254 300393.46875 81.070473 3725180.25 83.049347 588016.75 83.086143 1230513.25 85.064987 942954.4375 91.050087 190564.65625 91.054688 1832945.875 92.54911 1148690.5 92.555313 558474.0 93.065063 295375.90625 93.070374 3746831.75 95.049217 363777.21875 95.080452 295532.125 95.086021 4383985.0 97.101402 239316.078125 98.341957 240156.0625 99.044167 804996.125 101.054138 268274.8125 101.06015 1879437.0 105.070183 6380495.0 107.079369 369448.0 107.085869 5816708.0 107.093147 363955.34375 109.064537 561086.75 109.101372 2802518.25 113.849648 221052.4375 117.069656 956700.3125 117.076897 480081.90625 119.085617 7476363.5 121.064789 251124.015625 121.101334 3613860.75 123.08094 1168201.25 123.116692 998187.1875 127.075287 512344.75 129.069611 854489.1875 131.075928 333478.625 131.085495 5083182.0 133.101105 6278224.5 135.079971 595342.8125 135.116745 3314293.0 137.095688 300454.375 138.973068 221577.40625 141.089783 327627.34375 142.077499 473172.0 143.085373 3376372.5 144.09317 473707.1875 145.08931 426607.125 145.101074 12531897.0 147.116684 8455032.0 149.095657 909159.1875 149.132599 1549337.375 155.085281 665923.1875 156.093048 420734.25 157.087891 305956.46875 157.101044 5418886.0 158.108536 425162.625 159.103256 371770.0 159.116653 10182337.0 161.132339 4132229.5 163.111221 832736.4375 163.147766 685676.5 165.127213 427838.46875 167.106461 571654.5 169.101135 1832372.0 170.108398 451335.75 171.102676 334013.34375 171.116531 4931800.0 172.123886 293637.28125 173.096436 262209.0625 173.132217 4454044.5 175.111008 725970.875 175.147964 1286485.25 177.126724 848055.25 181.10112 501563.53125 181.121811 662865.75 183.116776 3257096.75 185.095978 496505.4375 185.115753 377751.96875 185.132416 6394516.0 186.139709 521374.09375 187.11171 556119.8125 187.147949 2743535.75 189.12793 370937.125 189.163391 646860.125 191.105545 304021.28125 193.122055 959890.3125 194.107773 233540.265625 195.116516 782832.9375 195.136948 642376.875 196.124527 561716.1875 197.132401 2122762.5 198.139404 498563.96875 199.147934 8781820.0 199.17569 261395.078125 201.163437 1374718.75 203.14296 413256.5625 203.175919 249801.921875 205.12088 370064.3125 207.137497 974937.4375 209.132248 2793767.0 211.147629 2987947.5 212.155258 450369.125 213.144119 471279.25 213.163467 7895585.5 213.184113 344197.03125 215.141754 373011.4375 215.178879 1431669.75 221.13353 325772.90625 221.153671 776822.6875 223.147263 997353.9375 223.167282 249177.78125 225.163574 1798410.5 227.143234 2695480.75 227.178894 5099941.5 229.158447 514396.71875 229.194016 291971.9375 235.169113 360444.5 237.163116 964950.75 239.179123 8627878.0 239.19783 166633.6875 241.157455 441074.59375 241.194427 1474220.125 243.174072 402527.53125 245.153412 4312007.0 245.879196 239290.234375 247.168137 2242977.5 251.177673 611389.375 253.195328 339701.40625 254.20256 4160939.75 255.174194 707040.0 255.209976 1889825.25 259.169159 1830965.75 261.184326 1298768.0 263.179596 528816.9375 273.18457 2393922.0 287.200195 547975.5625 295.207458 322242.5 295.240906 509129.84375 299.200165 839728.8125 309.25708 309212.28125 313.215637 1189553.25 319.241791 1410696.375 337.251526 2307897.75 355.262604 32194300.0 372.289429 792629.375 408.308899 593011.75 432.292908 7957774.0 435.80011 249261.328125 450.240356 351809.25 450.303223 9570592.0 450.351166 175407.078125 468.178802 666266.9375 468.205719 651707.375 468.31366 121884280.0 469.315735 311129.21875 478.581512 261784.875 END IONS BEGIN IONS TITLE=CCMSLIB00016341985 PEPMASS=468.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO4S/c1-15(4-7-23(30)31)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27-10-11-32)12-16(25)13-21(24)28/h15-22,24,27-29,32H,4-14H2,1-3H3,(H,30,31)/t15-,16+,17?,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=XXGWCJGWCWQUDO-YBPRPYPBSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341985 SCANS=318 52.034592 2475.933594 76.076248 8017.921875 78.038033 12847.261719 79.054741 4285.768066 81.070488 11815.852539 91.054771 6131.889648 92.551277 19728.376953 93.070084 12655.753906 95.086121 14178.462891 99.044594 3229.430908 101.060143 15223.280273 105.070213 20980.884766 107.085602 18358.025391 107.219803 2467.278564 109.101334 9281.442383 117.069588 4445.822754 119.085648 20467.953125 121.101151 10307.912109 121.532921 2691.720459 123.080383 4048.870605 131.085419 9666.231445 133.101028 22798.394531 135.080261 3685.587402 135.117111 8529.575195 138.194336 2869.647705 143.085312 12264.691406 143.10614 3000.810547 145.101212 32515.078125 146.10495 4511.709961 147.11676 20302.722656 149.133163 4051.734863 157.100922 20372.095703 159.116898 34453.980469 160.120728 3213.20459 161.004211 2977.950439 161.132599 17742.820312 163.111969 4765.271973 163.148224 3583.15332 167.107025 2775.089111 169.101212 8523.547852 171.116684 11003.273438 173.132233 10980.420898 175.111542 2857.69165 175.148499 6340.998535 177.126373 3261.791016 183.116592 6451.612305 185.132721 18463.470703 187.148041 6569.116699 189.127869 2691.424805 196.358521 3078.9729 197.131927 8242.581055 199.148209 23508.917969 201.164871 5584.306152 209.132309 15374.045898 210.138535 3367.874756 211.148361 14181.269531 213.164032 24434.261719 214.167908 3768.7771 215.178925 10489.876953 225.163162 7104.160645 227.143814 17830.345703 227.178909 16687.132812 229.157028 7409.447754 237.163162 2817.655518 239.179245 8865.90332 241.19548 5478.819336 243.174103 2935.446533 245.153992 7023.296875 247.169861 4637.28418 254.20314 4471.877441 255.175781 3431.579102 255.208786 4879.052734 273.184723 3941.511719 275.196106 2642.989502 281.190735 3446.868164 287.199493 4380.225586 289.213165 3112.193115 295.238617 3538.36792 299.198578 3463.37915 303.230713 3806.439209 309.25705 3455.675537 319.241852 18033.621094 337.251282 34934.488281 355.262604 41331.585938 356.266113 14888.645508 357.268585 10502.557617 359.222198 3988.011719 360.367432 3989.02124 397.309479 165321.734375 400.273682 4524.021973 415.319763 36906.726562 450.317841 3339.27002 468.305511 48993.242188 468.360687 29871.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016341986 PEPMASS=512.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 INCHIAUX=RXNUEJRDSVPAQV-BFKZLIPQSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341986 SCANS=319 52.1366 2198.126953 52.920158 3733.477783 56.919971 3322.271484 56.922421 10951.358398 58.99575 2791.425537 67.055023 7322.608887 76.022179 11110.704102 79.055122 6376.635254 79.933937 2616.180664 81.070663 16611.400391 81.074654 3938.594238 83.086311 4732.189453 85.065338 5585.625 86.990601 4267.431641 90.037827 3374.774414 91.036148 3352.801758 91.054649 8490.818359 92.551064 17142.914062 93.070053 15652.982422 94.519257 2767.278809 95.085968 22751.107422 99.044632 3755.731689 101.059837 7790.08252 103.758743 2863.426758 105.000923 10852.412109 105.070053 38317.0625 107.085854 26162.458984 109.101311 11698.530273 115.086159 3885.580811 116.070908 10266.364258 117.070038 6033.458496 119.085709 30743.869141 121.101143 17282.982422 122.027184 208022.375 123.080429 3911.510498 123.117653 5687.618164 129.069855 3315.67627 131.085602 26424.1875 133.100983 24496.927734 135.116714 13820.947266 138.038696 6401.786621 143.085587 14364.884766 144.091721 2999.787354 145.101151 46776.988281 147.11676 41359.566406 149.0961 3339.605713 149.132462 10984.543945 155.085892 4200.864746 157.101212 28693.691406 159.116714 47371.101562 161.132416 24550.09375 163.148178 3082.44043 167.107162 5663.239258 169.101151 9072.407227 171.117035 25577.632812 173.132278 18731.273438 175.111771 6364.72998 175.147858 4420.632812 177.127533 3982.742432 181.122589 6423.099121 183.116516 17350.210938 185.132751 29418.857422 187.147919 12476.579102 189.127945 3694.811035 189.164825 3416.936035 193.122101 3276.543701 195.116531 5583.724609 196.12413 3706.123779 197.132812 8229.987305 198.139603 3896.69043 199.148178 37390.777344 201.163635 11167.844727 203.18103 3090.706299 205.122864 3590.594238 209.132309 16377.892578 211.147537 13605.685547 212.154846 3236.848145 213.1633 38541.152344 215.141479 3376.022705 215.179352 6870.000488 223.148346 4264.072266 225.163712 7979.206055 227.143829 15847.735352 227.178604 23724.009766 235.167786 4975.516602 237.163834 3711.12085 239.179382 30314.349609 241.193878 8697.5 245.15332 29693.496094 247.169022 11754.147461 254.202576 20242.210938 255.210281 9209.904297 259.169678 11425.791016 261.184235 5256.416504 273.184296 11748.177734 287.200836 5212.350098 299.201233 5028.211426 301.217499 6796.989258 313.214569 8315.048828 319.241699 13036.550781 335.23526 4137.31543 337.25177 19260.744141 353.246704 9946.140625 355.262512 240505.515625 359.285156 4255.212891 373.275482 3694.022705 387.223755 2934.613281 476.280914 67747.28125 485.55069 3565.963135 494.291443 49141.496094 512.302917 215583.34375 512.382019 6949.846191 END IONS BEGIN IONS TITLE=CCMSLIB00016341987 PEPMASS=512.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 INCHIAUX=RXNUEJRDSVPAQV-BFKZLIPQSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341987 SCANS=320 55.055019 8489.55957 56.92218 4587.702637 56.924709 3188.51123 58.995689 5273.239746 67.054771 8277.267578 69.070572 5206.809082 71.478531 2995.706787 76.022171 24273.046875 79.054802 13518.570312 81.070534 29841.685547 83.049469 3672.635986 83.085899 10389.685547 85.065361 7545.606934 86.990479 7232.578125 91.054932 14969.834961 92.552727 16463.042969 93.07045 35943.164062 95.086113 41358.921875 99.044327 8978.544922 101.060013 13584.357422 104.016571 17496.121094 105.000687 18578.033203 105.070312 57184.863281 107.085861 55049.285156 107.841682 3482.122803 109.065201 6134.013672 109.101517 22906.191406 117.070091 14663.520508 119.085701 79283.96875 119.091789 1898.769287 121.043159 20148.09375 121.101341 28659.001953 121.358917 2670.177002 122.027168 328261.46875 123.080383 11836.487305 123.116791 5329.477539 127.075249 7505.785645 129.069778 12725.236328 129.212845 2883.59668 131.085449 45827.859375 133.101028 62506.410156 135.081024 4828.759766 135.116714 31795.970703 141.342621 3021.503662 142.077484 5278.078613 143.085556 31372.037109 144.093185 3427.047607 145.101135 106780.773438 147.116653 72517.21875 148.118958 3064.333496 149.095886 7528.870117 149.132782 14806.805664 153.090866 6230.334473 155.085175 5446.124512 157.101074 57112.710938 159.116821 121972.304688 159.126801 2241.547119 161.132355 44657.96875 163.110458 4671.038574 163.147934 5123.259277 165.127472 3412.841309 167.105591 6169.447266 169.101212 22162.296875 171.116623 49517.125 172.124207 8261.665039 173.132523 47650.554688 175.11171 7835.144043 175.148331 15771.053711 177.127487 6355.543945 179.105637 4204.827637 179.143463 3447.412842 181.101318 3765.099365 181.122025 11807.814453 183.117096 26973.316406 184.124649 4680.560059 185.096573 4731.742676 185.132492 64317.4375 186.139511 5956.763672 187.111542 4209.918945 187.148041 28435.832031 189.163849 4533.408203 191.107315 3724.602783 193.122467 10931.264648 195.117035 5565.813965 195.137909 6475.134766 196.124557 7598.029785 197.131882 16583.759766 198.139069 3847.864014 199.14801 91741.09375 200.153015 3609.969971 201.163284 20307.951172 203.178711 3341.289795 207.118805 3509.27124 207.138275 9895.331055 209.132278 39120.253906 209.151276 4825.455566 210.139862 4087.488281 211.147629 30089.259766 212.156784 4142.157227 213.128952 3013.437012 213.163483 74422.960938 215.142792 3708.896729 215.179642 21231.873047 221.153305 8820.876953 223.148239 12381.413086 223.168854 3548.409912 225.163483 25440.697266 227.143539 37848.710938 227.178604 49283.800781 228.148621 3407.068359 229.158554 10413.584961 229.195007 3874.782227 233.15358 5231.578613 235.169296 6058.616699 237.164017 9839.272461 239.179001 66076.976562 240.182098 4557.480469 241.158661 7332.197754 241.195129 18538.125 243.173996 10334.820312 245.153717 67668.804688 247.169205 36932.851562 251.178604 4199.471191 253.195282 4926.452637 254.203033 32377.599609 255.173645 4866.522461 255.210266 16106.626953 259.169342 32618.503906 261.184662 26163.476562 273.183929 28346.257812 277.194153 5385.479004 287.200714 7395.200195 295.204742 4108.585449 295.240265 4594.726074 299.201233 8609.947266 309.257263 6904.691895 313.214722 4387.993164 314.475311 3336.10376 319.240875 33588.535156 337.252411 44892.820312 355.262695 712407.625 356.26535 11217.925781 363.853241 3473.224609 373.272797 17937.423828 476.284637 14804.421875 494.301025 7771.999512 512.312927 146812.125 END IONS BEGIN IONS TITLE=CCMSLIB00016341988 PEPMASS=512.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H45NO6S/c1-14(4-7-23(31)32)17-5-6-18-24-19(12-22(30)27(17,18)3)26(2)9-8-16(10-15(26)11-21(24)29)28-20(13-35)25(33)34/h14-22,24,28-30,35H,4-13H2,1-3H3,(H,31,32)(H,33,34)/t14-,15+,16?,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1 INCHIAUX=RXNUEJRDSVPAQV-BFKZLIPQSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341988 SCANS=321 52.970051 2391.821777 53.1269 1941.567139 53.823078 2211.784424 54.19463 2048.633057 56.050201 10003.134766 66.732697 2367.6604 81.070457 3166.256836 92.550423 14364.232422 95.086014 3434.291504 105.070107 6350.568359 107.085533 4042.171143 119.08567 5372.586914 121.101059 2985.922119 122.026947 18128.988281 131.085373 5642.44043 145.101135 5724.780273 147.116608 5406.886719 147.617737 2862.374023 149.131378 2664.103271 157.101227 6867.375 159.116074 4696.481445 169.10144 3015.047119 171.116348 4121.306152 199.150375 3221.93457 261.976227 2716.169434 263.178802 2949.72168 282.796387 2662.544678 299.200897 3369.345459 355.262726 23416.669922 463.013611 3198.3125 512.267029 31914.28125 512.372559 3508.554932 END IONS BEGIN IONS TITLE=CCMSLIB00016341989 PEPMASS=641.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=gamma-Glu-Cys_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H52N2O9S/c1-16(4-9-27(38)39)19-5-6-20-28-21(14-25(36)32(19,20)3)31(2)11-10-18(12-17(31)13-24(28)35)33-22(29(40)41)7-8-26(37)34-23(15-44)30(42)43/h16-25,28,33,35-36,44H,4-15H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t16-,17+,18?,19-,20+,21+,22+,23+,24-,25+,28+,31+,32-/m1/s1 INCHIAUX=OMQYYNXZZAWHCE-SZHBNWMPSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341989 SCANS=322 50.02874 2686.93042 52.004082 2515.514893 66.011147 2789.161377 84.044777 3944.445068 92.551758 21352.201172 95.085854 3570.661133 105.070343 5297.699707 107.085693 6070.767578 109.101707 5334.803223 119.0858 5398.931152 122.027153 26600.240234 123.109413 2906.088867 130.049667 13113.995117 131.085266 6602.461426 133.101181 6833.18457 142.032227 7123.686035 145.101181 9040.649414 147.116364 7382.545898 157.100861 4238.933105 159.116348 5145.246094 161.132202 3332.166016 171.116425 3920.833984 188.037247 8027.626953 199.147614 8256.071289 211.148483 4079.042236 213.163971 5498.681152 229.824814 3518.151367 234.042755 7826.541992 239.179367 6263.126465 251.069656 25566.501953 355.26239 18117.998047 465.368744 3856.528809 468.313477 6219.104492 605.324219 8310.18457 623.336792 15253.02832 641.34375 55106.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016341990 PEPMASS=570.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO9/c1-15(4-7-25(37)38)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(10-16(29)11-22(26)34)31-21(13-32)27(39)28(40)23(35)14-33/h13,15-24,26-28,31,33-36,39-40H,4-12,14H2,1-3H3,(H,37,38)/t15-,16+,17?,18-,19+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30-/m1/s1 INCHIAUX=RICDWJMFENFNKY-LQWLNOMISA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341990 SCANS=323 51.627548 3149.112305 60.04509 9663.81543 61.372299 11215.513672 63.373539 18115.974609 70.066101 3975.321289 72.045143 27622.486328 72.725418 4214.400879 73.338966 3319.427979 76.020943 3745.840088 79.054962 4582.575684 80.25071 3668.561768 81.070236 9495.359375 83.08564 4031.291016 83.323318 4372.968262 84.040466 4906.195312 84.045067 43101.632812 85.0289 8815.139648 85.065323 4257.613281 90.990303 3559.540283 91.054657 6900.254395 92.550468 17784.314453 93.070328 13643.563477 95.085907 22620.589844 96.044868 3761.648926 98.060463 7887.946289 99.044853 6349.442871 99.172417 3838.748291 105.070099 20384.753906 107.085892 25389.335938 107.176567 3977.814209 109.101517 13416.990234 114.055069 5565.71582 119.085739 34524.183594 121.101082 12658.016602 126.055008 28801.726562 127.038811 7692.470703 131.085434 18020.732422 133.101013 25031.433594 135.116684 9087.095703 141.96637 3911.017334 143.085571 15963.495117 144.065399 48876.261719 145.101212 51455.5625 147.117004 37212.179688 149.096619 5368.983887 149.133331 5359.303711 155.392624 3670.849365 157.100677 23338.669922 159.116623 41243.097656 161.132339 13994.398438 162.022095 8799.306641 162.061996 7378.230469 162.075882 308053.0625 169.099792 8466.886719 171.116852 20389.210938 173.132584 17608.119141 175.914688 4126.505371 179.048309 16341.967773 180.051727 5577.817383 180.086411 92685.875 183.116821 14365.203125 185.132355 29699.740234 187.147675 8865.727539 197.132034 10736.514648 199.148788 26208.71875 209.132462 11675.527344 211.147995 11740.498047 213.163757 27293.623047 215.180756 6604.911621 225.162308 4381.043457 227.142532 15030.037109 227.179306 11913.381836 235.15065 4314.823242 237.165878 6772.590332 239.177979 23636.585938 241.195007 6525.313965 245.153961 15992.729492 247.169266 7663.966797 254.202866 18188.568359 255.210663 7017.358398 259.166992 5269.27002 261.184906 5312.727051 273.184937 10140.796875 312.161194 4634.623535 315.638977 4233.203613 319.241852 7900.726562 332.252991 4810.340332 337.252991 4727.710449 355.262512 98839.023438 356.26535 8346.289062 379.295288 19415.945312 399.299438 30376.566406 417.309784 5100.058594 435.319855 8240.748047 498.319489 7071.18457 516.33374 31385.986328 534.342285 58652.925781 552.352417 230250.328125 570.362671 331722.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016341991 PEPMASS=570.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO9/c1-15(4-7-25(37)38)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(10-16(29)11-22(26)34)31-21(13-32)27(39)28(40)23(35)14-33/h13,15-24,26-28,31,33-36,39-40H,4-12,14H2,1-3H3,(H,37,38)/t15-,16+,17?,18-,19+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30-/m1/s1 INCHIAUX=RICDWJMFENFNKY-LQWLNOMISA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341991 SCANS=324 51.370411 2636.667236 53.965961 2598.000977 54.883251 2445.598633 60.045029 11412.833984 61.37233 3035.211426 63.37352 12126.630859 66.006607 2487.827881 67.054863 4026.7854 67.839684 2855.852783 70.570824 2416.703369 71.479782 2959.120361 72.045258 21310.933594 72.635437 3606.886719 77.876694 3134.627441 79.054832 5633.552734 81.070488 15906.810547 83.086349 3007.124756 84.045052 31821.931641 85.028976 9392.680664 91.054573 6928.769531 92.552757 17757.830078 93.070229 18105.421875 95.086098 18561.119141 96.044746 6819.559082 97.028488 5840.879395 98.060448 5801.40918 99.044533 3477.246826 101.060066 5255.378906 105.070137 24759.736328 107.085854 26199.189453 109.101196 12972.820312 114.055031 6643.616211 117.070168 6368.847168 119.085648 31162.550781 121.101463 14985.614258 123.080917 7192.73291 123.116913 4711.75 126.054878 19061.703125 127.039436 7304.605469 131.085693 18632.306641 131.543732 3018.311279 132.648331 3627.67041 133.101044 22282.273438 135.116608 11570.353516 137.960968 3397.632568 143.085342 20263.802734 144.065659 38694.152344 145.100937 45377.683594 147.116714 33563.613281 149.132309 6528.84375 155.084824 3756.349854 157.100983 25901.140625 159.116699 48179.605469 161.132309 15374.96875 162.061935 7804.980957 162.075928 304515.21875 169.101013 8249.017578 171.116638 21909.050781 173.132919 15335.753906 175.110825 3190.957764 175.147766 6053.516113 180.086487 139344.5 181.122238 5752.066406 183.116867 11577.773438 185.132217 27605.619141 187.148712 9132.110352 193.121979 3888.310791 195.118942 3801.821777 197.132492 7915.755859 199.148148 33906.867188 201.163651 9277.631836 206.19101 3175.73291 209.132751 13560.195312 210.139374 4213.22168 211.148651 12592.348633 213.163254 37171.769531 215.179138 11280.294922 223.147049 5206.509766 225.164337 12137.512695 227.142838 13661.783203 227.17897 17725.560547 229.158676 4402.907227 239.179153 32748.675781 241.195404 8470.907227 245.154099 19020.482422 247.168716 11967.378906 254.203247 19719.154297 254.614075 3434.869873 255.211075 7532.802734 259.169678 11481.822266 261.185089 7404.018066 273.184265 8767.638672 319.24115 6800.453125 337.252869 11072.388672 355.21817 7725.028809 355.262665 176370.421875 373.273254 4740.259766 439.169952 3809.750244 516.338928 4043.187256 524.352844 6447.039551 552.351685 96592.757812 570.362793 212306.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016341992 PEPMASS=526.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H47NO6S/c1-15(4-7-24(32)33)18-5-6-19-25-20(14-23(31)28(18,19)3)27(2)10-8-17(12-16(27)13-22(25)30)29-21(9-11-36)26(34)35/h15-23,25,29-31,36H,4-14H2,1-3H3,(H,32,33)(H,34,35)/t15-,16+,17?,18-,19+,20+,21+,22-,23+,25+,27+,28-/m1/s1 INCHIAUX=DMIGIXJNDDDPQZ-FBVBCIPJSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341992 SCANS=325 51.616058 2139.520996 55.055111 2551.602295 56.333839 2202.20752 67.055061 3141.177002 71.470398 2960.077148 76.980301 2716.432617 77.8507 3029.42334 79.054893 4618.955078 81.070328 7067.574707 83.085983 3736.600342 90.037697 39596.605469 92.548363 9763.482422 92.555061 8907.78418 93.070351 5903.565918 95.085907 9235.114258 101.060051 4891.151855 105.070282 13463.259766 105.525169 2978.598633 107.085709 11866.53125 109.101448 9019.665039 109.538422 2765.054688 117.070129 3063.14917 118.03241 17655.412109 119.085541 18113.740234 121.101334 5838.088867 131.085464 11204.3125 132.442307 2920.431396 133.101135 15590.584961 135.117279 3361.004395 136.042542 139854.9375 136.053131 5763.467285 143.085648 7030.12793 145.101028 28625.548828 147.116318 20495.859375 153.091736 3352.450439 156.093445 3022.783203 157.101059 14166.765625 159.116837 21832.644531 161.132095 10562.582031 169.100937 6338.362305 171.116684 11485.539062 171.33139 3016.383545 173.132431 10376.77832 175.147797 4243.290039 183.116837 9138.788086 185.132431 15124.914062 187.148422 7550.884277 189.164398 2730.499756 197.132309 5183.470215 199.148254 20379.386719 201.163467 3428.899414 209.132431 8917.277344 211.148071 7641.29834 213.163177 24676.46875 215.179474 5161.508789 225.164413 6360.785645 227.143066 8376.076172 227.179291 9772.429688 239.179855 13685.915039 241.195374 5625.350098 245.152985 15021.693359 247.168991 7006.426758 254.201859 9234.161133 259.168579 9109.389648 261.184021 6192.243652 273.183655 6568.315918 292.175079 3081.505615 319.240997 8771.980469 337.251434 9395.016602 355.217804 6429.986816 355.262512 145126.5625 373.272156 4461.463867 466.170471 3669.898682 490.296417 8922.412109 526.319031 51228.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016341993 PEPMASS=423.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C24H42N2O4/c1-13(4-7-21(29)30)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26-25)10-14(23)11-19(22)27/h13-20,22,26-28H,4-12,25H2,1-3H3,(H,29,30)/t13-,14+,15?,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=PJEOMSSJULDZCX-HSGLXPIBSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341993 SCANS=326 54.332531 487464.15625 67.055206 635760.6875 77.277802 502154.75 79.054657 1266091.0 80.89064 498838.625 81.070396 2245612.25 83.085823 1082104.875 85.065376 731302.0625 91.054497 1436892.75 92.550049 3980820.5 93.070312 2179581.75 95.085869 3294298.0 99.044296 728351.625 101.059853 1699395.625 104.246117 681516.375 105.070129 4646594.5 107.08609 2679340.25 109.101303 1403754.375 117.070312 1194471.125 119.085762 4977538.5 121.101532 2864219.5 129.069763 892392.9375 131.085419 2498511.25 133.101105 3739830.0 135.116699 2371747.5 135.826431 548853.375 143.085587 2378604.0 145.101166 7328711.0 147.11676 4711788.0 149.132095 953119.6875 155.085083 707622.8125 157.100891 3601103.0 159.116516 6110597.0 161.132248 3496967.25 167.107376 852326.9375 169.101013 1464516.125 171.116791 3268572.25 173.131805 2606888.75 175.147827 1359298.375 177.125854 554160.9375 181.123108 651931.0625 183.116379 2304850.5 183.266479 543193.4375 185.131958 4143496.0 187.111526 547680.3125 187.148087 1988838.5 191.106918 593785.4375 193.122482 1066963.25 195.117386 593266.0 197.132416 1593776.625 199.148148 5654334.0 201.163712 1137425.875 207.138123 1087381.0 209.132111 2064512.0 211.148376 2517342.25 213.163055 7062820.0 215.179169 1523465.25 221.153885 1021411.75 222.137039 583102.875 223.14743 809725.6875 225.162796 1274169.5 227.142456 2944399.0 227.178772 3196593.25 229.159409 898093.375 235.169083 820454.875 237.164337 1142668.125 238.692688 568469.5 239.179123 3551165.75 241.194962 2203183.25 245.152893 4528742.5 247.169891 2156947.5 249.184097 857841.0 251.179184 592078.8125 254.202896 2368427.25 255.210297 1137961.375 259.168976 2297966.25 261.184753 3175072.75 273.183838 1640956.75 293.225372 625050.875 295.239868 651167.6875 301.217438 897039.625 311.202118 876119.375 313.216095 1488242.625 319.240845 2476431.25 337.252655 2798344.5 353.246185 1200682.0 355.262573 53440460.0 370.27359 5399444.5 387.24704 744452.6875 387.299866 43440388.0 388.283539 1308671.25 405.311005 18595912.0 406.30545 593240.9375 423.321075 62272312.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341994 PEPMASS=423.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C24H42N2O4/c1-13(4-7-21(29)30)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26-25)10-14(23)11-19(22)27/h13-20,22,26-28H,4-12,25H2,1-3H3,(H,29,30)/t13-,14+,15?,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=PJEOMSSJULDZCX-HSGLXPIBSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341994 SCANS=327 55.054901 1396428.25 57.264309 494426.34375 61.19165 489156.0625 67.054619 1701547.125 79.054703 2291806.25 81.065781 777252.1875 81.070427 5417193.0 83.049828 775087.5 83.085869 1857358.875 84.041008 605022.875 85.065086 1354884.0 88.813721 670349.375 91.054863 3107368.5 92.548424 1168608.875 92.554657 2006571.625 93.070312 4579135.0 94.747063 594476.1875 95.085907 5415360.0 97.206802 678318.9375 99.044403 1207214.625 101.059883 2564521.75 103.17643 630670.875 105.070129 7569517.0 107.079422 719679.375 107.085861 7919887.0 109.064743 666337.125 109.101562 2983432.25 117.069809 1939042.25 119.077698 931170.75 119.085617 10680604.0 121.101112 5597823.0 123.080231 1625382.625 123.116898 1187088.875 127.075401 1142306.375 129.069763 895449.0625 131.085464 6923923.5 133.101028 8939055.0 133.52739 579670.5625 135.080124 635726.625 135.11673 4251245.5 143.085663 4743334.0 145.101166 14164475.0 147.116745 9795831.0 149.095703 1023957.75 149.132187 2138638.75 153.090897 768217.6875 155.084824 637357.8125 157.101227 6949061.0 159.116776 15119267.0 161.132385 6363162.0 163.111053 677328.4375 163.147842 759404.625 167.106445 1038343.5625 169.100723 3021073.5 170.108078 765269.3125 171.11673 6351956.0 173.132568 5050533.5 175.147949 1873569.5 177.089157 697401.4375 177.12738 1148641.875 181.122406 1018434.875 183.117142 3829843.75 185.095596 1000062.5625 185.13237 8899054.0 187.148071 4133847.5 193.121902 1494624.0 195.117706 599896.8125 195.137024 823570.5 197.132523 2491930.75 199.147964 12333393.0 201.16333 2857276.0 207.137329 1422200.125 209.132889 4303884.0 211.148254 4644809.0 213.163528 13633194.0 215.142441 722172.875 215.17894 1850785.625 219.143265 576488.875 221.153214 1486331.0 223.148285 1354158.625 225.163345 2837627.25 227.143799 4018606.0 227.179001 7121720.5 229.158081 1746719.0 233.152466 1293321.625 237.162811 1448449.625 239.179382 8956202.0 241.157425 1221379.625 241.194992 2828518.5 245.153015 9575720.0 247.168549 5501425.5 249.185303 630585.6875 253.196396 1127637.5 254.202545 6418991.5 255.172394 1283442.875 255.210144 2534625.25 259.168793 4507440.0 261.184753 2740526.25 273.184174 4077336.75 275.200989 659438.6875 287.201233 1362079.375 293.224854 641138.875 299.201508 1403698.125 319.240753 5079711.0 337.251892 9005557.0 355.262756 128747976.0 373.272034 4256872.0 387.30127 734395.5 423.32132 25447286.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341995 PEPMASS=516.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H49N3O4/c1-18(5-8-27(36)37)22-6-7-23-28-24(15-26(35)30(22,23)3)29(2)11-9-21(13-19(29)14-25(28)34)33(4)12-10-20-16-31-17-32-20/h16-19,21-26,28,34-35H,5-15H2,1-4H3,(H,31,32)(H,36,37)/t18-,19+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=QZGFKMURGGRQPH-SMXHYROPSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341995 SCANS=328 55.055031 16567.916016 56.17305 5152.508301 57.372231 27991.230469 57.375389 207442.046875 67.054947 15470.295898 68.046898 5070.045898 68.050011 26994.734375 69.299507 5080.650391 73.396477 5475.124512 79.054871 27574.976562 81.07048 50404.925781 82.065804 9605.327148 83.086082 13484.120117 85.065353 5873.624512 91.054802 21747.386719 92.547981 14485.169922 92.554382 29702.777344 93.070282 53346.667969 95.086067 58340.601562 97.076447 155226.734375 99.044296 9131.810547 101.059929 12442.416992 101.481644 5534.655273 105.070198 70272.453125 107.08577 86902.835938 108.718803 5646.427734 109.076309 1520538.875 109.101173 44480.210938 109.615593 5042.970215 115.794899 5296.042969 117.069946 22067.240234 119.085747 113472.867188 121.101532 43872.691406 123.08049 13851.217773 123.117126 12837.46875 126.08371 16611.777344 126.102638 2213621.0 127.074577 7129.981934 129.069977 12361.412109 129.092087 9366.450195 130.078018 9530.65625 131.085587 55183.835938 133.101059 88966.453125 135.080307 7752.40625 135.116867 35392.308594 137.096207 5766.458496 143.085449 39947.484375 145.101013 147815.734375 147.116745 114908.335938 149.095993 7046.790527 149.132568 13030.861328 155.085175 6815.109375 157.100998 69526.765625 159.116806 109335.757812 160.123489 6442.126953 161.132477 45266.820312 163.111938 7466.686035 169.100571 37108.96875 171.11644 72051.898438 173.132706 50986.539062 175.112122 7284.245117 175.148453 14701.579102 181.09996 5557.45459 183.116623 47294.363281 185.132431 72897.46875 186.140289 7187.814453 187.111252 8085.914062 187.147781 38297.34375 193.122696 6893.14502 195.117752 5276.562012 196.125198 9866.204102 197.132629 23165.591797 199.147964 87419.117188 201.163712 26965.748047 203.141785 6904.573242 207.138153 8673.619141 209.133575 25799.634766 211.147919 41804.226562 213.163574 69139.234375 215.161438 5877.779297 215.179871 15836.853516 223.147873 5950.28125 223.582001 6005.351562 225.164001 23203.582031 227.143188 25866.179688 227.178406 46606.992188 229.159256 9399.363281 237.164673 9528.842773 239.179016 105035.25 241.158768 8620.513672 241.194565 16082.320312 243.171829 5862.900391 245.153473 24417.486328 247.168274 32876.449219 253.19487 8400.331055 254.202637 55811.617188 255.211777 11703.013672 259.169922 18743.982422 261.18512 18027.734375 273.185425 16604.835938 287.200073 7071.957031 319.242767 13685.385742 337.253143 14253.614258 355.262817 142830.53125 355.304382 10517.923828 403.347046 6290.049805 403.617737 6694.322266 480.35791 11301.666992 498.367523 22258.636719 516.21814 24906.349609 516.37915 3944711.0 517.382568 21469.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016341996 PEPMASS=516.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H49N3O4/c1-18(5-8-27(36)37)22-6-7-23-28-24(15-26(35)30(22,23)3)29(2)11-9-21(13-19(29)14-25(28)34)33(4)12-10-20-16-31-17-32-20/h16-19,21-26,28,34-35H,5-15H2,1-4H3,(H,31,32)(H,36,37)/t18-,19+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=QZGFKMURGGRQPH-SMXHYROPSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341996 SCANS=329 57.372311 16439.666016 57.375359 122498.726562 61.335709 5069.818848 66.148888 5977.229492 67.054787 5937.652832 68.050201 15015.091797 70.112007 5651.15918 75.849617 5348.697266 79.054878 8045.3125 81.070457 14698.262695 91.054741 12836.782227 92.552254 29340.794922 93.07032 20843.095703 95.085968 28543.011719 97.076523 157539.65625 99.043983 7046.702148 105.070183 29592.615234 107.085869 35842.59375 109.068466 12209.726562 109.076332 599426.5 109.101753 20281.300781 119.085854 34433.554688 121.10157 20518.796875 124.087196 10273.720703 125.530724 6552.253418 126.102676 789714.0625 129.09256 9612.657227 131.085709 21195.003906 133.101212 24643.417969 135.116959 7414.399902 143.085526 15561.373047 145.101044 55980.453125 147.116684 29902.033203 157.101273 26584.804688 159.116638 43553.785156 161.132507 18558.429688 163.112686 7333.86084 169.101639 14145.69043 171.11676 30714.488281 173.132324 21264.859375 173.148529 6921.038574 175.148361 7381.502441 183.116867 16636.564453 185.132004 30882.523438 197.132538 13857.509766 199.14798 30651.214844 209.132645 17209.722656 211.147324 13757.81543 213.164001 20368.041016 227.143936 8556.46875 227.178665 13391.601562 239.178253 48700.128906 245.153503 6205.121582 254.202744 10533.933594 328.61319 7355.919922 355.263611 25446.216797 384.289368 10748.69043 480.359192 32236.660156 498.368683 123066.8125 516.379211 2304988.25 533.490906 11008.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016341997 PEPMASS=560.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H49N3O6/c1-17(5-8-27(37)38)21-6-7-22-28-23(14-26(36)31(21,22)3)30(2)10-9-19(11-18(30)12-25(28)35)33-24(29(39)40)13-20-15-32-16-34(20)4/h15-19,21-26,28,33,35-36H,5-14H2,1-4H3,(H,37,38)(H,39,40)/t17-,18+,19?,21-,22+,23+,24+,25-,26+,28+,30+,31-/m1/s1 INCHIAUX=QGZINTDRECGWAG-BSJFEKDKSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341997 SCANS=330 57.159409 2190.721191 59.401569 2479.428955 62.260052 2242.445557 62.262859 6261.09668 63.35146 2735.182861 63.659431 2297.750244 66.786087 2455.886719 74.780403 2533.304199 77.138992 2508.083984 79.068604 2709.569092 83.060799 7486.510254 92.553932 10689.417969 96.068672 11357.477539 97.076424 33158.554688 108.614693 3071.887695 108.985298 2792.062988 109.076241 29922.355469 110.071213 3404.598145 124.086899 36468.941406 126.102837 19569.740234 145.101212 3914.878174 153.065704 17252.871094 159.115997 2922.676758 170.092194 13520.973633 287.338928 3638.108154 355.263519 9373.326172 472.360077 3122.772705 480.357574 19661.234375 498.367981 7902.047852 516.378052 4392.474121 524.347656 9793.963867 542.356995 18099.796875 560.368896 127351.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016341998 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C27H47NO4S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28-11-12-33-4)13-17(26)14-22(25)29/h16-23,25,28-30H,5-15H2,1-4H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=GEQWXGSVRCWIFL-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341998 SCANS=331 51.59082 24849.123047 53.589378 55858.226562 53.59211 373756.65625 55.05513 30240.783203 56.36718 14163.367188 60.00351 23922.421875 64.878906 17845.298828 67.054932 54463.707031 75.026978 4353146.0 78.522011 15413.43457 79.054848 41188.144531 81.070412 138593.640625 83.086143 39302.902344 85.065407 18562.324219 91.054962 63188.273438 92.053368 498784.75 92.059082 39752.699219 92.548561 42830.355469 92.55481 57348.363281 93.070343 107150.929688 95.085907 133585.453125 99.629982 16260.99707 101.015427 18593.601562 101.060226 36507.785156 105.070122 205878.609375 107.085732 208314.03125 109.101547 84095.609375 117.070107 29193.511719 119.085732 198221.5625 119.568008 18469.136719 120.580406 36038.964844 121.101044 92254.484375 127.075081 19799.705078 129.069946 30443.433594 131.085403 169990.671875 133.101379 172008.046875 135.116409 87741.859375 143.085632 90098.179688 144.094208 18125.384766 145.100952 331192.5 147.116669 214534.765625 149.132523 45105.558594 157.101028 152864.671875 159.116638 293450.84375 161.132202 108750.554688 163.111282 19411.978516 169.101089 43533.253906 170.108566 23325.130859 171.116806 172412.640625 173.132812 120870.539062 175.147964 35252.214844 181.12233 23507.849609 183.117279 78594.515625 185.131943 193241.25 185.146378 24160.355469 186.139328 20535.582031 187.14801 55565.5625 192.404968 22722.048828 195.117752 22213.859375 195.13826 25724.556641 197.132904 81653.507812 199.147903 276566.15625 201.164307 57323.363281 209.132416 63435.34375 211.148529 98082.351562 213.163513 197747.359375 215.180267 27594.546875 219.138779 24676.945312 223.147385 21304.714844 225.16304 47080.042969 227.142899 77220.851562 227.178452 117789.570312 229.158707 31515.822266 237.162918 33453.109375 239.179001 303138.90625 239.717163 20962.453125 241.194962 35612.242188 245.153107 119253.976562 247.170059 42300.550781 254.202042 159914.546875 255.172928 21617.871094 255.21022 39523.757812 259.169037 45781.667969 261.18457 26282.808594 273.183929 36883.003906 287.200623 24431.056641 313.214325 25483.058594 319.241089 63558.207031 337.25238 48870.210938 355.262451 689337.25 372.290741 34427.679688 429.309113 101090.101562 446.307709 174346.484375 458.252106 19217.615234 464.318878 405187.9375 482.186157 43273.421875 482.329224 7503472.0 END IONS BEGIN IONS TITLE=CCMSLIB00016341999 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C27H47NO4S/c1-16(5-8-24(31)32)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28-11-12-33-4)13-17(26)14-22(25)29/h16-23,25,28-30H,5-15H2,1-4H3,(H,31,32)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=GEQWXGSVRCWIFL-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016341999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016341999 SCANS=332 51.595039 4150.979492 53.59206 27195.679688 53.59618 13446.302734 55.055099 5984.628418 56.050251 3874.143555 67.054962 7625.546387 69.070663 3702.063965 70.069794 2718.974365 72.03138 2558.378662 73.076637 14235.057617 75.026993 263460.46875 78.430473 2834.667725 79.054771 12202.084961 81.07061 21858.755859 83.086029 7741.98877 85.065063 5270.765137 91.054764 14889.110352 91.087097 116480.734375 92.053383 76859.304688 92.084412 4723.194824 92.090347 14454.852539 92.549278 13718.549805 92.555511 5600.275391 93.070389 30554.830078 95.08596 32469.771484 99.044456 6477.860352 101.060097 12084.74707 102.918907 2877.669189 105.070129 38524.125 107.0858 39655.882812 109.064873 3138.259277 109.101387 20247.154297 117.06987 11997.545898 117.802589 2862.671631 119.085663 49323.273438 121.101227 27640.064453 123.080681 4882.505371 127.075249 4130.157227 129.069916 5723.729004 131.08577 32593.527344 132.088669 3375.14624 133.101257 40211.34375 134.104965 3680.755127 135.116608 21106.152344 137.096344 2941.537354 141.069229 3493.643555 143.085236 24043.910156 143.478027 2911.736328 144.092667 5543.404785 145.101166 81623.203125 146.105026 4159.403809 147.080582 3594.066895 147.116669 57138.828125 148.119995 3292.015381 149.132416 9345.473633 155.084427 4549.248047 157.100815 38761.046875 159.116653 69591.96875 160.121796 3545.432129 161.132156 27151.662109 163.147812 3590.05957 169.101105 12761.136719 170.705658 3158.229492 171.116455 30374.0625 172.121567 3121.838379 173.132492 29638.330078 175.111908 6026.932617 175.147614 9150.585938 177.127533 3367.010498 181.104706 3370.84668 181.122513 9932.548828 183.116714 19956.238281 185.132446 40871.734375 187.148239 21215.154297 189.163834 4159.072266 191.10614 3268.183105 193.121902 5540.328125 195.116959 5513.131348 195.137802 6550.958008 196.124008 3508.549072 197.132187 19021.929688 199.147827 61966.921875 200.152252 3296.024902 201.164108 12212.844727 207.138062 5502.839844 209.132263 24279.013672 210.139648 4538.429688 211.147827 20730.427734 212.151978 6365.376465 213.1633 50075.171875 214.16687 4604.483398 215.179443 11965.551758 223.148529 4529.915527 225.163422 18017.478516 227.143723 22301.265625 227.178757 35751.914062 235.147812 5156.098633 237.163086 9373.233398 239.179062 44974.554688 240.181885 5448.776855 241.158249 4359.305176 241.194595 8473.558594 245.153244 37822.808594 246.158966 3765.506104 247.169022 25136.580078 254.201889 25250.429688 255.209686 12228.107422 259.168243 20666.445312 261.183441 15214.248047 273.18457 11766.192383 281.192841 3643.507568 295.207977 3594.694824 295.243622 3879.664795 299.199738 4126.268555 309.258148 3467.308594 318.230408 4402.474609 319.242249 17114.533203 337.251953 20781.710938 354.249725 4894.013672 355.262604 281645.9375 356.265106 23093.064453 371.276245 9907.819336 376.128967 3707.634033 378.562775 3640.835205 444.262634 3311.882568 446.347015 44533.074219 464.356506 56881.214844 477.68689 4212.643555 482.329254 373646.9375 482.374023 102844.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016342000 PEPMASS=521.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=NHUJMZMYWGFIOP-MWCFDVAWSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342000 SCANS=333 56.078529 2125.271973 57.932388 5376.949219 64.740883 2276.716309 66.986511 2369.871338 67.37532 2381.865723 67.433769 2239.294189 72.081444 4921.561035 91.055023 3401.705811 92.550423 13498.125977 95.085907 5371.658203 96.164749 2446.971436 107.085922 5464.135742 114.091591 47926.464844 119.085587 4232.501465 131.11795 38579.96875 135.117035 3247.486328 142.804031 2672.913086 143.085571 3458.515381 145.101318 7466.570312 147.116699 5776.041016 150.126022 2830.391113 152.45639 3100.418701 157.100967 5093.325195 159.116669 7699.745605 171.117355 4759.460449 173.132462 3055.900635 191.124329 2645.164795 199.149048 5136.506836 211.149429 4164.400879 213.732849 3003.481445 223.378433 2771.756592 227.143509 3974.628174 227.178787 3881.248779 229.588348 3249.717773 241.585709 3012.758545 265.267792 2922.491699 273.185699 3562.791504 296.476227 2864.407227 355.262634 11863.550781 419.105927 3094.020508 465.367798 3412.219971 468.318787 5153.904785 485.373749 28668.751953 503.383759 26115.833984 521.394226 145308.5625 521.47467 3724.370605 END IONS BEGIN IONS TITLE=CCMSLIB00016342001 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=NHUJMZMYWGFIOP-MWCFDVAWSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342001 SCANS=334 55.055 9145.536133 57.305531 3727.117188 57.92942 9304.863281 57.93261 87163.484375 57.980831 4346.998047 67.054893 8518.09082 69.070778 5779.34375 69.877296 4142.836914 72.044907 21977.533203 72.077751 7480.586426 72.081482 71860.492188 79.054863 11633.389648 81.070427 22608.921875 83.04985 6439.993164 83.086052 8578.791992 91.05481 11343.06543 92.548889 15182.123047 92.555122 10296.251953 93.070312 27659.648438 95.08577 36805.152344 101.060089 10174.87793 105.070297 44408.710938 105.595032 4007.127197 107.0858 43293.265625 109.064842 7436.605957 109.101479 21398.986328 114.091568 606380.5625 117.070343 8793.874023 119.085777 64071.863281 121.101357 22045.183594 123.080872 9744.763672 128.385056 4573.061035 129.07045 8532.524414 131.085678 45506.363281 131.117844 670013.875 133.101013 41475.492188 135.116608 22197.878906 143.085632 25361.369141 145.100967 87448.984375 147.116653 61810.863281 149.096161 5516.37793 149.132736 14784.132812 155.085602 5535.951172 156.094254 5427.418457 157.100906 41702.328125 159.116608 78842.117188 161.132248 29949.158203 167.107666 6588.837891 168.496643 4448.054199 169.101456 16584.646484 171.115997 31022.257812 173.132187 34724.320312 175.111969 5249.70459 175.147705 8889.974609 183.116577 27637.357422 185.132263 48102.21875 187.111801 5559.004883 187.147995 23128.419922 189.164673 5189.700684 193.122421 7248.46582 195.11763 6337.769531 197.132889 13014.241211 199.147827 60634.648438 201.162827 21127.091797 207.138733 6655.532715 209.132416 15073.043945 211.148056 35823.164062 213.16304 55016.3125 215.17897 13775.49707 223.148499 10761.779297 225.164398 12048.84668 227.143234 23568.554688 227.179489 33983.625 229.159393 7105.374512 237.162186 6075.893555 239.178299 55062.621094 241.158417 5724.434082 241.195633 8816.280273 245.154816 23570.128906 247.169479 23363.402344 254.202286 25964.296875 255.2099 12556.228516 259.168945 13230.3125 261.185211 14895.316406 273.185425 14496.34082 287.200714 4995.826172 319.243042 7850.950195 337.253662 10778.071289 355.262634 176893.203125 398.445221 4803.775879 468.163971 4692.114258 485.373413 66068.125 503.384399 80610.554688 521.394348 1680482.0 521.558289 11431.069336 522.399231 7476.577637 END IONS BEGIN IONS TITLE=CCMSLIB00016342002 PEPMASS=543.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C30H52N2O5/c1-18(7-10-27(36)37)22-8-9-23-28-24(17-26(35)30(22,23)4)29(3)12-11-21(15-20(29)16-25(28)34)32-14-6-5-13-31-19(2)33/h18,20-26,28,32,34-35H,5-17H2,1-4H3,(H,31,33)(H,36,37)/t18-,20+,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1 INCHIAUX=NHUJMZMYWGFIOP-MWCFDVAWSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342002 SCANS=335 50.422409 2098.181885 63.693138 2612.853027 92.549149 10905.914062 92.55545 6624.330078 104.08387 3124.584961 121.052101 5027.01709 121.064911 226918.734375 136.075592 20621.886719 154.647842 2540.44873 180.751343 2742.875732 190.138718 3191.371338 248.980133 3317.60083 417.765228 3202.857666 543.379272 25601.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016342003 PEPMASS=466.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H47NO5/c1-16(5-8-24(32)33)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(28-11-4-12-29)13-17(26)14-22(25)30/h16-23,25,28-31H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=RGJPYNGWUBIDHV-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342003 SCANS=336 51.065842 5809.465332 51.814152 9500.158203 51.816792 115459.75 54.401051 6611.736816 55.054939 15438.447266 58.066002 56117.980469 67.054817 23783.353516 69.070572 9979.976562 76.076393 412670.21875 79.054764 17596.771484 81.070358 48689.585938 82.725327 7385.179199 83.086121 9821.026367 85.065353 11987.166992 90.249977 7077.186035 91.054779 30110.933594 92.552834 40662.96875 93.070297 61278.082031 95.086021 68011.992188 101.059914 29747.978516 101.59597 7321.171875 105.070168 80720.03125 107.085716 82770.835938 109.101517 46774.171875 117.07016 14686.02832 119.085747 95046.179688 121.101334 38304.347656 123.1175 10718.585938 129.069672 15119.426758 131.085403 78504.023438 133.101257 97013.140625 135.081024 10811.556641 135.117004 38643.476562 143.085144 41912.011719 145.101059 158417.1875 147.116714 112609.0 149.096329 7965.796387 149.132858 21260.152344 157.101303 71028.304688 159.116653 133360.546875 161.132507 63023.742188 163.112518 9774.131836 169.10054 39776.851562 171.116592 57774.761719 173.132401 58259.160156 175.14801 14865.981445 181.123001 10616.500977 183.116577 43924.308594 185.132172 82286.78125 187.111008 9534.086914 187.148285 36773.898438 193.122375 22000.115234 195.115936 10438.925781 196.124512 11763.578125 197.132462 19997.111328 199.148254 122747.046875 201.163605 28380.917969 205.121735 11000.884766 207.138443 15456.489258 209.13179 31126.998047 209.151245 7800.255859 211.147949 43498.285156 213.163406 117321.015625 215.180161 13510.517578 221.15358 8225.379883 223.149017 12066.09375 225.16362 27084.007812 227.143784 37691.734375 227.178787 71438.179688 229.158234 18916.511719 237.162872 14225.173828 239.179596 100074.9375 241.158447 12728.771484 241.193741 20115.414062 245.153671 47486.632812 247.169006 46068.953125 253.194366 11410.443359 254.201721 63770.09375 255.174316 8655.499023 255.211014 22909.396484 259.168854 38872.082031 261.185181 36931.058594 273.185333 36146.964844 319.242035 29954.421875 337.252655 28733.052734 355.262726 438708.53125 356.266174 29774.998047 425.327118 8782.21582 430.33139 9195.557617 466.352234 2229436.5 END IONS BEGIN IONS TITLE=CCMSLIB00016342004 PEPMASS=466.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C27H47NO5/c1-16(5-8-24(32)33)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(28-11-4-12-29)13-17(26)14-22(25)30/h16-23,25,28-31H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18?,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1 INCHIAUX=RGJPYNGWUBIDHV-WDXHVMELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342004 SCANS=337 54.903358 2952.435791 57.686779 2299.350098 59.02515 2122.936523 67.135399 2667.255859 69.070518 3518.722656 72.204483 2622.589844 81.070374 8652.487305 85.817818 2646.029785 91.054459 5121.407227 92.550827 13067.441406 93.070328 8100.457031 95.049553 2497.686279 95.085953 11297.825195 97.107033 2700.216553 101.060112 3013.775635 105.070396 16121.109375 107.085533 16402.646484 108.989487 2401.085449 109.101463 10223.871094 110.268341 2404.285889 119.085564 24993.162109 121.101334 19665.40625 123.080727 4589.193359 123.116447 5098.555664 131.085358 12301.37793 133.101196 12928.967773 135.116592 9913.493164 143.085358 9949.012695 145.101013 31655.214844 147.116623 19936.259766 147.330276 2544.132812 149.132401 4198.209961 149.824203 2656.547363 157.10112 19161.744141 159.116806 23038.320312 161.13208 7919.95166 169.101013 10662.862305 171.116104 14261.773438 173.132324 11259.807617 175.147568 4550.103516 181.101105 3583.296875 181.120789 3141.743408 183.11734 16450.119141 185.132599 14912.25293 187.147858 6605.666016 195.115051 3344.521729 196.124802 5759.257324 197.132141 11680.991211 199.147736 17961.083984 201.163223 6244.565918 209.132202 11007.318359 210.139648 4332.812988 211.147354 15994.186523 213.163345 9473.449219 213.717316 2724.86377 223.147308 3830.051758 225.162643 3860.293701 227.142639 10199.827148 227.179169 3586.730713 229.157288 3997.307129 237.162186 4985.484375 239.178406 7805.734375 241.158127 3680.832764 243.137344 4487.907715 245.152985 17714.732422 247.168839 9773.056641 249.186676 3423.508545 251.177307 3517.443604 253.194687 5944.694336 255.209091 3044.291748 257.152496 3157.21167 259.168976 9974.813477 261.184845 6730.907227 265.191895 3645.93457 267.210236 4638.027832 271.168854 10608.4375 273.184357 8319.766602 279.210083 4044.490479 281.224091 2977.470459 285.18454 8098.246582 287.198517 7140.29248 294.233124 3274.354004 299.200378 15498.301758 301.215118 5005.646973 311.200897 8420.947266 313.215576 4275.175781 333.25705 3969.239014 353.247162 15793.173828 355.261749 9939.944336 359.270172 5811.206543 369.278625 47088.707031 377.28183 16442.03125 385.273712 6810.748047 395.239777 4139.555176 395.293854 187968.984375 410.431061 2742.512451 413.304199 115437.46875 486.166626 3087.823486 END IONS BEGIN IONS TITLE=CCMSLIB00016342005 PEPMASS=479.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H50N2O4/c1-17(6-9-25(33)34)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30-13-5-4-12-29)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16,29H2,1-3H3,(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 INCHIAUX=MKNBFBXVTVWAPD-OKRUAAELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342005 SCANS=338 51.370811 3435.640625 51.372929 10358.615234 53.26479 26551.380859 54.5261 2236.632324 56.497631 2481.131348 60.34306 2096.716797 61.20063 2254.348389 62.24963 2355.294678 72.077377 5834.087402 72.081512 215269.53125 72.084793 3641.229492 72.085632 5920.399414 79.054802 3415.240723 81.070419 9325.955078 89.10788 8169.155273 92.54969 11813.020508 93.070389 9855.703125 95.086113 8702.758789 96.089493 2848.636963 99.781387 2614.561523 101.060463 4656.084961 105.070183 11164.573242 107.085938 12274.977539 109.101433 5233.803223 119.085777 17128.066406 121.101227 6615.708984 131.085785 7759.39209 133.101273 12889.37207 135.116699 7363.896484 143.085602 7813.330078 145.100967 23377.171875 147.117004 15414.955078 149.132202 4218.204102 157.101059 9208.257812 159.116592 18844.53125 161.132507 10125.608398 163.112503 3114.321289 169.101578 5577.226562 171.116577 8624.592773 173.132675 10758.208008 183.116608 5403.205078 185.132874 13437.714844 187.14801 7027.799316 191.104828 3166.865479 197.132523 6404.47998 199.147629 15704.132812 201.162247 5010.808105 209.13298 5613.515625 211.148361 8556.467773 213.163818 17112.017578 227.143188 7372.645508 227.180176 8690.211914 239.178925 15400.314453 241.194107 3063.074463 245.15387 9446.834961 247.171143 6051.696777 248.365967 3049.994385 254.202164 5375.312988 273.182922 4213.408203 319.241119 3462.663574 337.251251 5185.492188 338.220825 3371.797363 355.262665 105545.257812 366.213409 3608.816162 372.289124 6853.107422 408.309174 26077.927734 422.378784 3417.737793 444.348724 4351.888184 462.357391 214649.640625 479.26593 29830.955078 479.384186 525131.375 479.52655 3760.420166 END IONS BEGIN IONS TITLE=CCMSLIB00016342006 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H50N2O4/c1-17(6-9-25(33)34)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30-13-5-4-12-29)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16,29H2,1-3H3,(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 INCHIAUX=MKNBFBXVTVWAPD-OKRUAAELSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342006 SCANS=339 51.372742 5037.00293 53.262001 6870.77002 53.26474 37084.582031 56.00705 2818.143799 67.054932 4724.366211 72.081512 280085.5625 72.08503 3853.505127 73.566467 2617.602051 79.05484 9458.580078 81.070503 14280.076172 83.086166 5301.561035 85.065437 7057.157715 89.107819 34236.519531 91.054817 6356.462402 92.548668 5712.769531 92.554581 7809.466797 93.070183 14828.889648 95.086067 18991.960938 101.060127 6400.40918 105.069977 23883.064453 107.085869 26310.080078 109.065277 3159.09082 109.10154 10522.541016 117.070053 5761.180664 119.085762 34092.933594 121.101257 13337.135742 122.419647 2800.359131 123.080688 4760.327148 123.117073 3489.009033 131.085388 18255.982422 133.101334 21814.40625 135.116592 10885.023438 143.085403 11257.052734 145.100922 44597.753906 147.116684 30687.917969 149.132767 4621.723145 155.084656 3081.243164 157.100998 25444.794922 159.116791 45571.601562 161.13205 15481.75 169.101074 9195.792969 171.116241 18337.589844 173.132294 16254.626953 175.147705 5065.447266 179.936417 3335.717041 183.116714 15612.251953 185.13237 25898.441406 187.147644 9709.807617 189.162689 3675.737793 193.121613 4019.134521 197.132278 9729.570312 199.147903 43620.753906 201.16391 8399.830078 207.138275 4665.472656 209.132233 13129.415039 211.14801 16182.917969 213.163376 27417.779297 215.179733 3799.576416 221.154053 4913.738281 225.16362 6775.053223 227.143356 14129.326172 227.178864 17831.212891 229.159271 2794.944824 239.179352 32963.164062 241.195572 5614.993652 245.153946 15847.24707 247.169205 8139.560059 253.197296 3617.795166 254.20401 14172.12207 254.225662 3615.589111 255.210617 6596.594238 259.168549 12713.549805 261.185333 8912.504883 273.184967 8785.833008 291.301941 4192.015137 319.241364 11143.907227 337.25296 8662.788086 355.218506 4760.650879 355.262695 147084.375 373.275238 4121.5 462.357452 91086.554688 474.847351 3541.462402 479.38382 749907.0 END IONS BEGIN IONS TITLE=CCMSLIB00016342007 PEPMASS=552.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-keto-cholic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H49NO6S/c1-5-12-38-16-23(28(36)37)31-19-10-11-29(3)18(13-19)14-24(32)27-21-8-7-20(17(2)6-9-26(34)35)30(21,4)25(33)15-22(27)29/h5,17-25,27,31-33H,1,6-16H2,2-4H3,(H,34,35)(H,36,37)/t17-,18+,19?,20-,21+,22+,23+,24-,25+,27+,29+,30-/m1/s1 INCHIAUX=IFWMEPWFOMLZFI-ZKUUJMADSA-N PUBMED=3-ox-cholicacid_Amine_batch5_P6_C2_2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016342007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016342007 SCANS=340 51.91423 2289.868164 56.200691 2512.799316 60.614738 2762.21582 73.011414 17133.160156 77.115967 2397.240723 77.156258 2462.951904 81.070518 4155.287598 92.550781 14778.036133 93.069977 4392.663086 95.08577 5063.044922 105.070297 7112.788574 119.085487 9237.101562 128.820618 3278.23584 129.13855 3840.59668 131.08519 7643.774414 133.100906 7342.191895 143.085953 6638.5625 145.031677 107163.007812 145.10112 12249.767578 147.116623 8022.911621 157.100677 6271.64502 159.116928 11783.819336 160.533813 3022.564453 161.131851 7437.748047 162.057922 59722.148438 169.101212 3611.419434 171.116531 6319.218262 183.116653 6571.604004 185.132568 5278.327148 199.148148 11037.057617 213.164352 9792.114258 227.143311 3325.762451 227.179581 4385.262695 239.178894 5867.041504 245.153809 4661.519043 254.202469 4980.862305 355.262146 40869.746094 377.396729 3208.554688 408.310883 4920.166016 434.740021 3164.213135 516.311401 8789.459961 534.32196 14015.811523 552.335388 48426.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016357429 PEPMASS=522.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C INCHI=InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1 INCHIAUX=MXVCLKHAABTOEF-VHSKEKAISA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357429 SCANS=1 54.0345 2920.562988 54.036751 11124.996094 54.43922 2296.230713 63.746132 2449.992676 63.87524 2519.160156 67.054878 5077.73584 69.070541 3413.938965 75.055946 21473.230469 76.040123 15889.0 76.04377 3864.074707 81.070343 7591.703613 92.552116 18796.710938 93.036179 2775.04248 93.069992 7342.786133 95.08567 10401.353516 105.069962 11456.703125 107.085587 11915.438477 109.101547 7004.114746 119.085548 15343.22168 121.101181 10537.323242 123.116203 3368.040527 131.085419 5942.911133 133.100662 11844.118164 135.11644 6335.85498 143.08519 8646.005859 145.100967 16168.368164 147.116364 11749.483398 155.084778 6564.081543 157.100891 18478.839844 158.081177 18993.197266 159.116959 17579.251953 161.132004 6802.080566 169.100464 10578.225586 171.116409 17206.070312 173.132767 6691.166992 175.147751 6124.681152 181.100357 4201.964844 183.116364 12129.943359 185.132355 14676.12793 187.148026 6690.764648 196.124603 3389.45752 197.1315 8246.860352 199.147537 22982.890625 201.163406 6347.293945 207.114777 3668.894531 209.131836 31562.353516 211.147858 14916.583984 213.162857 19945.183594 215.180008 3281.105469 223.147949 7243.82373 225.163544 10939.483398 227.142456 18575.726562 227.178375 9044.933594 229.156891 5509.908203 237.163452 4491.849609 239.180298 4969.728027 241.158173 5268.183105 241.194733 6609.584961 243.172501 5212.122559 249.162888 3330.650635 255.173508 4419.395996 263.17926 4782.321777 277.192841 3687.821045 293.227203 4685.533203 295.20459 11170.816406 295.238373 3187.10376 309.254456 4017.568604 319.241455 27810.748047 337.251801 47300.953125 393.288208 4696.595215 411.301392 26466.574219 412.283844 41382.335938 414.292236 7975.990723 424.301971 13829.640625 430.29361 4977.971191 446.349121 3195.047852 486.331635 204013.90625 504.34436 4488.336426 522.351929 4757.479492 526.622253 3316.330322 END IONS BEGIN IONS TITLE=CCMSLIB00016357430 PEPMASS=522.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C INCHI=InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1 INCHIAUX=MXVCLKHAABTOEF-VHSKEKAISA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357430 SCANS=2 52.144772 13441.353516 53.678181 9439.001953 54.034389 12967.75293 54.036709 40080.300781 55.054932 28357.025391 57.69669 10722.455078 58.107849 11460.850586 67.05481 45874.40625 68.358818 9882.561523 69.070389 26124.169922 75.055893 231942.640625 75.538857 11565.254883 76.035507 14580.962891 76.039917 358664.75 79.054939 69998.75 81.070503 110989.570312 83.085876 23828.240234 85.065071 48172.667969 91.054787 82597.890625 92.549301 69473.695312 93.070358 130373.632812 95.085907 169384.359375 105.070183 209339.515625 107.085831 203243.65625 109.101402 150470.21875 111.080177 14620.632812 112.07563 47685.050781 114.055069 13476.766602 117.069893 61765.394531 119.085564 234916.015625 121.101151 141732.828125 123.080238 39570.804688 123.117188 28469.513672 125.096092 37479.558594 128.061523 13239.625 129.069839 52426.535156 131.085526 181144.796875 133.060379 72335.351562 133.10112 205982.046875 135.080399 18808.814453 135.116501 75667.671875 137.095856 27639.414062 138.091293 23486.378906 142.077148 31375.228516 143.085419 194375.953125 145.100998 294632.09375 147.116592 203029.6875 149.095901 39279.253906 149.132263 57505.648438 151.110992 22080.492188 153.126816 12179.803711 155.085403 91856.828125 156.093399 23877.785156 157.100952 289207.65625 158.080887 437857.21875 158.094147 20229.269531 159.116684 329987.625 161.131943 107235.726562 163.111496 49799.382812 167.085236 21745.525391 169.100845 164554.21875 171.116394 206938.5625 172.096603 34795.167969 173.096237 21514.851562 173.132294 127215.34375 175.111389 42781.441406 175.147446 62763.058594 177.127335 45623.328125 177.163177 17317.113281 179.086044 13486.657227 181.100754 59591.472656 182.108368 13931.992188 183.11673 187436.09375 184.097031 30332.533203 184.123398 15507.899414 185.095383 26989.871094 185.132294 207739.859375 186.112213 18221.744141 187.11174 103588.09375 187.147675 97512.539062 189.126984 34905.5 189.163559 30565.671875 194.108704 22888.181641 195.11676 56727.222656 196.124771 25644.107422 197.132034 122662.695312 198.110931 28742.744141 198.140015 13353.34375 199.133957 10316.432617 199.147873 405321.40625 201.126846 22582.888672 201.163666 113059.054688 203.14325 23728.246094 209.132141 428264.3125 209.147232 11549.30957 210.11171 18760.394531 210.139191 18396.869141 211.14801 224347.5 212.127518 17656.724609 212.158859 12678.984375 213.127487 34396.832031 213.163193 387971.90625 215.143112 23090.511719 215.179047 51404.960938 217.158142 23539.958984 221.13205 12536.338867 223.147293 134805.0625 224.127289 28031.865234 225.163162 201724.234375 227.142853 241478.921875 227.178253 222253.734375 229.158203 108265.820312 229.194443 12412.546875 231.173874 19793.001953 235.148178 30340.121094 237.163498 88457.3125 238.143417 18590.693359 239.178986 100136.851562 239.677979 13989.829102 241.158524 73633.5 241.194092 131455.625 243.173538 107128.742188 249.163589 52282.15625 250.141678 16502.324219 251.178543 29756.794922 252.157333 14756.165039 253.156509 15441.500977 253.19516 44508.558594 254.203613 18320.365234 255.173248 52420.148438 263.179199 78068.132812 264.159302 27870.019531 265.193665 29419.263672 267.175659 15780.892578 267.210419 28043.697266 277.194366 29270.970703 279.21048 35806.300781 281.190033 31994.144531 281.223938 12684.160156 290.17276 13750.335938 292.188385 15116.581055 293.225037 96908.921875 295.205139 73880.6875 295.241394 78422.71875 304.188904 30009.775391 309.220428 38085.03125 309.257141 86755.460938 318.206543 45724.421875 319.212036 9400.376953 319.241302 635067.8125 323.851227 13658.379883 337.209381 22102.785156 337.25174 1287380.625 352.263153 23766.507812 355.262695 35237.144531 358.23761 20409.832031 366.279541 18882.972656 369.288116 17999.152344 394.274109 134071.40625 411.299225 70010.6875 412.283936 2005027.25 427.297546 32439.101562 430.294342 157103.5625 469.304962 172074.6875 486.259918 28011.056641 486.331879 782009.5625 487.314484 40936.125 504.34436 30492.404297 522.352295 65214.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357431 PEPMASS=544.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C INCHI=InChI=1S/C28H47N3O6/c1-15(5-8-24(35)29-14-25(36)37)19-6-7-20-26-21(13-23(28(19,20)4)31-30-16(2)32)27(3)10-9-18(33)11-17(27)12-22(26)34/h15,17-23,26,31,33-34H,5-14H2,1-4H3,(H,29,35)(H,30,32)(H,36,37)/t15-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1 INCHIAUX=MXVCLKHAABTOEF-VHSKEKAISA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357431 SCANS=3 50.026199 2360.460938 70.380318 2704.936035 70.977173 2277.595215 92.548424 6524.237305 92.554466 7062.117676 96.993607 2284.102539 125.178139 2739.209229 164.123627 2937.956543 371.570709 3055.929932 451.287903 3155.775391 464.39975 3308.549072 469.300232 5275.834961 526.324158 46469.144531 544.334167 39754.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016357432 PEPMASS=557.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C INCHI=InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1 INCHIAUX=ZSDHDMYUXCXVPW-PGXSZRNCSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357432 SCANS=4 53.511879 5153.139648 55.055069 35690.496094 59.163769 5649.116699 61.925079 12258.379883 61.928558 84051.234375 65.039223 11970.286133 67.054893 44294.566406 69.07048 28681.84375 73.362267 7968.60498 76.035378 11986.020508 76.039886 374722.46875 76.043312 6663.729492 77.039658 6697.247559 79.054657 56535.917969 81.070374 143141.125 83.049767 15171.020508 83.08593 27140.544922 85.0653 59892.960938 91.054611 91700.429688 92.049873 59005.734375 92.550697 40643.339844 93.070251 164576.546875 95.049721 10052.935547 95.085869 177392.84375 97.065002 14177.458984 97.101357 11927.470703 105.070084 238538.90625 107.079933 6087.899902 107.085663 241392.109375 109.064919 23432.09375 109.101334 136997.578125 110.060204 1543019.125 111.044479 18119.003906 111.080643 19052.488281 112.075813 38775.867188 114.055107 21113.951172 117.069931 56894.515625 119.085571 258020.25 119.09417 9499.793945 121.064789 11678.554688 121.101158 141639.328125 123.080307 66559.3125 123.116707 60419.117188 125.096077 26858.460938 128.062119 17913.152344 129.069626 56776.050781 131.085342 218533.3125 133.100998 262439.25 135.080338 24487.677734 135.116638 101256.945312 137.095917 38913.109375 137.131454 8897.850586 138.091034 25001.431641 139.111649 9889.868164 141.069565 18579.683594 142.077637 22587.208984 143.085342 220922.640625 144.093109 18508.136719 145.089218 8106.542969 145.100876 328528.875 147.080154 13286.00293 147.116501 196914.96875 149.095825 61370.472656 149.132111 47558.269531 151.111908 26836.175781 152.106873 27865.664062 155.085052 101595.460938 156.064926 23044.322266 156.093292 28486.304688 157.087677 10846.537109 157.100937 368129.71875 157.11441 9424.547852 158.070786 7411.564941 158.080841 417876.46875 158.108337 14389.529297 159.080597 12414.19043 159.102829 12577.049805 159.116501 395367.0625 159.130112 11244.723633 161.095871 13886.401367 161.132111 160917.640625 161.14476 12930.240234 163.111267 51606.660156 163.147644 15548.830078 163.371613 7802.399902 165.127411 10477.90332 166.12233 9945.232422 167.085419 21854.011719 168.092911 10619.423828 169.100769 171963.8125 170.109039 20345.796875 171.116379 275843.875 172.096725 22560.539062 172.124588 9589.071289 173.095917 22959.732422 173.132065 132578.53125 175.111389 71175.484375 175.147766 64184.136719 177.126663 50771.679688 177.139923 6729.344727 179.085083 21429.609375 181.1008 67015.117188 182.108643 16435.330078 183.103958 5136.427246 183.116531 238922.40625 184.096512 23309.205078 184.123703 11429.359375 185.096054 54875.195312 185.13208 269479.875 186.111801 8615.242188 187.111511 94131.742188 187.147568 95241.25 189.126633 56211.449219 189.162781 34205.613281 191.143097 21938.552734 193.1008 18092.123047 194.108719 35460.816406 195.116531 74156.421875 196.124634 41993.503906 197.13205 145352.859375 198.11203 42605.414062 198.139603 13148.392578 199.110886 14806.329102 199.132477 8094.342773 199.147659 445583.75 199.166397 16067.756836 200.129517 7462.15918 201.125473 15408.727539 201.163437 102711.46875 203.142212 37858.257812 203.180298 8357.303711 207.116852 19496.416016 208.123917 15533.416016 209.132019 627023.9375 209.152435 16349.826172 210.111984 18049.724609 210.140091 11071.24707 211.147583 241243.75 212.127472 30784.783203 213.127274 33935.859375 213.163208 443719.09375 215.142929 29946.132812 215.179138 50474.894531 217.158203 19436.435547 221.132751 29304.484375 222.140274 12773.688477 223.147644 173515.953125 224.127808 25572.671875 225.128769 9096.418945 225.16333 193622.59375 227.123703 6239.158691 227.142685 429907.875 227.178116 242047.0 227.848129 7523.312988 229.158249 113505.53125 231.173843 26659.152344 235.14769 35459.769531 237.162903 115412.921875 238.143585 11912.592773 239.178833 141641.765625 241.157761 77140.125 241.194534 148655.65625 243.173737 90957.585938 245.188828 14366.418945 249.162827 46832.460938 250.143661 17169.033203 251.178665 44107.113281 252.158737 18585.023438 252.185883 9963.573242 253.159454 11110.413086 253.194504 51600.863281 254.202805 10157.335938 255.174438 51559.261719 255.209854 11832.935547 257.188843 8136.017578 263.178406 85445.976562 264.158875 10521.730469 265.194458 28924.613281 267.173615 19211.300781 267.20813 15698.273438 269.189178 14790.560547 277.193451 55071.238281 278.173859 8293.335938 279.210358 27548.498047 281.18927 41615.113281 281.22171 13592.359375 283.203735 14443.776367 290.173492 8775.517578 291.210846 23674.951172 292.19278 7017.604492 293.225159 96822.25 295.205292 81757.71875 295.241486 115911.90625 301.961395 6845.099609 302.174866 14124.017578 304.188568 32126.035156 309.221527 19890.677734 309.257324 58812.011719 313.20929 9801.24707 316.188629 9934.68457 318.204865 32960.851562 319.241272 645203.8125 337.251587 1089519.75 341.966736 6884.196289 355.262512 25842.736328 358.237549 9436.738281 366.279907 10836.776367 370.23645 18394.066406 394.272858 24758.824219 412.283722 1273713.125 430.294617 93850.03125 521.341675 8855.607422 539.346558 108847.171875 557.357178 1551680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357433 PEPMASS=557.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C INCHI=InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1 INCHIAUX=ZSDHDMYUXCXVPW-PGXSZRNCSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357433 SCANS=5 53.911301 2629.5979 54.239498 2245.800049 54.505291 2623.615723 55.054909 3535.116943 57.395519 2340.112305 59.926949 4465.736816 61.554569 2626.710938 61.92815 6480.407227 64.189972 2667.334229 66.339241 2855.445312 67.05468 6554.945312 69.07029 3552.071533 73.158012 3172.756836 76.039909 27220.068359 79.054611 3542.079102 81.070168 8115.754395 85.064949 5204.692871 85.210373 2720.316162 91.054573 6648.13916 92.549889 17819.03125 93.069832 10537.220703 95.085403 13481.448242 100.330399 3228.363281 105.069946 16309.750977 107.085907 17419.982422 109.075996 5317.698242 109.101044 8133.919434 110.060303 41409.296875 112.075493 3076.70459 117.069733 3933.096924 119.085716 16042.185547 121.100929 11347.712891 122.059998 29086.414062 123.07991 3653.950684 126.10244 8176.098145 131.085281 14085.133789 133.100601 13327.095703 135.11615 13730.536133 135.630219 3370.033203 136.075241 22321.177734 137.096634 3376.921143 138.090698 4555.427734 141.070679 3081.177002 143.085114 12427.027344 145.1008 23920.011719 147.116776 19408.277344 148.075317 20343.855469 149.095764 4821.652832 149.132202 5500.06543 152.107101 3862.389893 155.084915 3894.448975 157.100983 25543.421875 158.080811 28262.326172 159.116608 21604.902344 161.131744 13860.074219 162.090958 3754.227783 162.185837 2812.544678 163.110352 9153.147461 167.084808 3488.168213 169.10025 7900.594238 171.11528 20176.582031 173.131668 13230.811523 175.110657 7468.768555 175.14682 7043.570312 177.126572 10398.291016 179.40918 3474.789062 181.100418 4110.589355 183.116608 14441.316406 185.13208 17655.939453 187.110458 3905.474365 187.147751 15203.40332 189.126389 7505.661133 195.116165 4288.177734 197.131302 10857.112305 199.147629 29152.947266 201.162613 8487.431641 208.122635 3602.72876 209.131973 30986.712891 211.146957 13059.008789 213.163147 24458.324219 215.141434 4215.918945 215.178131 5860.822266 223.146927 8944.457031 225.162354 10641.713867 227.143127 21078.306641 227.178345 12080.695312 229.157227 7913.0 237.162384 5645.722168 239.179276 8447.303711 241.15744 5690.529297 241.193771 7110.558594 243.172836 5550.696289 251.177277 5655.842773 253.194931 5543.865723 264.15744 3501.523193 267.173431 3586.207764 281.188812 3238.661621 286.544861 3168.738037 293.22464 6199.408203 294.051239 3410.541992 295.240814 5702.251465 309.256531 3510.388916 319.24173 34423.328125 337.214661 4156.337891 337.251923 61732.265625 389.246033 3461.865234 412.2836 66291.085938 430.291168 4729.17627 433.904053 3543.058105 453.453308 3384.716553 521.336853 36990.9375 539.346436 68571.929688 557.354187 153197.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016357434 PEPMASS=557.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(Nc3ccc(O)cc3)[C@]12C INCHI=InChI=1S/C32H48N2O6/c1-18(4-11-28(38)33-17-29(39)40)23-9-10-24-30-25(31(2)13-12-22(36)14-19(31)15-26(30)37)16-27(32(23,24)3)34-20-5-7-21(35)8-6-20/h5-8,18-19,22-27,30,34-37H,4,9-17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1 INCHIAUX=ZSDHDMYUXCXVPW-PGXSZRNCSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357434 SCANS=6 53.554329 2445.901611 63.316269 2498.133057 67.055061 3172.0979 76.03978 12793.916016 78.595871 2444.343994 79.054733 3365.140625 81.070107 6635.561523 83.08606 2763.659668 85.065147 6023.764648 85.63118 2636.552979 90.055481 30586.972656 91.054718 5216.909668 92.553322 16402.097656 93.069946 10419.850586 95.085876 14063.723633 98.060181 12543.151367 105.070396 15527.391602 107.085793 19631.425781 109.101044 8638.504883 110.060242 28066.384766 113.484154 2846.932861 117.070023 3798.946289 119.085403 13365.249023 121.10112 12172.738281 122.059967 4909.411133 123.080566 3608.312744 124.07579 5833.547852 125.095757 3654.80957 129.06955 3146.370117 131.085159 11815.722656 133.100983 16164.598633 135.116196 7047.074219 136.075302 11798.048828 143.085251 13500.494141 145.100967 17784.660156 147.116714 15255.231445 149.132111 4802.493652 150.090424 4945.304199 155.085007 4118.176758 157.100632 22228.830078 158.080963 16842.345703 159.116486 24080.5 160.11972 3016.519531 161.131943 11051.155273 163.112122 4215.412598 163.147781 3324.626709 169.100693 10840.234375 170.043274 3247.694336 171.116302 17695.658203 172.096359 13904.669922 173.132431 9803.769531 175.147705 5305.946777 177.128082 4750.963379 183.116501 9142.244141 185.132309 15624.012695 187.111435 9572.099609 187.147766 4478.032715 190.540909 2932.095459 197.13237 10535.949219 199.148407 27569.554688 201.163193 10838.682617 204.100632 4526.08252 209.131607 8196.896484 211.148315 15067.960938 213.163177 30083.597656 215.178757 7453.980957 223.147995 8552.993164 225.162109 16520.880859 227.142929 6508.817383 227.178818 13747.256836 229.157883 7691.080078 237.162537 5325.34375 239.178406 9709.056641 241.157867 4414.527832 241.194046 10909.123047 243.174164 10175.024414 249.163849 4600.754395 251.179764 4465.116211 253.193649 7289.650879 263.17923 5343.991699 266.133087 3459.617676 275.308533 3209.956299 293.226074 6688.055176 295.206909 3110.664062 295.240997 4890.018066 309.255737 5092.180664 319.240845 28686.226562 321.25473 5130.237793 337.252136 64679.679688 339.267517 11153.167969 340.270264 3880.237793 370.236847 3923.289795 380.294861 22336.578125 398.305573 14758.867188 412.283722 43327.074219 416.313782 12023.574219 426.299957 82708.46875 428.313232 10273.722656 430.292114 4763.958496 444.308472 10353.902344 453.415741 3322.420898 455.326782 4090.918457 456.32785 6325.491699 467.796356 3177.623047 479.344757 4461.783691 503.365021 4515.79248 504.343231 3463.970459 521.375488 5741.880371 522.358154 4678.520508 525.332886 3822.681885 539.376221 11485.716797 557.358887 22595.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016357435 PEPMASS=571.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1 INCHI=InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1 INCHIAUX=CDOFGHKTGSKJLZ-PRHHQJRZSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357435 SCANS=7 57.327579 2287.098633 59.630741 2661.819092 60.862782 2535.423096 63.891281 2628.159912 65.386749 2703.615967 66.513428 2460.016357 75.075447 2536.20874 75.968117 2400.512451 80.267807 3171.770508 81.070587 3391.406982 83.975906 3000.834229 85.224457 2524.36792 92.547691 6942.322266 92.554047 14701.245117 95.085907 6138.391602 105.069923 8931.830078 106.065208 13980.692383 107.08564 4824.9375 112.039833 3342.997314 112.07534 6216.398438 114.055038 23329.404297 119.085487 5245.522461 121.100967 4120.094238 124.067329 3846.429199 124.075653 53401.742188 131.085434 5736.552734 133.101059 6467.986816 135.116455 5023.323242 143.08522 5191.068848 145.101089 6116.3125 147.116119 5797.913574 155.085663 4402.98291 157.100723 10632.263672 157.304077 3112.17627 158.081909 2894.886719 159.116501 12268.795898 161.131729 4272.921875 169.101196 8560.378906 171.116302 9741.881836 181.09726 18552.023438 183.116531 8240.291992 185.131714 7336.718262 195.115326 3762.746094 197.132172 7307.586914 199.147156 10460.602539 201.163498 5499.008789 209.132294 18102.742188 211.147919 12838.225586 212.336441 2975.570801 213.163513 7719.080566 215.143646 3252.605957 223.147552 5697.295898 225.163071 8569.760742 227.141968 9191.889648 227.178864 4252.562988 229.159256 4031.071045 237.162308 6319.869629 239.177933 2948.151855 251.177048 4675.634766 255.173813 4754.306152 277.195038 3839.976807 281.225159 3977.437012 293.225952 26267.300781 295.206696 6574.830566 295.241547 16180.003906 306.419312 2983.226074 311.235962 13244.133789 319.241577 37263.511719 337.251831 55634.070312 350.283295 3040.136719 355.261322 3695.912842 366.27713 15903.1875 370.674774 3675.008789 394.226074 4549.859863 394.273499 54047.582031 412.283203 42053.152344 440.320526 3825.893555 END IONS BEGIN IONS TITLE=CCMSLIB00016357436 PEPMASS=571.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1 INCHI=InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1 INCHIAUX=CDOFGHKTGSKJLZ-PRHHQJRZSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357436 SCANS=8 58.84951 2230.691895 74.338257 2552.001709 76.039948 5684.216309 91.054459 3555.18042 92.550522 13367.308594 105.069923 5540.501465 107.0858 3978.017822 109.10112 3446.82373 119.085007 4995.026367 121.871323 2775.895996 122.303284 3322.944824 124.075768 24407.230469 125.890091 2753.716553 129.199188 3244.229492 130.412003 2848.530029 131.085464 4835.206543 133.101334 3171.515137 136.074997 4393.432617 144.830292 3109.980957 145.101212 4717.04541 147.116684 7109.918945 158.081055 10659.435547 159.11615 9000.62207 161.132736 6297.296387 163.110916 3406.750244 173.131668 3662.567871 183.115723 3397.65918 197.132996 3047.538818 199.148209 11992.541992 209.13208 3764.62793 213.163635 7671.973145 225.162216 4357.935547 227.141647 4184.820801 227.17865 4836.966797 319.239258 4707.345703 337.251434 22874.474609 412.283661 39214.171875 535.354797 7226.850586 553.363342 7290.387695 571.367432 10363.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016357437 PEPMASS=571.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2C[C@H]3[C@@H]([C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]23C)cc1 INCHI=InChI=1S/C33H50N2O6/c1-19(5-12-29(38)34-18-30(39)40)24-10-11-25-31-26(32(2)14-13-22(36)15-20(32)16-27(31)37)17-28(33(24,25)3)35-21-6-8-23(41-4)9-7-21/h6-9,19-20,22,24-28,31,35-37H,5,10-18H2,1-4H3,(H,34,38)(H,39,40)/t19-,20+,22-,24-,25+,26+,27-,28?,31+,32+,33-/m1/s1 INCHIAUX=CDOFGHKTGSKJLZ-PRHHQJRZSA-N PUBMED=12-oxo-glyco_CA_P8_C4_batch4.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357437 SCANS=9 55.054901 4084.229004 57.693539 2476.147705 67.054863 4415.270508 69.310738 3403.666992 69.605309 2831.214355 74.020027 2603.633057 76.039879 27336.474609 78.725548 2668.775391 79.054916 4691.666504 81.070198 12221.921875 83.086082 3449.02002 84.252998 3351.779297 85.065178 7738.301758 86.91095 3064.699219 91.054367 9195.075195 92.049858 4632.663086 92.546837 3261.876709 92.55204 14832.941406 93.057541 4513.455566 93.070213 15982.452148 95.086037 18128.986328 97.180428 2960.830078 99.439484 3534.882568 105.069939 19633.039062 107.085678 20041.158203 109.052116 4570.160645 109.101532 17736.207031 111.080208 3539.380127 112.075706 4213.113281 117.069923 6169.662109 119.085854 25902.304688 121.101173 15401.811523 122.060051 3874.103027 123.067528 3629.569824 123.080391 8825.963867 124.075668 137225.609375 124.085037 5776.474609 129.069687 6420.652832 131.085419 21229.355469 133.101059 19543.849609 135.079727 3025.124023 135.116287 8959.651367 136.075333 10402.661133 137.096451 3359.690186 142.076797 3572.593994 143.085495 29579.039062 145.100952 32707.130859 146.954987 3568.726562 147.116638 25232.640625 147.903214 3211.572998 149.095596 4652.316406 149.132095 4214.282715 155.084961 11129.319336 156.065308 3467.31665 157.100998 37783.078125 158.080902 40440.699219 159.116486 41329.046875 161.132233 19057.810547 162.091385 6963.865723 163.111511 5329.859375 167.086136 3121.501709 168.093674 3477.859863 169.101013 16928.492188 171.116364 28531.400391 173.132126 17874.523438 175.111526 6065.23291 175.147491 9018.787109 177.126907 5782.486816 181.101074 7167.677734 183.116226 31198.546875 184.095581 4580.326172 185.095764 6982.476074 185.132233 30118.439453 186.112839 3844.416016 187.111176 12965.600586 187.146881 15512.805664 189.127716 6893.063965 191.142868 5890.926758 194.109192 5597.772949 195.116547 9989.431641 197.131546 16940.550781 198.112427 3857.478027 199.14798 56473.066406 201.163589 11811.075195 203.142395 5799.028809 209.132065 100311.539062 210.137924 4102.5 211.147476 23903.09375 212.126511 4450.555664 213.163452 42560.085938 215.1427 3926.584961 215.179153 7157.63623 223.147812 14110.352539 225.163742 19078.791016 227.142807 62360.613281 227.178238 23099.191406 229.158035 13418.436523 237.162872 12267.171875 239.179352 16278.980469 241.157837 17745.583984 241.194595 14437.113281 243.173904 9450.588867 251.180115 4091.983643 253.196075 5246.385254 255.173386 7845.979004 263.179474 8793.776367 277.194458 8611.487305 281.188019 4128.958984 293.225037 11229.994141 295.205231 6953.675781 295.241852 12314.725586 309.256348 7545.949219 318.203979 5474.756348 319.205109 6329.621582 319.241333 93645.304688 337.25174 150244.8125 355.261597 4058.99585 406.654724 3494.422363 412.283813 186888.53125 412.327606 3157.598389 430.293396 4755.131836 535.352661 24006.390625 553.364258 44421.609375 571.376099 42388.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016357438 PEPMASS=585.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1 INCHIAUX=FFDWNSDUOAVSNI-CJSVHDEOSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357438 SCANS=10 52.995289 16921.837891 55.05497 71267.765625 56.064411 18700.28125 57.202309 16559.3125 64.97776 17106.082031 65.039299 26332.65625 65.042969 28905.726562 67.054871 82409.148438 69.070503 38719.863281 70.008949 16250.373047 74.728661 20029.033203 76.036034 33105.753906 76.039963 407510.8125 79.054947 104907.539062 80.050133 32211.333984 81.070442 257934.8125 83.085953 60317.039062 85.065193 61746.6875 85.692596 20320.542969 91.054573 109726.710938 92.553497 111884.203125 93.070351 251840.609375 95.08596 411474.21875 105.070236 312946.78125 107.085747 424276.90625 108.044701 101691.796875 109.065117 33111.972656 109.101517 219396.109375 110.060013 29166.683594 111.080276 27439.445312 112.075729 24146.599609 117.069893 45022.765625 119.085587 369683.75 121.101257 390027.28125 123.068176 30620.089844 123.080879 40964.1875 123.116928 67982.203125 124.075653 47481.964844 125.095886 65893.25 129.069641 54301.75 130.065903 25841.121094 131.08548 178324.890625 133.101151 460539.625 134.115952 23088.640625 135.116638 433728.1875 136.039154 4032176.0 136.075424 840882.125 136.085983 37194.878906 137.059433 76468.765625 137.095428 27146.441406 138.091141 62545.121094 143.085388 96987.96875 145.101013 328421.5 147.116623 529208.375 149.0961 64194.429688 149.132339 413257.90625 151.111465 76605.5 154.049652 2659600.25 155.084732 52094.457031 156.065262 82444.023438 157.101028 141699.5 158.080902 548870.625 159.116425 408100.28125 161.095398 33838.265625 161.132278 555704.0625 163.111481 306286.65625 163.147705 228361.515625 165.128891 25259.927734 169.100708 102349.460938 171.116669 104527.632812 172.096146 42352.636719 173.132355 211710.78125 175.111603 171508.28125 175.147964 556627.875 177.127167 330780.03125 177.162827 31901.794922 183.116409 83282.21875 185.131638 168774.859375 186.112015 24752.128906 187.147751 242674.859375 189.127106 183968.953125 189.163376 248130.6875 191.1427 116456.484375 197.132614 86570.71875 198.112122 32861.148438 199.147614 155680.5625 201.126709 25094.763672 201.163361 559648.5625 203.143387 84192.515625 203.179245 97332.515625 211.147934 206759.21875 212.127701 53456.730469 213.163437 167436.578125 215.178833 370038.71875 217.158737 68380.015625 217.194122 28948.363281 224.12883 47448.796875 225.163925 99731.21875 226.143677 67372.84375 227.179153 106016.5 229.158524 175292.671875 229.194489 113522.054688 231.173279 44860.871094 236.128571 23035.794922 238.142822 183024.015625 239.179123 156691.453125 240.159332 46761.078125 241.194794 47658.445312 243.174713 65568.992188 243.209015 110951.773438 250.143158 66441.242188 252.159317 173173.0 253.195251 46072.410156 255.210114 25515.869141 257.189697 120541.640625 264.159851 91613.46875 265.195435 42331.226562 266.174713 76930.835938 271.206909 32022.341797 278.175537 65921.726562 279.211517 37187.632812 280.190674 39620.363281 292.191559 63307.171875 295.24231 27825.591797 297.257141 50485.957031 304.189758 63238.609375 306.206696 32877.207031 311.23645 27145.814453 311.271332 36721.292969 318.207428 37255.832031 320.463593 20625.210938 321.257141 496392.4375 332.222198 120850.148438 339.267609 895769.0 342.351227 21735.703125 346.171692 24496.130859 414.299744 1828524.875 417.547363 23355.066406 432.311188 38126.753906 437.933868 23516.289062 458.325287 25207.730469 549.371399 50463.144531 567.381226 123340.507812 585.37677 531551.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357439 PEPMASS=585.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1 INCHIAUX=FFDWNSDUOAVSNI-CJSVHDEOSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357439 SCANS=11 55.05497 121935.773438 59.59655 86170.539062 61.159439 103656.46875 62.186329 86357.234375 63.04163 183558.203125 65.043022 663700.5625 67.054649 212020.0625 70.902344 94201.90625 72.009087 89954.492188 76.039917 1065758.0 79.054588 316349.625 81.070503 737150.875 83.085983 117899.953125 90.394463 111263.898438 91.054581 462058.125 92.547722 221800.34375 92.553978 511599.5625 93.070473 713233.75 95.049026 125183.898438 95.085861 1066026.25 105.070183 865792.375 107.085678 1253339.75 108.044601 129647.742188 108.05703 517172.875 109.065033 238348.484375 109.101227 579174.1875 117.070068 217205.3125 119.08577 1031531.5625 121.052177 346578.21875 121.101196 1028071.0 123.079407 109880.9375 123.116768 112642.734375 124.075562 386749.25 129.070145 147872.328125 131.085602 525633.0 133.101044 1255960.375 135.11673 1321005.5 136.039185 7887565.0 136.049744 236989.265625 136.075485 22753502.0 137.095734 140070.65625 143.085388 298984.78125 145.10112 913252.1875 147.116577 1591026.75 149.095627 136115.171875 149.132385 1193785.75 152.105942 138182.15625 154.049622 5844708.0 155.084747 164562.3125 156.064865 198409.640625 157.10083 460980.53125 158.081131 1227687.875 159.11647 1154447.375 161.132248 1260914.875 162.091812 126540.078125 163.111633 768323.4375 163.147812 438334.46875 169.100937 239523.46875 171.116943 487494.21875 173.132111 965037.4375 175.11145 426041.875 175.147919 1619772.375 177.127121 1231592.25 183.117279 251357.40625 185.132217 425806.25 187.147781 571686.9375 189.127472 389564.8125 189.164093 428816.4375 191.142929 200343.59375 197.132156 207694.90625 199.148285 424202.78125 201.163544 1481032.25 203.142365 144997.90625 203.179459 244290.203125 209.132401 147371.6875 211.1474 525571.875 212.12764 183093.484375 213.163452 440877.34375 215.178894 571432.1875 217.158691 220257.0 225.164062 329886.84375 226.143372 143346.890625 227.179047 329735.5 229.158859 326577.78125 229.194092 167534.890625 231.174088 226681.390625 237.163406 101790.515625 238.143906 432806.4375 239.179245 382307.125 240.159302 105415.109375 241.194931 150867.09375 243.211014 125718.890625 245.186554 105843.773438 252.159775 355069.96875 253.19574 124136.984375 255.210999 127544.882812 257.190521 297566.46875 259.092804 105367.59375 264.159027 349993.75 265.195709 130430.109375 266.17514 266405.21875 278.173004 149686.71875 292.189026 116932.25 297.257172 150013.375 304.191437 167231.765625 318.202148 125105.992188 321.257416 894977.75 332.221405 183114.796875 333.254761 245781.703125 339.2677 1887694.5 351.268066 387929.25 407.624207 125386.726562 414.299469 4202044.0 426.299377 195399.671875 474.335754 492139.5 549.36731 1684637.875 567.380859 3564085.0 585.389709 11527049.0 603.000122 105381.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016357440 PEPMASS=585.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1 INCHIAUX=FFDWNSDUOAVSNI-CJSVHDEOSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357440 SCANS=12 51.590439 9629.97168 54.308868 2724.903076 54.700951 12560.432617 55.054878 6386.854492 55.692501 2783.262695 57.925999 6101.106445 63.037861 23105.728516 65.038933 5554.162598 67.054779 9825.826172 68.776009 3455.570801 69.07045 4273.597656 76.040001 33234.484375 77.039642 3326.550049 79.054611 9897.334961 81.070351 19254.644531 85.065147 10498.549805 91.054482 13274.861328 92.553047 17360.986328 93.070374 27580.765625 94.065582 4717.49707 95.085922 22569.669922 102.05497 13137.428711 105.070061 46380.234375 107.085716 44690.316406 109.064949 4110.286621 109.101463 16979.041016 110.060379 18129.357422 111.080521 7913.54248 112.075592 7571.467285 117.069946 16104.888672 119.08567 53551.257812 121.064407 5188.181641 121.100983 31694.333984 122.05999 10141.598633 123.080399 10269.103516 123.11676 5202.985352 124.076218 4312.489258 125.095947 6992.830078 128.062225 4831.808105 129.069626 10164.126953 130.064667 6660.80957 131.07843 2745.86792 131.085678 29515.220703 133.064331 5490.836914 133.101181 53183.421875 134.095871 6603.074219 135.08046 9092.191406 135.116653 32051.085938 136.039139 50432.394531 136.061569 12465.402344 136.075455 58443.140625 137.095306 7367.168457 138.091187 5238.923828 142.077637 6492.483887 143.085144 32110.189453 144.094666 3229.312256 145.064896 4195.320801 145.100952 47728.78125 147.080078 10066.451172 147.11673 40189.898438 148.075623 5879.256348 149.095779 5512.692383 149.132034 16702.189453 150.091095 10802.886719 152.10701 3998.638184 154.040298 3243.478516 154.049774 33556.398438 155.085556 20302.449219 156.06514 12700.93457 157.100952 50126.417969 158.081223 28659.726562 159.080109 3461.393311 159.116684 63504.683594 160.998016 3574.686768 161.095779 30089.158203 161.13237 26763.253906 162.091095 13313.206055 163.111267 12264.957031 164.106949 6995.80127 167.085022 4122.920898 168.065582 4450.098633 169.101517 19377.476562 171.079865 7079.493164 171.116806 37017.625 173.095657 17427.800781 173.132523 20642.849609 174.090942 3585.03125 175.111832 16394.775391 175.147827 9607.017578 177.127136 46750.738281 181.100388 10612.863281 183.116211 21946.583984 185.096283 17372.183594 185.131653 26387.294922 187.110733 10962.490234 187.148346 10019.802734 188.106415 4978.069824 189.126984 11401.789062 189.163406 3890.943848 190.120819 7352.968262 191.143372 4115.965332 195.116653 11327.787109 197.132324 16918.691406 199.110916 6537.961426 199.147491 20083.681641 200.106216 9511.772461 201.126755 6278.821777 201.163422 13906.738281 202.123154 16832.335938 203.969055 3909.810059 204.137146 3875.395508 207.116043 5498.497559 208.097198 7781.491211 209.131714 17472.689453 211.14769 29577.738281 213.128311 3647.318359 213.163422 22102.556641 214.122665 7812.192871 215.143311 3424.821289 215.180359 4453.38623 216.137512 13583.228516 220.096298 6651.304199 221.132126 5187.15332 223.147598 13039.862305 225.127487 8021.97168 225.163361 12584.248047 227.142197 9002.225586 227.179123 10016.399414 228.13855 4479.901855 229.157745 10010.393555 234.112549 9199.912109 237.163757 8880.598633 238.141876 5551.08252 239.143051 5773.116211 239.179001 7369.439453 241.157898 5970.821289 242.153961 5384.67627 243.173401 8416.498047 244.639297 3909.770508 245.190353 4241.180176 246.111771 12190.959961 247.289322 3520.709229 248.128098 6280.335938 249.163177 4318.908691 251.178787 7931.667969 252.158371 5702.163086 253.192474 8953.620117 256.167908 5800.132324 257.190918 4119.802734 260.127228 14448.488281 262.14386 5042.443359 263.178467 5773.606934 264.15509 3967.756592 267.175079 6214.504395 267.209595 8123.361328 270.184601 13630.977539 274.145874 4655.726562 275.17804 4768.376465 277.194214 5497.387207 279.172791 3778.38208 279.208893 4383.175781 283.20578 6948.781738 285.220367 7813.149902 293.190338 4266.427734 300.161682 4621.595703 308.200806 4681.478516 314.1745 5379.818359 319.243073 9941.017578 321.256775 7900.640137 324.23291 3829.125732 337.25119 5711.260254 339.267731 9563.061523 353.24469 3730.320312 354.206573 5256.551758 362.24649 7092.171387 368.221802 5888.060059 399.266846 6559.632324 408.251923 8319.263672 412.283966 7766.690918 414.298492 21758.0 416.28717 3717.079346 417.276489 10876.381836 418.307648 7871.783691 428.292297 23077.382812 434.304016 14704.381836 446.30484 99327.859375 448.323669 4598.941895 453.525665 3659.421631 464.248352 7599.393066 464.315552 201879.703125 464.377625 3407.147217 474.298706 33027.625 482.327393 22852.681641 492.309723 225489.171875 492.362579 3134.375977 492.384521 8003.648926 493.342682 5576.372559 503.328583 6010.621094 510.320465 29054.533203 521.337036 108394.226562 539.346924 59978.816406 549.329102 42575.765625 567.341797 444814.6875 567.412354 2902.089111 568.280273 6518.430664 585.34668 91659.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016357441 PEPMASS=585.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-18(7-10-27(38)34-17-28(39)40)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-20(15-19(32)16-26(29)37)35-30-21(31(41)42)5-4-6-25(30)36/h4-6,18-20,22-24,26,29,35-37H,7-17H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,26-,29+,32+,33-/m1/s1 INCHIAUX=FFDWNSDUOAVSNI-CJSVHDEOSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357441 SCANS=13 55.055092 76393.765625 65.039253 41402.671875 67.054932 114717.609375 69.07061 78484.671875 76.039909 521222.4375 79.054787 100813.890625 80.049942 38757.003906 81.070412 326358.84375 83.049408 21023.591797 83.086121 77398.71875 85.065376 50522.355469 91.054283 102891.359375 92.549789 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37521.425781 201.163391 632979.0625 203.142883 128537.914062 203.178925 100194.578125 205.158325 34560.003906 209.131882 52522.738281 211.147827 364709.53125 212.127243 80995.898438 213.163483 179760.40625 215.143936 41265.945312 215.179016 465925.84375 217.159424 109906.109375 217.193741 40965.484375 219.173859 21738.470703 223.147537 32648.310547 224.127686 73284.203125 225.163437 148054.328125 226.14328 55562.445312 227.14183 32198.832031 227.179077 128602.789062 229.158157 237656.6875 229.19339 110182.132812 231.174103 74798.226562 238.143387 234219.109375 239.178558 184076.296875 241.193207 73377.484375 243.174393 122046.867188 243.210632 129616.109375 250.144104 102089.234375 251.179092 33214.363281 252.158539 199328.234375 253.193298 29413.773438 257.189301 228335.96875 264.158813 142704.03125 265.194275 50323.113281 266.173798 61784.398438 269.188629 30324.822266 278.174194 59739.816406 279.209961 25422.248047 292.192444 42880.367188 293.22525 23578.982422 295.240753 37679.253906 297.220703 20163.703125 297.256317 79846.90625 304.189758 121964.03125 306.204651 37407.042969 311.237305 46631.046875 311.272278 47176.65625 318.205444 75022.109375 321.256622 654243.5625 321.294891 29037.169922 332.223083 115481.226562 333.218079 41151.386719 339.225769 39816.464844 339.267426 1085442.625 351.229614 43982.511719 357.276978 41970.664062 382.237 34067.304688 396.287872 35454.914062 414.299713 1472346.875 419.083496 26413.398438 426.260193 30440.232422 458.761871 24941.259766 549.331543 39275.617188 567.342468 207941.53125 585.351929 554237.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357442 PEPMASS=506.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=HQZCSCKVULIPEO-HAIKVCPPSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357442 SCANS=14 54.260658 2199274.75 55.055099 486640.0625 55.749901 185578.90625 57.044788 205631.890625 57.601501 171629.515625 67.054787 933129.75 69.070389 642764.5625 70.113518 200764.078125 75.05175 412577.59375 75.055946 9490543.0 75.059967 207286.421875 76.039917 4526908.0 79.054657 924381.0 81.07045 3248859.25 83.049553 287595.75 83.086052 541315.3125 85.065231 600027.6875 85.951347 196469.265625 91.054558 1358974.5 91.585373 236527.03125 92.548782 667642.9375 92.555122 521563.96875 93.070183 3494333.5 95.049042 257475.515625 95.085876 3282556.25 97.101418 347805.78125 103.132668 204753.46875 105.070053 3211706.25 107.085732 5127619.5 109.064781 234401.3125 109.101303 2475141.5 112.07579 285581.6875 114.804893 230395.28125 117.069908 630003.375 119.085564 4166592.25 121.101212 4232074.5 123.080177 507478.75 123.116737 846119.25 125.096298 463136.4375 129.069061 233544.46875 131.085495 1921400.5 133.101013 4978217.5 135.080078 304536.21875 135.116577 4243422.5 137.095627 693300.75 143.085266 735583.375 145.100876 3894530.25 147.116562 5417864.5 148.29863 235699.90625 149.095581 721426.75 149.132248 4448862.5 151.111221 533005.5 155.084961 358618.21875 156.065292 866411.375 157.101074 1697265.875 158.068771 401945.8125 158.080978 5569506.5 159.116531 4634262.5 161.095581 271193.625 161.132095 5511770.0 163.111374 2341966.5 163.14798 1978142.375 166.121429 290015.84375 169.100601 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369238.9375 250.142517 563652.5 252.158447 1472318.625 254.202789 257722.09375 257.189758 1235307.375 264.158966 911240.625 265.194061 634541.0 266.174805 664844.5 278.173737 546428.8125 279.209473 478385.78125 280.189941 382934.5625 292.189514 875016.75 295.242554 276992.34375 297.256683 832862.125 304.190338 667748.9375 306.205658 689940.4375 311.271667 384048.71875 318.204712 392976.875 321.218933 164320.125 321.256683 6386774.0 332.220642 659972.4375 334.231964 284783.90625 339.267395 9449808.0 361.032227 228209.4375 395.306122 565187.9375 396.290771 530026.375 413.314636 4446187.5 414.299469 13258888.0 445.399597 269505.625 470.339478 775711.75 488.347198 41376520.0 506.356598 483769.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357443 PEPMASS=506.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=HQZCSCKVULIPEO-HAIKVCPPSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357443 SCANS=15 53.039421 37967.148438 54.2607 465843.78125 55.018501 46424.796875 55.05497 184196.6875 56.261681 46434.363281 57.045429 63280.652344 57.751808 36399.914062 58.02935 36674.265625 67.054993 257742.640625 68.012383 33038.652344 69.070351 135546.78125 72.652206 34528.828125 75.055946 2853383.75 75.059998 53150.4375 75.903023 36946.6875 76.039932 1423631.875 77.213867 34934.550781 79.054909 281041.34375 81.070427 1016801.8125 83.08609 236520.8125 85.065208 165998.765625 85.627289 33090.207031 91.054733 496977.125 92.551514 228188.40625 93.070297 1053394.0 95.04937 43407.3125 95.085953 1142425.125 95.092072 59861.382812 97.065208 46007.519531 97.101646 66239.21875 105.063011 56788.585938 105.070099 1068513.25 106.028481 32012.943359 107.085739 1533233.75 109.065117 87825.625 109.101303 795709.6875 111.080658 80343.84375 112.075607 125184.484375 117.069878 154052.640625 118.931152 36406.613281 119.085564 1287916.75 121.101212 1356941.125 121.110123 42288.679688 123.080383 112197.257812 123.116524 288687.65625 125.095787 166110.09375 129.069763 72665.640625 130.049103 62753.457031 131.08548 617859.8125 132.96312 39230.480469 133.101074 1423695.25 135.080292 55301.199219 135.116608 1262710.375 137.095932 198923.234375 137.131973 82547.953125 138.092453 38838.390625 141.069 56183.394531 143.085251 326519.5 144.093231 44729.160156 145.100952 1119458.0 147.079178 39371.199219 147.106659 29619.052734 147.116516 1745668.5 149.095886 171899.71875 149.132294 1283498.625 151.111664 176249.421875 155.085266 190274.953125 156.065308 193870.421875 157.101181 467315.90625 158.080887 1241251.375 159.116562 1398536.625 161.095596 120029.148438 161.1185 58657.957031 161.132172 1805710.5 163.11145 701645.0625 163.147812 574281.0 165.127304 85416.320312 169.101151 297987.34375 171.116394 421736.4375 172.096207 60068.167969 173.13237 722358.125 175.111923 452538.75 175.147919 1337636.0 177.115509 27894.726562 177.127075 1416420.0 177.142685 60083.328125 183.116516 287894.375 184.096344 70035.164062 185.132263 673076.8125 187.147919 692011.5 189.126968 436342.59375 189.163498 521019.5 191.14267 382989.6875 195.116409 49464.875 197.132278 320056.09375 198.112595 81742.109375 199.147949 559590.75 201.163406 1956227.875 203.143188 245021.375 203.178986 211057.40625 205.158676 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292.190338 132092.078125 293.228149 50176.871094 295.24176 65246.632812 297.223938 91651.367188 297.257019 210818.09375 304.190765 116076.757812 306.206085 131409.78125 311.272675 110371.117188 318.205109 70421.34375 321.22818 33414.613281 321.257019 1691243.625 321.295135 61898.722656 332.22113 123153.023438 334.237274 80041.421875 339.231934 46641.472656 339.267517 2266886.25 368.296509 53569.304688 371.304779 54394.164062 395.304718 221878.40625 396.289459 145843.015625 413.315247 1191938.25 414.29953 2901546.5 429.310089 47741.019531 431.32666 104946.929688 470.337769 268525.625 488.347412 8720842.0 506.357208 922752.1875 530.275452 44385.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016357444 PEPMASS=528.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=HQZCSCKVULIPEO-HAIKVCPPSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357444 SCANS=16 50.167931 3917.341309 50.367401 17651.519531 52.30455 5085.021973 56.702919 8676.544922 58.701111 12510.201172 58.7043 128983.265625 68.948883 4734.760742 79.054703 7917.317871 81.070221 18850.703125 91.054787 7443.610352 92.547867 15428.211914 92.55426 30979.361328 93.070343 24644.910156 94.305847 5256.758301 95.085823 25954.470703 100.075279 7861.811035 100.740334 6131.850586 105.07016 23068.427734 107.085861 31742.882812 108.044518 7600.898926 109.064339 6570.776367 109.101303 14113.141602 110.060333 10393.865234 119.085533 20154.914062 121.101158 17632.376953 123.067619 9523.602539 123.116653 7016.905273 124.075813 27180.416016 131.086395 6285.196289 132.081589 9867.503906 133.101196 21613.8125 135.116684 22173.091797 136.039139 238456.015625 136.049637 8438.888672 136.075424 239851.28125 136.085983 12229.232422 138.091156 10114.96875 143.083847 6979.340332 145.100525 13345.250977 147.117111 31909.179688 149.132431 13267.105469 154.049591 128833.710938 159.116547 19805.447266 161.119843 5173.218262 161.132736 20645.070312 161.824249 5406.41748 163.14679 5896.70459 173.131653 13081.313477 175.147842 22681.400391 187.14856 9940.804688 189.1642 8840.913086 197.131546 6784.238281 201.164307 12598.130859 215.179474 10771.083008 247.16893 9466.62793 266.538727 5367.294434 275.200745 7211.274902 328.772461 6435.589844 357.278625 41559.808594 435.297974 33784.121094 452.32431 68016.828125 453.308136 384032.09375 466.340576 64928.335938 471.321228 12108.443359 492.352325 10749.746094 510.328217 125593.421875 528.340271 2379551.75 529.343628 9196.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016357445 PEPMASS=528.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C28H47N3O5/c1-16(5-8-24(34)29-15-25(35)36)20-6-7-21-26-22(10-12-28(20,21)4)27(3)11-9-19(31-30-17(2)32)13-18(27)14-23(26)33/h16,18-23,26,31,33H,5-15H2,1-4H3,(H,29,34)(H,30,32)(H,35,36)/t16-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=HQZCSCKVULIPEO-HAIKVCPPSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357445 SCANS=17 50.127941 3353.084473 50.25798 4646.45752 50.367409 13389.77832 50.3857 3062.838135 58.701092 14881.953125 58.704319 134720.4375 62.779129 4204.42041 66.153664 3941.738037 72.766991 3886.183105 72.90239 3796.982178 76.039864 9056.0625 79.876892 4106.287109 81.070099 4131.44043 91.054703 3963.302734 92.551353 20972.001953 93.057457 4612.944824 93.070236 8965.314453 93.46022 3845.545898 95.08606 6850.394043 98.021507 9923.436523 105.070137 8409.492188 107.085823 9135.076172 109.101196 5697.248047 110.060364 12489.884766 119.085419 10722.373047 121.101067 12735.675781 122.059776 6631.845215 124.075813 36053.675781 130.065018 10599.469727 130.444016 4104.271973 131.085358 5447.657715 133.101242 6624.257812 133.349487 4351.269043 135.11647 6088.019531 136.03894 23578.611328 136.075394 27729.931641 137.078766 5834.97998 138.09169 9343.027344 143.085251 7801.62207 145.101303 10255.996094 146.104736 4358.573242 147.11673 13358.235352 154.049576 12490.189453 157.101105 9356.5625 159.11644 8012.285645 161.132645 5645.015137 168.89473 4723.058594 171.116409 7264.197266 173.133545 5316.761719 175.111496 5727.979004 175.148331 4305.492188 177.126175 6292.710449 189.128159 5865.909668 201.163971 7779.447266 209.133148 4563.945801 223.147141 4653.948242 227.142868 4766.19043 253.194717 5514.230469 265.29187 4276.65918 351.231415 5396.336426 369.24057 8481.677734 397.281891 8370.640625 435.298035 5702.223145 447.154602 4402.839844 447.255676 6313.381348 452.323944 78412.625 453.308014 297617.78125 466.340698 24211.0 468.641113 4761.100098 469.563721 4926.805176 471.319855 7414.90918 472.855133 4613.692383 484.352325 6575.21875 493.262268 9194.308594 510.333435 41451.007812 528.07843 6259.236328 528.172668 15649.492188 528.340149 2455819.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357446 PEPMASS=541.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H48N2O5/c1-19(4-11-28(37)33-18-29(38)39)24-9-10-25-30-26(13-15-32(24,25)3)31(2)14-12-22(16-20(31)17-27(30)36)34-21-5-7-23(35)8-6-21/h5-8,19-20,22,24-27,30,34-36H,4,9-18H2,1-3H3,(H,33,37)(H,38,39)/t19-,20+,22?,24-,25+,26+,27-,30+,31+,32-/m1/s1 INCHIAUX=ACSJFTCVFMONSZ-ANEAYGNMSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357446 SCANS=18 52.107929 554407.75 55.054901 1742073.25 58.149971 1716232.125 59.896389 567790.25 60.15131 3019191.5 67.055023 4057958.0 69.070412 2020089.625 72.503853 783092.5625 76.03614 1273457.5 76.039963 15920333.0 79.054817 4800764.5 81.06601 1024943.6875 81.07045 13783571.0 83.049591 774088.8125 83.08593 3425970.25 85.065132 1030449.0 91.054527 5475857.5 92.049988 3812592.25 92.553574 5120326.0 93.070297 12560535.0 95.080238 1238965.0 95.085907 15947993.0 97.101646 907154.3125 105.044487 734853.875 105.070091 13017220.0 107.078957 1462606.875 107.085777 18862882.0 109.065483 941596.4375 109.101486 6416333.5 110.06028 93422800.0 110.066299 1185017.5 110.068237 1218596.25 111.04422 1080564.375 111.116524 671101.6875 112.075859 1873407.875 117.070084 1487416.375 119.077629 1183411.5 119.085587 15369401.0 121.093086 1308768.125 121.101257 17953586.0 122.059853 1041210.8125 123.080429 1324153.5 123.116669 2215057.25 125.096046 1308388.125 129.069412 1059535.875 131.085464 6104425.5 133.101044 21410534.0 135.080048 1383750.5 135.116669 19282348.0 137.095978 904679.75 138.091324 985989.25 143.0858 3839594.25 145.100952 11457220.0 147.116577 24128640.0 149.095779 2561444.0 149.132248 19597420.0 151.111313 2856870.75 155.084778 1754546.625 156.064926 3266117.75 157.100983 4134003.0 158.080994 21835088.0 159.116638 15564679.0 161.09584 2024964.875 161.118607 1108428.0 161.132233 22567148.0 163.111572 11008854.0 163.147797 9776660.0 165.127228 1657324.625 169.10083 2787248.25 171.116531 5128694.0 172.096848 2415733.75 173.096268 1124918.25 173.132462 8554063.0 175.111954 4754090.5 175.147827 25902920.0 177.126999 19488214.0 177.164093 1429141.125 183.116852 2424502.25 185.132462 7241204.5 187.111847 1002849.75 187.147827 7174653.0 189.127304 6517717.0 189.140823 669010.75 189.146286 913820.5625 189.163055 7313535.5 191.142838 4794672.5 197.132462 3223614.5 198.111816 1097026.0 199.147736 5273741.0 201.163513 23975230.0 203.143036 4078135.75 203.179504 3455672.0 205.157959 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339.226379 1328809.5 339.267639 33724316.0 396.289764 1462842.125 414.299622 71036080.0 523.352234 32147928.0 541.362549 55543912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357447 PEPMASS=541.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H48N2O5/c1-19(4-11-28(37)33-18-29(38)39)24-9-10-25-30-26(13-15-32(24,25)3)31(2)14-12-22(16-20(31)17-27(30)36)34-21-5-7-23(35)8-6-21/h5-8,19-20,22,24-27,30,34-36H,4,9-18H2,1-3H3,(H,33,37)(H,38,39)/t19-,20+,22?,24-,25+,26+,27-,30+,31+,32-/m1/s1 INCHIAUX=ACSJFTCVFMONSZ-ANEAYGNMSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357447 SCANS=19 55.018391 285783.375 55.055019 1441649.875 60.151321 1491186.125 65.039436 486773.59375 67.054863 1998255.125 69.070541 692169.375 69.762123 282837.34375 76.039917 8765709.0 77.038658 292669.03125 79.054787 2108538.75 81.070442 5073941.0 83.049637 411005.09375 83.086029 2026802.75 85.065376 1181181.625 91.054733 2181183.25 92.049858 2102315.75 92.549477 1554747.75 93.033493 328973.25 93.070297 6016836.5 93.075844 477789.1875 95.048973 566333.9375 95.08593 7376049.0 97.101761 506517.15625 99.080406 443433.15625 105.070084 5958862.5 107.085777 8767267.0 107.093224 439004.5625 109.064987 430821.28125 109.101357 4674400.5 110.060226 50910744.0 111.044289 600920.125 111.080467 460270.40625 112.076141 663660.8125 117.070152 830399.0 119.085533 7961813.0 121.06485 430039.28125 121.094543 193497.484375 121.101196 8101838.0 121.625542 331246.15625 122.060066 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177.163666 689419.0625 183.116699 1746358.375 184.096542 576124.8125 185.13208 3515296.25 186.112213 529515.3125 187.110718 486040.71875 187.147888 3929283.5 189.12709 4058295.0 189.163513 4191486.0 191.142639 2384753.75 197.132217 1679969.875 198.112595 1033952.75 199.147552 3107947.0 200.127274 381654.875 201.127808 336838.84375 201.163513 9590199.0 203.142807 2611674.0 203.179626 1298103.125 205.15831 840196.3125 209.131592 456058.46875 210.112045 523672.9375 211.14769 4541389.0 212.127975 1309936.875 213.162872 2457782.75 215.14415 862951.125 215.178894 6882304.5 217.158386 1522740.625 217.195114 972460.8125 224.128479 712568.3125 225.162964 2203510.0 226.14357 1033060.0 227.178238 1798164.25 229.158249 3185249.25 229.194946 2712470.5 231.17421 1000514.4375 238.143356 4513619.5 239.17865 2917020.25 240.158905 660291.875 241.195816 809021.0625 243.174454 1845982.5 243.210312 2235321.25 245.189178 380716.59375 250.142517 1628809.125 251.179779 665464.625 252.158615 3594535.5 253.193878 624743.0 255.21019 429682.40625 257.18927 3256317.5 257.228333 371479.40625 264.158447 2756026.0 265.19519 909279.6875 266.175262 1755080.25 271.206757 561919.5625 278.17514 1181225.875 279.211304 537037.6875 280.191284 727051.75 292.190613 1215943.0 295.242584 802614.5 297.225189 430915.59375 297.256744 1829181.125 304.19104 1724966.0 306.206085 1091158.0 311.239044 509807.75 311.272614 691897.3125 318.206635 784770.5 318.597504 362533.0625 321.25708 10668040.0 332.220978 1671314.25 339.26767 17801376.0 357.277435 380009.6875 396.289429 940593.625 406.315643 319812.65625 414.299622 27734124.0 432.308044 587935.5625 448.322723 595045.375 523.352051 3547122.25 541.362549 30954410.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357448 PEPMASS=781.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O8S/c1-22(11-14-30(48)43-21-31(49)50)26-12-13-27-32-28(16-18-42(26,27)5)41(4)17-15-25(19-24(41)20-29(32)47)44-33(23-9-7-6-8-10-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h6-10,22,24-29,32-35,38,44,47H,11-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24+,25?,26-,27+,28+,29-,32+,33-,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=RNGUGUXWLJFTBU-PERTWVOISA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357448 SCANS=20 50.442131 3872.218994 51.337872 3731.64917 55.054939 16253.995117 59.707352 5634.446289 60.24255 3329.66748 67.054916 18879.083984 69.07048 7699.01123 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189.1642 15483.074219 190.032654 6857.763672 191.081772 16179.037109 191.143433 16246.680664 192.029709 10228.710938 192.047501 240494.046875 193.061203 14870.757812 197.132721 14199.923828 199.148346 20962.232422 200.108459 8370.347656 201.163727 69315.007812 203.143982 9894.868164 211.070206 27718.634766 211.147919 22848.359375 212.092865 5231.991699 212.126938 6012.487793 213.163971 22524.630859 215.143738 6716.48291 215.178818 26473.064453 217.159378 9065.240234 218.027466 13504.412109 225.164185 15643.81543 227.179291 18577.599609 229.159058 17107.070312 229.195969 11449.397461 231.076294 5125.612305 231.096359 5190.158691 231.175186 9365.618164 238.14418 14019.366211 239.179214 12961.170898 241.194962 11443.148438 243.174942 5786.368164 243.211014 5070.413574 251.178711 5195.401367 252.159271 18731.539062 257.189514 14494.866211 259.089874 17552.585938 261.105591 6725.572754 264.159912 7493.691406 265.194702 6576.486816 269.192291 6579.021484 289.102722 7778.314941 292.192017 5152.312988 295.241669 6205.853516 297.258514 9786.251953 304.190491 9839.402344 305.094635 35984.179688 308.662109 4636.912109 321.25769 32400.419922 332.221771 6169.920898 333.089417 21175.017578 339.267426 63248.828125 350.116333 230952.078125 414.300323 79085.367188 431.278259 4953.389648 431.326233 354711.0625 432.32901 8455.216797 449.336609 185436.578125 479.11554 5238.642578 519.358398 89932.609375 537.367615 92930.46875 569.455994 5105.449219 596.678589 4721.657715 716.869568 4799.277832 735.412048 16461.431641 753.43335 9104.639648 763.408447 82038.195312 764.404846 7254.222656 781.418335 140232.734375 782.421814 5371.616211 END IONS BEGIN IONS TITLE=CCMSLIB00016357449 PEPMASS=781.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O8S/c1-22(11-14-30(48)43-21-31(49)50)26-12-13-27-32-28(16-18-42(26,27)5)41(4)17-15-25(19-24(41)20-29(32)47)44-33(23-9-7-6-8-10-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h6-10,22,24-29,32-35,38,44,47H,11-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24+,25?,26-,27+,28+,29-,32+,33-,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=RNGUGUXWLJFTBU-PERTWVOISA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357449 SCANS=21 52.061489 3848.805176 54.61692 2966.05127 55.054901 4045.201416 59.707191 5796.978516 62.43927 3675.798584 67.054832 6929.226562 70.065811 4687.408203 76.039833 40503.257812 79.054703 33330.066406 81.070427 26293.689453 83.08606 8617.441406 85.065063 4574.019043 86.006264 5771.739746 91.054626 31462.410156 92.551537 19782.03125 93.070297 31444.941406 95.086014 32965.882812 96.044617 4462.912598 105.070137 36880.074219 106.065353 525729.375 106.071533 9779.828125 107.085716 52522.121094 109.065033 7067.262695 109.101379 24889.308594 110.060501 22663.660156 114.000931 65669.25 114.037231 40430.394531 117.070137 6470.199707 118.065132 35886.914062 119.049217 5661.141113 119.085426 43499.773438 120.080406 4393.850098 121.010246 9334.938477 121.101128 49959.488281 123.116707 5098.334473 123.86158 4244.017578 124.075478 18028.722656 129.069672 4402.60791 130.064651 8481.220703 131.085373 16182.711914 133.100967 53630.644531 135.116455 40414.730469 137.041275 7680.564453 137.070816 5844.517578 143.085022 13542.942383 145.100922 42030.488281 146.059784 19692.990234 147.025864 10909.115234 147.116501 48951.289062 149.096329 6321.725586 149.132339 28756.710938 155.085434 7662.336914 156.065781 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5349.260742 229.157776 13089.634766 229.194702 7986.753418 238.143036 15370.648438 239.179459 12886.391602 241.194565 6555.472168 250.143265 5480.269043 252.157944 12172.266602 257.189545 12397.193359 259.089172 13672.542969 264.158966 5966.639648 281.896179 4289.893066 289.099182 7719.326172 297.218323 5158.610352 298.2164 4880.193848 305.09436 34301.65625 311.273315 4610.04834 316.052612 4628.972168 321.257446 31289.324219 333.088959 14729.609375 339.267639 50556.511719 350.116089 105083.859375 383.157104 4397.827148 414.299774 90436.320312 415.306183 7707.565918 431.326233 84017.601562 449.336243 136941.9375 450.337616 4295.419922 519.354736 11141.017578 537.367493 107397.054688 541.364746 12245.959961 555.380798 10234.527344 556.386536 9561.922852 624.841248 4810.021973 753.422791 11678.250977 763.401367 12311.583984 781.418579 62272.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016357450 PEPMASS=555.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357450 SCANS=22 53.03907 3009.059326 54.21701 3178.499756 55.05489 12056.444336 56.175751 2790.907471 61.708382 5422.491211 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230.15387 9806.246094 231.174576 13523.395508 233.191055 5955.290527 237.163727 10656.136719 238.142517 21743.416016 241.194839 10247.855469 243.17395 9364.185547 243.210648 4656.06543 245.19046 9599.479492 247.206787 4685.475586 250.143265 12606.530273 251.178726 10130.427734 252.159729 19319.09375 255.17424 4236.5625 255.211288 5690.520508 259.205048 5047.44043 264.158569 10968.883789 265.195923 8387.661133 266.175537 5845.726562 267.210205 4901.98584 269.189545 7694.737793 278.174805 4612.875977 281.22583 10690.84375 283.207916 7002.005859 283.241821 17499.767578 290.173615 11425.682617 292.18927 34004.855469 297.223053 4941.461426 297.257599 7724.799316 304.190674 6361.514648 306.205353 9382.557617 307.241272 97497.539062 318.20459 6380.289551 320.219116 4259.180176 324.215607 9609.896484 325.212341 4739.713379 325.25174 167043.828125 339.268646 6473.234375 343.262451 20757.451172 357.281738 9196.959961 372.288483 18280.677734 382.270447 4092.866211 400.283661 188960.609375 414.29834 6882.880859 419.297729 7151.654297 432.310059 515786.90625 523.350952 50903.648438 537.371338 4740.625488 555.378296 112438.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016357451 PEPMASS=555.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357451 SCANS=23 55.054989 1437534.75 57.555168 505281.34375 59.707279 729255.0 61.708591 3211752.75 67.054787 1818922.125 68.161621 598547.0 69.070457 1553629.0 69.418983 481430.75 76.036118 846623.75 76.039963 11476164.0 76.582703 516005.53125 79.054893 3042914.0 81.070389 8558603.0 83.085854 1811350.875 85.065247 1161742.875 91.05452 4031962.75 92.049751 1378001.75 92.54895 2386836.0 92.555206 1186818.0 93.05761 2603085.5 93.070251 8942407.0 95.085876 12714931.0 97.101433 538850.4375 105.07 8661564.0 107.085709 13695344.0 109.052277 1633648.0 109.101517 5356074.0 111.080338 793869.6875 112.076012 972417.5 117.069939 1244199.75 119.085533 10679017.0 121.101051 11554008.0 123.116676 1265056.25 124.066383 1532628.125 124.075661 76374456.0 131.085327 4826944.5 133.100967 13768302.0 135.080017 610762.125 135.116638 13891743.0 136.075531 724680.6875 137.095993 1805647.125 143.08548 3009658.0 144.093155 572682.8125 145.100937 8443693.0 147.116638 16603628.0 149.095856 1799422.625 149.132324 14878894.0 151.11171 2000855.875 155.085388 1608349.25 156.065353 1994504.125 157.100769 3334118.0 158.080841 16322466.0 159.103882 445465.78125 159.116547 10767581.0 161.096039 1215746.25 161.132095 14390191.0 163.11142 8603445.0 163.147873 6135107.0 165.127274 1119631.5 169.100815 1564760.625 171.116364 3715597.25 172.096649 804198.5 173.132401 5636603.0 175.111649 3979519.5 175.147873 18887136.0 175.162979 989313.3125 177.115524 352008.15625 177.127029 16158305.0 177.162369 876507.4375 183.117203 1743203.25 185.132416 4773435.5 187.147949 4115348.75 189.126648 4510565.0 189.163239 5349979.5 191.142761 4008844.25 197.132294 1761859.125 199.14801 3279325.5 201.163544 14380164.0 203.143127 3163885.0 203.179596 2313205.5 205.158142 1095404.75 211.147766 4298795.5 212.127579 1379834.75 213.163483 3552107.25 215.142822 776864.0625 215.179077 7744037.5 217.158371 1859297.375 217.19516 949322.5 224.127975 1852483.125 225.163559 1983455.875 226.143723 1467212.375 227.177765 2811623.25 229.158432 3133075.5 229.194199 2647716.75 231.173965 2076173.5 238.143097 4835328.0 239.178604 4062428.75 241.194794 1909112.25 243.173904 2037359.25 243.210495 2165316.25 250.142929 1374981.125 251.178726 1016034.0 252.158752 4955856.0 257.190186 3274210.25 264.158234 2820971.25 265.19455 748601.125 266.174561 2473350.0 278.173981 1743179.375 292.191162 1591587.125 295.241943 912139.8125 297.257324 1962409.75 304.190033 1580817.125 306.205902 1249691.0 311.237457 626910.5 318.206909 832539.1875 320.223206 646222.1875 321.256805 11621193.0 332.22049 2467242.25 339.267548 20668884.0 396.289978 1055665.75 414.21579 882818.3125 414.299377 41441688.0 537.367737 17595910.0 555.378235 59294080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357452 PEPMASS=555.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357452 SCANS=24 53.14669 681112.9375 55.055031 2912331.5 55.208599 705958.6875 56.914841 773196.125 59.241089 757933.6875 61.708118 1019728.25 67.054817 3765181.75 76.039932 19005976.0 79.054626 5209758.5 81.070412 14538544.0 83.049309 974921.375 83.085922 4307904.0 83.86129 968447.6875 85.065231 1787611.125 91.054604 5478118.0 92.049843 2392162.75 92.550194 5853134.0 93.0578 4537731.0 93.070267 11357871.0 95.049744 1376654.25 95.085876 18652478.0 95.091423 1534284.625 105.070137 12358356.0 107.085732 19485516.0 107.093018 971374.8125 109.052269 4083400.0 109.06443 1248522.875 109.101334 9131878.0 110.060333 991803.0 112.075546 1142040.875 117.069778 1920438.75 119.085587 18598318.0 121.064857 1202761.75 121.101181 18804544.0 123.080116 1836104.125 123.116592 3147484.25 124.075684 124749192.0 125.096313 1839430.125 129.469345 1018055.5 131.085495 7424358.5 133.101105 20669490.0 135.080414 1184534.375 135.116669 19911250.0 137.09581 1998403.625 138.09082 1172790.875 139.111206 1139486.0 143.085251 4175119.0 145.100922 14739780.0 147.079941 983838.25 147.11647 26385072.0 149.09697 1520808.0 149.132324 22809086.0 151.11171 3085786.75 155.085327 1851594.125 156.065613 3639115.5 157.100906 5437413.0 158.080917 29625844.0 158.094284 1438553.625 159.116547 15806697.0 161.096085 2090092.875 161.132126 25017824.0 161.144943 1851235.125 163.111313 13154106.0 163.147919 10298496.0 163.178406 991646.75 165.12706 1326953.75 166.533005 1020657.9375 169.100662 2398808.75 171.116562 5216636.5 172.096771 3258727.0 173.13266 7881397.0 175.111374 6625877.5 175.147751 28106974.0 175.162766 1864851.25 177.12709 17206460.0 177.162933 1761336.25 183.116257 3302220.75 185.131851 8108533.5 186.112091 1368431.125 187.147522 7078360.0 189.127258 8118558.0 189.143463 966657.0 189.146347 1222029.875 189.163025 10727668.0 191.142654 5568566.0 197.132736 4030981.75 198.112167 1959619.875 199.14772 6105955.0 201.163361 31838722.0 201.181595 1871034.25 203.14328 4658485.5 203.178879 5151869.5 205.158554 1525043.375 205.664276 1081350.25 210.112396 1278383.875 211.148056 9135519.0 212.128052 2058455.125 213.163422 5596710.5 214.144012 997231.5 215.144745 1780854.625 215.178711 19245490.0 217.15863 3495543.5 217.195602 1567412.75 223.149216 1396291.875 224.088791 1018185.3125 224.127853 1633833.875 225.162689 5103074.5 226.142563 2287944.0 227.17926 4177974.0 229.158936 7009947.0 229.194443 5954771.0 231.17392 3050007.75 236.128189 1110920.375 238.143311 9279133.0 239.178802 6539662.0 240.15889 1890797.875 241.194687 3350199.25 243.17392 3967362.0 243.210083 5179103.5 245.189194 1819296.125 250.1427 4409759.5 252.158783 9744741.0 257.188477 7616811.5 264.159607 7937325.0 265.194183 1568140.625 266.175842 3495232.5 272.403656 1088101.625 278.175476 2765426.25 279.20993 1558972.875 280.190674 1478397.5 292.190186 3521659.25 295.242615 2085465.0 297.258636 2837796.25 304.191895 3105539.75 306.206329 2457714.0 311.27179 1905092.25 318.205231 3058752.5 320.221893 1796271.5 321.256927 28477404.0 321.295166 1457599.875 332.221802 5596069.5 339.267548 43782336.0 414.299469 90251528.0 494.664307 974782.625 537.368713 4357606.0 555.378845 26639916.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357453 PEPMASS=555.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357453 SCANS=25 56.176411 2534.746094 71.201637 2564.356689 76.039726 9166.630859 81.070267 5498.463867 91.054321 3002.591553 92.546738 5662.291504 92.55291 18935.462891 95.085732 4241.167969 98.914047 2872.44873 105.069946 4552.53125 107.085564 10487.328125 109.065453 3427.082764 109.101143 3895.987061 119.08519 4988.740723 121.101219 9155.514648 124.075729 26741.566406 133.100845 6547.791016 135.116486 3425.669189 145.101242 6501.494141 147.116623 3596.963867 149.131943 4948.164551 158.080902 5364.316895 159.116501 5235.857422 161.117752 2780.420654 161.132126 5999.580566 163.111313 3150.13501 175.147186 6358.243652 177.126724 6434.095703 201.164047 5504.405762 215.178635 3468.730713 238.142014 3676.370117 252.15741 3688.978027 292.189758 3245.715088 305.297424 3652.34082 321.256836 4971.273438 339.266327 10398.803711 341.27298 3634.229736 414.29892 26155.074219 416.305847 9351.507812 423.3797 3177.979248 521.375427 3741.494385 537.366455 8769.876953 555.378418 37579.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016357454 PEPMASS=555.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:4432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357454 SCANS=26 55.05497 2855.273682 61.791988 2293.278564 65.689201 2661.250244 71.54258 2313.534912 72.434608 2593.923584 76.039833 6041.883301 81.070282 7992.222656 83.939201 2701.357178 91.054771 3056.08374 92.553123 14170.631836 93.057449 3057.718506 93.070168 6200.949219 95.085793 7201.711914 105.070007 11487.963867 106.085419 3212.206299 106.482292 2674.841309 107.085419 8430.541992 109.101212 8022.14502 119.085297 11674.967773 121.10096 8493.573242 122.153847 2772.403809 124.075607 51678.128906 128.766602 2655.307373 133.100693 10513.500977 135.116379 9011.645508 145.100861 6856.317383 147.116211 11597.352539 149.132309 9107.521484 150.185104 2979.64502 155.084503 3804.536621 157.099915 2845.848877 158.080978 5146.935547 159.116196 9878.577148 161.131744 9709.124023 163.111176 4572.32666 173.131546 4473.942871 175.111389 3356.887451 175.148026 9372.633789 177.127365 4207.041992 187.148087 5104.76123 201.162857 4927.274902 215.180191 4211.991699 252.158325 3361.89917 268.914673 2944.208984 276.909576 2873.836182 321.256927 3864.723633 339.266968 10646.966797 414.299469 18399.019531 537.368042 6063.802734 555.377197 20742.814453 560.945984 3352.309326 END IONS BEGIN IONS TITLE=CCMSLIB00016357455 PEPMASS=577.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)cc1 INCHI=InChI=1S/C33H50N2O5/c1-20(5-12-29(37)34-19-30(38)39)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(17-21(32)18-28(31)36)35-22-6-8-24(40-4)9-7-22/h6-9,20-21,23,25-28,31,35-36H,5,10-19H2,1-4H3,(H,34,37)(H,38,39)/t20-,21+,23?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=RQPAADIPOCXXSA-KNAIXADHSA-N PUBMED=3-oxo-glyco_DCA_P8_B4_batch4.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357455 SCANS=27 51.811951 4416.471191 53.813122 4315.508789 55.054901 4047.882812 55.621181 3235.720215 55.814388 5423.242676 57.03434 3277.012207 58.404091 3748.092529 60.14883 4898.356445 62.147339 3843.723633 62.15007 14931.646484 63.237041 3493.545654 64.14753 18009.236328 64.151253 145545.375 67.054779 4382.358398 76.039703 14284.128906 79.054817 6831.147949 81.070168 11652.452148 85.065338 8531.295898 89.071373 10795.705078 91.05452 9888.711914 92.549469 18680.605469 93.070168 26337.861328 95.08593 23243.605469 105.070229 25195.699219 107.085701 31388.529297 109.10128 11201.242188 112.050797 9408.945312 112.075699 6095.253906 114.091393 5082.996582 117.069733 9266.983398 119.085854 21661.46875 121.100998 23647.335938 123.080078 4716.853516 128.107422 6348.079102 130.064957 148158.515625 131.08548 11347.035156 132.080719 24446.884766 133.100632 31097.232422 135.116974 20710.601562 142.06456 7125.861816 143.072739 51342.1875 143.084335 8930.763672 144.080521 88873.507812 144.337799 10679.166016 145.10112 25495.439453 145.133041 12007.683594 146.059799 16262.004883 146.136459 4192.994629 147.116882 21482.0 149.095993 5753.802734 149.132217 8989.066406 154.064484 5950.612793 155.072937 6620.297363 155.084702 5265.147949 156.080505 366902.0625 157.101059 14635.736328 157.953186 4283.810059 158.081894 8341.118164 158.096146 11615.80957 159.116348 26478.185547 161.131699 8434.417969 163.11145 8151.443848 167.072342 11827.902344 168.080276 41861.234375 169.088272 6959.297852 169.101074 7951.324219 170.095993 56763.734375 171.116501 16261.023438 172.075394 13189.487305 173.132034 13330.224609 174.093475 4477.145508 175.111313 6869.253418 177.127167 19382.130859 180.080505 21817.871094 182.096191 53551.863281 183.117218 6144.565918 184.111786 13336.986328 185.132339 8178.829102 186.090546 9603.44043 187.148087 4788.296387 189.127884 6262.320312 194.095932 14085.199219 196.111404 19849.261719 197.131241 4702.089355 199.147263 6204.490723 201.163864 10792.597656 206.096329 10306.951172 208.111572 18188.785156 210.127411 6124.658691 213.16275 10721.878906 215.143387 3898.805176 215.17865 4257.675293 220.111938 26453.183594 222.127579 23103.605469 223.13501 7167.15625 225.1633 4985.651367 229.159866 5188.121094 234.126617 16154.96582 236.142822 5823.185059 240.137711 5103.75 252.137024 9197.077148 267.544495 4539.1875 290.191589 4968.414551 308.199677 7855.696777 321.257507 7986.559082 339.267426 6114.438477 360.230408 8241.801758 382.250397 5092.708008 396.287262 4809.058105 400.260468 9889.261719 448.30011 5914.303223 466.309326 54185.664062 484.319031 67116.875 502.329742 90745.039062 515.362427 37909.457031 520.338806 20062.326172 533.371765 52398.207031 541.341553 88444.085938 545.332336 6376.149414 559.351807 296301.625 577.362183 2629133.0 578.365601 16379.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016357456 PEPMASS=593.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 INCHIAUX=VZTDCIMXBBPYFQ-KHQOOGCVSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357456 SCANS=28 55.018639 8617.644531 55.054901 12665.208984 56.050388 11353.432617 56.611839 8114.183594 57.59137 16717.894531 65.928413 77450.085938 65.931129 29308.394531 67.054787 26785.859375 70.065536 12517.342773 76.039864 78279.679688 79.054611 28289.634766 81.070358 75224.875 81.978058 8151.165527 83.085922 22499.5625 84.261971 7668.479492 85.065239 19205.017578 86.096878 12615.724609 89.732391 8521.81543 91.054581 51190.832031 92.54834 20814.976562 92.554413 26928.84375 93.070381 102906.382812 95.049217 8818.255859 95.085876 96620.46875 97.457314 9902.298828 98.054268 19049.572266 98.060371 243703.375 105.07019 90980.609375 106.065033 9241.964844 107.085663 136224.890625 109.10157 46487.796875 111.080711 12522.038086 112.075951 12247.913086 116.070831 163610.75 117.069923 16900.376953 119.085678 108929.695312 121.101196 138833.078125 121.114357 10274.396484 123.116814 14755.523438 125.096298 11903.753906 128.106445 15301.442383 130.064941 87549.90625 131.08548 57038.40625 132.080185 14407.030273 133.100983 128135.710938 135.116913 114776.273438 137.095947 11573.150391 142.064743 14877.571289 142.853928 9659.170898 143.072632 154149.171875 143.085083 45107.835938 144.065186 276590.9375 144.080368 133065.8125 145.10112 96735.921875 145.132965 28505.251953 147.116653 151401.890625 149.095978 17580.990234 149.132202 114322.984375 151.075134 11524.641602 155.085037 12150.286133 156.06723 11502.988281 156.080597 438617.65625 156.091156 8472.385742 157.101044 61827.835938 158.080963 114499.460938 159.116608 110101.164062 161.095078 12176.81543 161.132126 100009.210938 162.061584 10604.046875 162.07579 896326.25 163.11145 82453.195312 163.147736 46458.589844 167.073425 9364.06543 168.080002 21450.386719 169.100998 27065.714844 170.095871 12727.469727 171.116409 38086.082031 171.205765 10360.082031 173.132629 53378.25 175.111267 42395.636719 175.147873 115294.539062 177.127304 114156.820312 183.11644 29885.671875 184.111633 12119.587891 185.132492 51431.527344 187.147888 35403.0 189.126831 43864.035156 189.163269 38642.039062 191.14238 33221.578125 197.131943 18948.052734 198.853638 11262.443359 199.147781 46245.125 201.163254 110802.71875 203.142563 26133.269531 203.179413 15262.817383 204.064346 13186.459961 211.147156 47561.449219 213.163574 38940.925781 215.178711 57731.59375 215.820206 11708.273438 217.158112 13994.703125 217.196411 10282.748047 225.163498 21151.363281 226.143097 10983.733398 227.178833 26644.880859 229.158264 29905.613281 229.194153 25746.001953 230.023941 10110.102539 231.17337 11100.742188 238.143051 28807.470703 239.179321 32300.611328 240.15715 10360.037109 241.193512 16258.094727 243.172745 14403.964844 243.210068 11504.22168 250.142975 13280.181641 252.158401 26358.074219 257.189606 22693.296875 264.157562 19108.529297 297.253693 15609.830078 321.257599 74990.046875 332.221527 14068.932617 339.26767 112350.523438 414.24704 7527.901367 414.299469 162253.875 434.268555 16156.992188 463.575897 9712.5 472.319305 10811.069336 482.302856 30832.539062 500.315002 144894.3125 518.326172 294263.71875 547.367493 10964.038086 549.364502 19084.972656 557.335999 11968.916992 557.414978 22149.796875 568.994019 11369.53418 575.347412 147092.140625 575.420044 23741.373047 593.359558 2150686.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357457 PEPMASS=593.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 INCHIAUX=VZTDCIMXBBPYFQ-KHQOOGCVSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357457 SCANS=29 55.055 18658.419922 58.028252 4895.174805 63.485981 4006.572021 67.055023 31430.716797 69.070442 12797.796875 74.023697 6345.614258 76.035599 6984.050293 76.039993 195358.921875 79.054871 34873.167969 81.066101 6544.456055 81.070457 94278.953125 83.085907 20419.023438 85.065353 35773.863281 91.054527 42763.433594 92.551811 32007.826172 93.070358 93095.210938 95.080276 8984.4375 95.085983 129931.984375 97.064934 5614.016113 97.101784 7387.021484 102.018631 11702.321289 102.055313 56617.722656 105.063202 5256.606934 105.070229 120562.195312 105.37384 4625.722168 107.085808 142498.5625 109.064728 10773.061523 109.101372 99638.117188 111.080673 10862.527344 112.076103 13516.555664 117.070023 20574.03125 119.08564 145967.640625 121.064079 4979.740234 121.101273 141105.984375 123.080513 16692.548828 123.117264 23740.257812 125.09594 15094.166016 126.091713 4980.958496 129.069763 17382.042969 130.05014 27915.441406 130.06517 59770.480469 131.08551 70708.945312 133.091019 10816.314453 133.10112 163560.359375 135.080811 8742.729492 135.108627 4531.105469 135.116669 142126.453125 137.095825 26566.15625 138.09137 6996.103516 139.111969 6493.05957 143.085526 34173.863281 144.080887 7699.824219 144.092697 6356.105469 145.10112 126940.515625 147.107422 3289.874756 147.116653 192394.8125 147.128357 10346.270508 148.060349 49409.914062 149.095871 25398.412109 149.132355 145280.96875 151.111252 28240.761719 152.107376 4609.177734 155.08551 18530.013672 156.065048 21930.623047 156.079147 4905.053711 157.100723 47529.769531 158.061096 6999.041992 158.081131 215078.46875 158.096024 30785.609375 159.116669 156973.765625 161.096161 10772.068359 161.132309 199440.3125 163.111511 95690.359375 163.147568 60934.824219 165.128067 8830.586914 166.122482 7424.819824 167.389984 4731.197754 169.100861 27131.792969 171.116653 42987.707031 172.096817 21584.494141 173.095947 5806.977539 173.132217 81457.875 175.111801 45017.078125 175.147888 184673.734375 177.12735 104629.695312 177.163177 15281.925781 181.101944 5980.024414 183.117279 34487.4375 184.095886 10887.884766 185.132294 68500.734375 186.11261 12742.238281 187.111511 6768.456055 187.148041 78463.25 189.12767 43935.695312 189.163452 124535.632812 191.142914 31884.234375 195.115936 7569.393555 197.132492 35168.390625 198.112183 10772.3125 199.147766 69780.023438 200.128311 5822.446289 201.126358 7300.510742 201.163559 316593.875 202.086273 27648.318359 203.143341 33373.238281 203.179413 29222.654297 205.158691 9665.007812 207.049698 5127.17041 209.132034 15606.301758 211.147873 77932.3125 212.127762 42139.355469 213.163528 73847.984375 215.145309 9693.556641 215.179123 182367.34375 217.15918 27140.759766 217.194733 19159.695312 223.148956 7440.583984 224.127686 20730.880859 225.164078 46433.964844 226.143631 24402.585938 227.179169 45140.5625 229.158539 58272.710938 229.194427 51303.453125 231.173798 26434.507812 238.143356 79639.21875 239.179367 60621.199219 240.15892 13176.763672 241.194351 27763.433594 243.173996 25382.660156 243.210831 47103.21875 245.189102 8316.826172 250.143295 13202.375 251.17865 15209.166016 252.159225 51770.347656 253.195786 10590.547852 254.201706 27734.224609 255.210129 6618.670898 257.188995 42686.917969 264.1586 33803.320312 265.196014 15275.298828 266.174133 26873.783203 267.212463 6137.48584 278.175018 26199.021484 279.210236 11813.209961 280.190521 13600.641602 292.190582 21770.707031 293.226746 9549.708008 295.241852 17042.25 297.257507 22991.015625 304.18985 27999.033203 306.205353 15793.320312 311.237244 9213.324219 311.272614 8804.511719 318.204529 10811.618164 320.221893 7044.686523 321.227356 5549.283691 321.25708 279595.78125 321.295654 9637.50293 332.220947 33138.460938 339.267822 450027.78125 339.310394 5883.989258 396.289703 10450.865234 414.299805 1154299.125 446.325684 35627.554688 503.362762 35819.789062 512.982849 5467.600586 531.395691 21155.671875 575.378113 8298.508789 593.375305 11213.791016 END IONS BEGIN IONS TITLE=CCMSLIB00016357458 PEPMASS=593.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 INCHIAUX=VZTDCIMXBBPYFQ-KHQOOGCVSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357458 SCANS=30 51.665359 7979.603516 55.018532 12156.210938 55.054901 32210.046875 56.050381 12941.953125 59.91407 7289.116699 63.929619 73448.335938 65.925247 8736.943359 65.93087 115444.429688 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306.206604 12851.676758 311.272919 13709.761719 321.257599 120389.5 332.222321 28141.970703 339.267853 214545.9375 414.299652 196737.421875 500.319946 25313.09375 510.671326 9874.804688 518.326477 47864.496094 529.363892 31131.910156 547.379333 15549.505859 561.043518 11760.053711 571.188782 11132.56543 575.367615 1393301.375 593.37677 2353586.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357459 PEPMASS=615.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O8/c1-18(7-10-26(36)33-17-28(39)40)21-8-9-22-29-23(12-14-32(21,22)3)31(2)13-11-20(15-19(31)16-25(29)35)34-24(30(41)42)5-4-6-27(37)38/h18-25,29,34-35H,4-17H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,22+,23+,24?,25-,29+,31+,32-/m1/s1 INCHIAUX=VZTDCIMXBBPYFQ-KHQOOGCVSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357459 SCANS=31 50.39468 3052.859863 52.031582 5403.460449 52.034031 16150.15332 68.372948 4509.304199 92.55265 15974.932617 98.021439 5870.645996 105.646446 2807.664551 115.527077 3093.614502 130.064987 13394.375977 132.080597 3623.152832 147.11702 3115.032959 158.09639 4586.081055 170.042068 89328.484375 170.055862 7204.845703 179.604111 3141.575439 202.086838 5197.310547 468.307861 310424.4375 468.359741 5282.865723 468.376831 6072.190918 615.364075 121518.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016357460 PEPMASS=599.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C35H54N2O6/c1-21(5-10-31(40)37-20-32(41)42)25-7-8-26-33-27(12-15-35(25,26)3)34(2)14-11-24(18-23(34)19-29(33)39)36-16-13-22-6-9-28(38)30(17-22)43-4/h6,9,17,21,23-27,29,33,36,38-39H,5,7-8,10-16,18-20H2,1-4H3,(H,37,40)(H,41,42)/t21-,23+,24?,25-,26+,27+,29-,33+,34+,35-/m1/s1 INCHIAUX=CYQPJPUGLRNFMX-TYHXWUALSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357460 SCANS=32 54.18803 34961.324219 55.05497 57139.191406 55.216999 41174.792969 66.60041 504235.1875 67.054733 122338.890625 69.070587 56552.972656 76.036217 40303.207031 76.03997 516623.9375 79.05471 165690.875 81.070473 420699.65625 83.086067 78079.648438 85.065201 54816.988281 91.054688 671584.75 92.54789 111141.390625 92.554321 204504.75 93.070343 461113.40625 95.049263 152675.3125 95.085876 595158.375 97.101387 40814.726562 105.070129 491483.9375 107.085701 831967.6875 108.847816 43608.386719 109.064636 62031.4375 109.101471 346596.25 117.06958 68665.296875 119.049217 746532.25 119.085663 644262.75 120.080917 87712.578125 121.093239 54580.761719 121.101219 763938.8125 123.080276 130341.21875 123.116661 106966.265625 125.096382 67237.132812 131.085144 271933.53125 133.101059 763952.4375 135.116669 819514.125 136.051727 111687.632812 137.059845 74773.796875 137.095963 59851.75 143.085541 123449.304688 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ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)ccc1O INCHI=InChI=1S/C35H54N2O6/c1-21(5-10-31(40)37-20-32(41)42)25-7-8-26-33-27(12-15-35(25,26)3)34(2)14-11-24(18-23(34)19-29(33)39)36-16-13-22-6-9-28(38)30(17-22)43-4/h6,9,17,21,23-27,29,33,36,38-39H,5,7-8,10-16,18-20H2,1-4H3,(H,37,40)(H,41,42)/t21-,23+,24?,25-,26+,27+,29-,33+,34+,35-/m1/s1 INCHIAUX=CYQPJPUGLRNFMX-TYHXWUALSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357461 SCANS=33 55.054779 22407.707031 56.088982 24349.732422 58.272701 24048.875 63.34972 21832.556641 64.598991 28341.410156 66.269409 23029.9375 66.594383 24171.767578 66.600433 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6827.750977 319.240875 9320.666992 321.25708 206981.03125 332.221619 7429.726562 337.24942 27973.947266 339.225891 8237.078125 339.267792 236549.4375 350.285217 10563.361328 352.2995 5806.525879 357.278656 34745.046875 367.259033 5899.251953 368.294189 125679.640625 378.27713 6121.617676 392.258179 6321.919434 396.289093 343592.8125 414.243744 8915.367188 414.29953 183200.265625 458.305725 23919.244141 461.3526 128757.148438 475.330841 54184.105469 476.315002 213952.09375 476.370667 3475.695557 479.361603 34325.667969 489.347778 20222.599609 493.341858 6717.177246 494.251068 7325.69873 494.325439 326160.8125 494.399628 8048.643066 505.340332 38351.886719 507.358185 11514.850586 515.327209 13807.791992 523.35199 7226.763184 533.33667 1146792.5 551.346985 613668.6875 569.357788 20267.171875 626.416748 10010.891602 END IONS BEGIN IONS TITLE=CCMSLIB00016357463 PEPMASS=626.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O7/c1-20(4-11-29(40)36-18-30(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-24(16-22(34)17-28(32)39)38-23-7-5-21(6-8-23)33(45)37-19-31(43)44/h5-8,20,22,24-28,32,38-39H,4,9-19H2,1-3H3,(H,36,40)(H,37,45)(H,41,42)(H,43,44)/t20-,22+,24?,25-,26+,27+,28-,32+,34+,35-/m1/s1 INCHIAUX=VBTSXCUUEXHIAA-DTMXTYJASA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357463 SCANS=35 55.018688 12989.03418 55.055069 29651.119141 57.07058 19256.464844 59.259499 61572.277344 61.260391 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686502.375 590.440186 55338.90625 608.448242 74871.78125 626.459778 385371.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016357464 PEPMASS=652.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1 INCHIAUX=ABOXPKXXIREGIG-WCWAOOTESA-N 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172593.953125 503.493408 27569.650391 505.324829 69576.796875 591.214661 33982.597656 634.390564 127376.492188 652.393494 1617008.125 653.403503 30983.947266 END IONS BEGIN IONS TITLE=CCMSLIB00016357465 PEPMASS=652.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1 INCHIAUX=ABOXPKXXIREGIG-WCWAOOTESA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357465 SCANS=37 54.145771 7248.544434 54.453449 3997.791992 56.88768 3529.099365 59.938229 3792.462158 67.054817 10898.418945 69.070389 5079.898926 70.388321 4012.522705 70.486679 4962.512695 72.488228 21882.478516 76.039993 44466.390625 79.054626 16819.757812 81.070534 41302.539062 83.085823 5200.576172 84.493469 4413.95166 85.0653 5051.415527 90.628433 4848.810059 91.054443 16633.373047 92.550827 48921.605469 93.070419 42929.816406 95.085876 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413082.5625 162.074814 7060.047363 163.111343 37071.210938 163.147858 17280.835938 169.100388 6423.12793 171.116348 19103.855469 173.096283 5547.419434 173.132385 25812.962891 175.087112 29810.904297 175.111145 18306.3125 175.147644 57193.238281 176.07045 6402.275391 177.12706 78700.945312 183.116486 11795.543945 185.131668 26292.386719 186.054382 41185.554688 187.147751 30340.373047 189.126938 19685.716797 189.163422 15308.875977 191.142792 14264.476562 192.101517 10850.039062 199.14769 24182.958984 201.162918 47667.1875 203.142761 11494.55957 204.065201 1194701.5 209.131958 9181.837891 211.14769 21275.427734 212.128128 6729.578613 213.163513 19999.599609 215.178574 26989.072266 217.15744 6354.059082 221.091568 318719.28125 223.146683 7205.490723 225.163116 13792.307617 227.143616 7288.46582 227.177597 9252.847656 229.158493 14476.200195 229.194412 7941.71582 231.173965 6059.787598 238.143539 14212.879883 239.179001 12835.325195 241.193817 7377.900391 243.174347 10125.557617 252.158127 14915.52832 257.188934 7813.590332 264.159576 10501.744141 272.002686 5140.494141 295.207092 5106.686523 295.241394 7289.45166 306.203979 7398.030762 321.256195 23350.294922 332.223389 9310.888672 337.253052 10077.27832 339.267487 39815.648438 412.28299 14341.530273 414.2995 53335.101562 431.328003 32830.234375 441.311981 11022.270508 449.337006 34563.746094 487.316132 117184.046875 505.324921 7532.32373 634.382385 117098.429688 652.393799 418103.65625 653.389526 7373.33252 665.849854 5848.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016357466 PEPMASS=652.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O7/c1-20(4-9-32(43)39-19-33(44)45)26-6-7-27-34-28(11-13-37(26,27)3)36(2)12-10-23(15-22(36)16-31(34)42)40-30(35(46)47)14-21-18-38-29-8-5-24(41)17-25(21)29/h5,8,17-18,20,22-23,26-28,30-31,34,38,40-42H,4,6-7,9-16,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23?,26-,27+,28+,30+,31-,34+,36+,37-/m1/s1 INCHIAUX=ABOXPKXXIREGIG-WCWAOOTESA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357466 SCANS=38 55.054901 21497.373047 67.054939 29783.294922 72.488129 71209.65625 76.039917 157081.890625 79.054764 28481.863281 81.066483 11422.97168 81.070389 105524.554688 83.085777 30284.486328 91.054604 49020.578125 92.550842 90854.945312 93.070343 124174.859375 95.049469 10865.271484 95.085899 138887.3125 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672.4328 17980.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016357467 PEPMASS=563.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O6/c1-20(8-11-27(36)34-19-29(39)40)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(17-21(31)18-26(30)35)33-16-6-4-5-7-28(37)38/h20-26,30,33,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22?,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=KCSVZLQSSVPZTA-AHQMVXLNSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357467 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18576.794922 414.298706 143879.921875 545.399475 396942.625 563.405212 5292422.5 564.40448 24442.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016357468 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O6/c1-20(8-11-27(36)34-19-29(39)40)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(17-21(31)18-26(30)35)33-16-6-4-5-7-28(37)38/h20-26,30,33,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22?,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=KCSVZLQSSVPZTA-AHQMVXLNSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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38743.441406 252.159317 53980.25 321.25824 86818.765625 339.269012 141388.625 347.273346 62462.140625 357.275726 72632.796875 365.283447 94460.945312 377.281494 52445.800781 414.300476 100410.78125 415.990936 45411.644531 417.020538 42692.511719 440.314789 290600.25 537.798523 38429.84375 545.309204 93249.570312 545.393555 2011921.0 563.404541 8471257.0 564.410706 59087.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016357469 PEPMASS=620.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O 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4017768.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357470 PEPMASS=620.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C34H57N3O7/c1-20(8-11-29(40)36-19-30(41)42)24-9-10-25-31-26(13-15-34(24,25)4)33(3)14-12-23(17-22(33)18-28(31)39)35-16-6-5-7-27(32(43)44)37-21(2)38/h20,22-28,31,35,39H,5-19H2,1-4H3,(H,36,40)(H,37,38)(H,41,42)(H,43,44)/t20-,22+,23?,24-,25+,26+,27+,28-,31+,33+,34-/m1/s1 INCHIAUX=UQKUSKUQHBBWST-FOBMYPKPSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357470 SCANS=42 51.408039 11176.618164 54.33897 12656.560547 60.41317 13989.679688 63.777969 13004.650391 66.934937 64031.3125 67.054817 59566.308594 68.932228 19980.042969 68.936127 171590.3125 69.070442 29345.767578 74.852592 14886.195312 76.03997 124695.8125 77.84375 14975.989258 79.054604 36672.03125 81.070473 151094.34375 83.085869 25534.927734 83.648521 13113.160156 84.076172 28840.09375 84.081337 909379.5 84.085808 13034.322266 84.086662 20654.169922 84.864418 13562.268555 85.065033 31636.431641 91.054573 49293.925781 92.548698 56785.015625 92.555061 44066.945312 93.070328 143766.359375 95.086037 172774.578125 101.107643 41367.25 102.091988 17025.552734 105.070221 143277.5 107.085693 166605.515625 109.101349 90253.023438 112.07576 38191.625 117.070198 18003.279297 119.085663 174758.90625 121.101433 167834.109375 123.105667 15497.353516 123.116951 31191.855469 126.091454 142972.984375 128.070755 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3681.258545 173.132019 22422.507812 175.110947 18315.144531 175.147598 41413.019531 177.127167 75660.476562 183.117722 8781.197266 185.132309 17796.064453 186.052811 3836.820801 187.148102 14674.52832 189.127762 18306.537109 189.163681 10276.561523 191.143417 11784.180664 197.132126 6536.503906 199.147919 15478.391602 201.163483 28435.611328 202.086044 23701.347656 203.089554 6446.258301 203.142715 7162.053711 211.1483 14529.674805 213.163467 9664.65918 215.17865 16106.405273 225.162781 5470.126465 226.142685 4069.449951 227.179321 6569.175293 229.159927 5541.569824 229.195984 9464.553711 231.172699 4532.856934 238.143784 6924.498047 239.179367 13218.282227 239.354355 3678.543701 243.173828 7075.210938 243.209534 4615.923828 250.142609 4298.665039 252.159271 6659.039551 257.188141 7971.272949 264.160156 3794.163086 265.193787 4149.03125 321.258209 18903.908203 339.267365 20049.324219 372.803467 3680.162109 372.855408 4037.015137 375.23584 4359.515625 414.302612 10210.244141 549.40979 38360.335938 567.415405 951818.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357472 PEPMASS=567.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C35H54N2O4/c1-22(10-13-31(39)36-21-32(40)41)27-11-12-28-33-29(15-17-35(27,28)4)34(3)16-14-26(19-25(34)20-30(33)38)37-23(2)18-24-8-6-5-7-9-24/h5-9,22-23,25-30,33,37-38H,10-21H2,1-4H3,(H,36,39)(H,40,41)/t22-,23?,25+,26?,27-,28+,29+,30-,33+,34+,35-/m1/s1 INCHIAUX=JFTVKOQJKDZGPR-UQVGJUIOSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357472 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127.288254 2877.70166 130.065048 11652.194336 131.085907 14551.474609 132.671036 3145.056396 133.101044 40452.796875 134.105713 3946.122559 135.116821 29804.322266 136.076096 5282.350586 136.111893 96466.039062 136.121887 3754.56665 138.091049 17413.841797 143.085785 10682.458984 145.100967 25633.917969 147.080643 4106.34082 147.116577 44678.3125 148.357925 3133.068848 149.09613 5677.327637 149.132324 23397.921875 150.091156 3495.666992 155.086472 5067.228027 156.065811 8700.058594 157.101578 14092.758789 158.08165 34079.910156 158.095581 5807.131836 159.11644 38272.34375 161.096359 5251.579102 161.132111 30777.595703 162.966263 3041.902832 163.111603 19926.597656 163.148483 11640.142578 165.126129 3841.298828 168.591202 3127.521973 169.101959 9332.761719 171.117218 12265.93457 173.133148 14075.897461 175.111145 17246.029297 175.148895 13991.861328 177.126938 30493.935547 183.117035 9459.109375 185.133041 9104.799805 187.148727 12127.554688 189.127197 15329.692383 189.163605 5675.07666 191.143829 6299.291016 197.133057 6924.646484 199.1483 15511.27832 201.163956 23586.660156 202.087143 8635.652344 203.143814 5577.270508 207.886383 3272.049561 209.13385 7859.945801 211.148499 14055.082031 213.164368 10753.641602 215.180069 13462.566406 217.158936 6550.111816 217.196548 3573.233398 223.149963 5269.750488 225.164612 9343.722656 229.159576 11584.673828 229.196732 4163.474609 238.144379 8827.670898 239.179932 10633.530273 243.173706 3937.435059 252.161163 4606.333496 255.209076 3121.352783 277.19693 4270.982422 321.258514 12551.370117 332.377319 4007.828125 335.237762 4200.031738 337.25589 6844.383789 339.269348 14444.165039 342.045258 3580.387695 414.299408 7513.415039 420.599823 4471.400879 439.895294 4235.015625 442.326508 4007.175781 531.357788 7127.243652 549.362061 24648.826172 567.241028 3760.404785 567.257202 6777.460938 567.417419 610752.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357473 PEPMASS=672.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N5O7/c1-21(5-8-30(43)39-19-32(45)46)25-6-7-26-33-27(10-13-36(25,26)3)35(2)12-9-23(15-22(35)16-29(33)42)38-14-11-31(44)40-28(34(47)48)17-24-18-37-20-41(24)4/h18,20-23,25-29,33,38,42H,5-17,19H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t21-,22+,23?,25-,26+,27+,28+,29-,33+,35+,36-/m1/s1 INCHIAUX=KIWNPDBCMHLBSX-FCUILEGBSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357473 SCANS=45 50.119091 25418.527344 53.76796 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N5O7/c1-21(5-8-30(43)39-19-32(45)46)25-6-7-26-33-27(10-13-36(25,26)3)35(2)12-9-23(15-22(35)16-29(33)42)38-14-11-31(44)40-28(34(47)48)17-24-18-37-20-41(24)4/h18,20-23,25-29,33,38,42H,5-17,19H2,1-4H3,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t21-,22+,23?,25-,26+,27+,28+,29-,33+,35+,36-/m1/s1 INCHIAUX=KIWNPDBCMHLBSX-FCUILEGBSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357475 SCANS=47 50.507679 3103.983398 58.834518 2703.811035 62.54781 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6234.471191 END IONS BEGIN IONS TITLE=CCMSLIB00016357476 PEPMASS=726.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C40H59N3O9/c1-23(10-13-33(45)41-22-35(48)49)27-11-12-28-36-29(15-17-40(27,28)3)39(2)16-14-26(19-25(39)20-32(36)44)42-30(21-34(46)47)37(50)43-31(38(51)52-4)18-24-8-6-5-7-9-24/h5-9,23,25-32,36,42,44H,10-22H2,1-4H3,(H,41,45)(H,43,50)(H,46,47)(H,48,49)/t23-,25+,26?,27-,28+,29+,30?,31?,32-,36+,39+,40-/m1/s1 INCHIAUX=HVVXLHFBJXDCPP-UBPYMJRPSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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INCHI=InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1 INCHIAUX=WWHIDTUTYYHKMZ-IAJWGDBYSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357477 SCANS=49 55.347752 39266.910156 57.928242 62062.246094 61.54084 35817.6875 65.852226 36014.453125 67.054802 35964.773438 70.06575 78082.914062 71.155899 52989.410156 73.157402 354050.125 76.040138 200592.5625 79.054878 55364.972656 81.070343 182344.515625 83.060913 95408.390625 83.871033 39641.777344 85.065269 48887.597656 90.055153 112924.921875 91.054688 80393.757812 92.548058 121002.109375 92.554741 160451.453125 93.045197 97895.125 93.070381 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177.127304 319121.5 180.076492 962915.0625 181.107819 296925.1875 185.132568 122406.015625 187.148438 69480.039062 189.126968 63603.152344 189.164124 63351.769531 191.142227 57852.335938 192.076782 158492.078125 197.13269 48804.757812 198.071899 47601.71875 198.087067 4324425.0 199.148178 137154.015625 201.163284 129679.796875 203.142303 55685.714844 209.103317 164140.5 209.133377 64410.003906 210.086975 2029507.75 211.148926 115172.484375 213.164383 124608.65625 215.179626 76841.914062 227.113419 1266917.375 227.135254 73708.070312 229.158081 61321.390625 239.180176 80529.914062 243.174866 78727.929688 304.19339 62975.082031 321.255859 60568.09375 337.251892 84189.726562 339.270142 80252.414062 412.284424 53849.207031 414.302673 68160.851562 436.135254 45841.878906 443.326477 1355929.25 461.335602 109899.59375 503.34729 515864.15625 521.357666 1121149.75 640.40509 1126300.75 658.416199 6719919.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357478 PEPMASS=658.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1 INCHIAUX=WWHIDTUTYYHKMZ-IAJWGDBYSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357478 SCANS=50 55.055099 20764.015625 57.925549 12763.134766 57.92836 32006.597656 67.054863 39751.054688 70.065857 22845.734375 71.156174 21416.191406 73.157433 206411.3125 76.039871 143681.921875 76.873047 15781.193359 79.054802 39018.605469 81.070473 105347.1875 83.060913 68260.140625 83.086197 21541.84375 90.055603 86161.53125 91.054642 54505.675781 92.550507 127995.03125 93.045197 47072.558594 93.070183 113011.75 95.060921 160949.578125 95.085999 148008.140625 105.07 134132.125 107.08564 178960.265625 109.101219 65152.8125 110.071503 4205994.5 111.009903 15779.150391 111.761574 17566.646484 112.050957 17876.693359 112.075653 17515.675781 112.087013 25136.822266 117.069977 27592.087891 119.085587 147664.515625 121.101021 142849.03125 122.071274 276113.53125 123.116547 23546.369141 131.085754 61497.941406 133.101013 182505.28125 134.071014 22420.832031 135.116684 153374.90625 136.086533 33257.484375 138.06601 101872.929688 142.529678 22549.529297 143.085007 34944.894531 145.101257 93651.421875 146.071442 63799.601562 147.116486 160928.046875 149.132111 138691.03125 151.111908 20687.595703 152.068832 27073.015625 152.081619 1118469.125 152.094269 31861.421875 156.065857 47720.773438 156.076569 2340073.0 157.101257 56828.144531 158.08107 129129.109375 159.116486 189722.046875 161.132309 164225.171875 163.111969 77225.351562 163.148239 55128.152344 164.081558 544732.0 164.094772 31681.195312 169.10141 34641.996094 171.116638 54501.695312 173.132446 82928.96875 175.111633 54451.644531 175.147522 137222.515625 177.126938 165154.125 180.076294 512693.15625 181.108109 276898.78125 181.122543 31534.802734 183.116577 31198.828125 185.132553 63850.839844 187.148178 62800.097656 189.126892 35225.003906 189.164276 33127.636719 192.076263 111867.617188 197.131653 32802.722656 198.071671 18452.0 198.087021 2041767.375 199.148346 61758.820312 201.163422 108684.976562 209.102753 103212.046875 210.07019 22240.289062 210.087006 1511568.375 211.148193 42223.359375 213.163605 32159.857422 215.17981 74390.6875 217.157501 22370.068359 227.095139 17549.962891 227.11348 1343044.125 227.178894 30389.345703 229.157944 24800.3125 231.175323 32230.472656 239.180069 37580.871094 239.631775 20011.695312 257.190094 31151.791016 264.158844 27369.044922 311.273834 19000.490234 321.256653 57545.21875 339.268158 63279.476562 339.391724 20227.712891 414.300232 90566.84375 443.325195 162310.84375 461.336426 110635.53125 503.345825 129072.585938 521.3573 642553.5625 640.405029 325867.5625 658.41626 3946171.0 658.645264 33446.089844 659.414917 28733.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357479 PEPMASS=675.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O7/c1-20(4-7-29(42)38-18-31(44)45)24-5-6-25-32-26(9-12-35(24,25)3)34(2)11-8-22(14-21(34)15-28(32)41)37-13-10-30(43)40-27(33(46)47)16-23-17-36-19-39-23/h17,19-22,24-28,32,37,41H,4-16,18H2,1-3H3,(H,36,39)(H,38,42)(H,40,43)(H,44,45)(H,46,47)/t20-,21+,22?,24-,25+,26+,27?,28-,32+,34+,35-/m1/s1 INCHIAUX=WWHIDTUTYYHKMZ-IAJWGDBYSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357479 SCANS=51 50.658569 2934.546387 50.96106 2607.918457 52.410389 3114.292725 56.68388 2878.768066 70.065697 4730.13916 71.033592 3307.259766 75.026756 3662.381104 75.048721 6135.910645 76.039703 7766.891602 78.6437 3361.399414 79.054626 9600.895508 87.026718 13256.654297 88.930817 3769.374023 91.054581 22573.457031 92.552887 19891.367188 93.070267 4964.203613 96.068817 5212.684082 100.039574 12970.87207 105.070267 4458.70459 106.065331 272684.03125 107.068764 34283.023438 107.086342 3447.234619 108.072021 4894.700684 108.089157 4669.263184 109.076202 48009.511719 109.101112 4875.540527 110.071579 18793.917969 110.07959 18073.408203 110.236511 4306.477051 113.10759 5880.771484 114.037132 13877.65918 116.033592 7580.276367 116.070999 4209.697266 118.065224 23419.095703 119.085403 4941.466797 120.080978 4692.793945 121.01075 3212.10498 121.100449 4775.69043 122.104843 5367.533203 124.086739 9010.039062 126.102272 17430.933594 127.105988 11640.956055 128.052597 42464.011719 129.056534 8513.100586 130.048843 13120.256836 130.065445 6144.875977 132.080719 12877.202148 133.031372 3834.766357 133.100693 4359.074707 134.060181 10136.813477 135.117004 4598.748047 142.948517 9981.770508 145.075226 20007.976562 146.060028 18299.830078 147.09166 28138.333984 147.116623 7554.314453 147.559418 3238.793945 149.107391 5205.460938 150.102448 5397.32373 151.075668 8128.183105 151.087219 12144.819336 152.081177 7375.000488 153.065765 15992.816406 154.069077 6786.768066 154.296906 4116.834473 156.076691 6278.289062 157.076233 10781.705078 158.059891 8350.53418 158.081284 6763.52002 160.042267 38722.964844 160.075134 5885.045898 161.045395 7318.183594 161.131866 4191.841797 162.038528 10056.839844 162.135834 6823.760742 163.086624 10188.291992 168.11293 8562.391602 170.092178 32637.078125 171.095932 21923.839844 172.096375 11930.572266 173.070312 25945.558594 174.057892 67525.898438 174.073944 7769.581055 175.061142 14537.141602 175.086426 29923.673828 175.148132 3636.620117 176.053024 30491.421875 176.089172 7726.375977 176.117661 8494.267578 177.102386 12341.713867 185.070801 8798.227539 189.069214 10627.245117 190.097351 4405.109863 191.067352 7706.08252 191.083939 34685.140625 192.087097 13870.587891 193.08075 15886.366211 193.100662 21872.394531 194.095947 7398.912109 194.129318 8912.014648 197.139359 6116.80127 198.08696 7988.036621 198.14299 5252.674805 201.06543 54657.792969 202.069687 10864.379883 210.087631 5265.577637 212.102097 27763.013672 213.065857 15357.194336 213.10614 14913.516602 214.10788 10604.801758 219.075974 23855.302734 220.079376 4791.030273 221.566025 3664.655029 222.091217 4227.358887 224.102753 16011.46875 225.105927 6335.513672 226.108154 5943.773926 227.114014 6150.942871 241.128876 76695.671875 242.131866 68160.820312 243.133804 38425.472656 244.135925 8843.010742 244.821442 4066.683105 259.069794 16784.197266 260.075256 4041.962646 261.10437 5477.187012 278.131622 8558.016602 279.113861 9959.664062 280.119263 4157.577637 280.147583 11042.899414 287.085236 4553.676758 289.097565 6238.182617 292.100372 9488.743164 296.139771 7054.601074 306.122559 28734.203125 307.111084 11478.868164 308.116882 9421.360352 309.108459 18826.001953 323.149323 5811.636719 324.13623 67606.53125 325.139435 34443.125 326.137299 41118.898438 333.09024 24320.117188 334.121887 23425.150391 335.087128 8128.630371 336.122131 4473.930176 352.119263 3744.926514 367.17984 4899.308105 381.15741 8948.363281 383.1604 12304.924805 469.847931 5422.200195 470.220428 4323.595703 514.210876 5254.94043 516.218994 14723.141602 526.210815 4046.767822 533.332336 4392.510254 657.429749 51421.121094 675.439209 177739.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357480 PEPMASS=607.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=UNWYUSBMPPVFKR-MAADSKRCSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357480 SCANS=52 55.05497 5337.217773 56.101551 3892.220459 63.59642 15933.400391 65.487862 6072.532715 65.597427 14337.649414 67.054817 9425.620117 67.196281 4504.304199 67.485863 9729.194336 67.489304 22914.746094 67.704842 4124.128906 69.070473 8023.527832 70.061996 7727.54248 70.065811 138445.0 72.976097 4444.845215 76.039909 51340.476562 78.215843 4225.396973 79.054642 18904.117188 81.070534 46624.363281 83.085953 8573.981445 91.054497 17931.042969 92.553047 33482.34375 93.066017 4236.48291 93.070328 45908.109375 94.296227 4980.432617 95.086014 59481.402344 98.060303 9594.25293 98.096642 14396.634766 105.070061 39911.714844 107.080109 4921.186523 107.085899 60472.84375 107.787422 5740.108398 109.064697 5790.075684 109.101349 38352.960938 112.07605 5971.36377 113.071136 207897.59375 113.077438 3367.07959 113.079163 6578.811035 114.05529 37895.910156 115.086723 68854.960938 116.070671 55900.59375 119.085617 65577.210938 121.101189 65491.066406 123.117142 13926.015625 130.065277 9402.681641 130.097504 8735.226562 131.085251 31953.380859 133.101532 74931.023438 135.11673 54978.984375 137.095367 9163.995117 143.085464 12497.060547 145.100906 54925.707031 147.116714 86085.039062 149.132217 60543.09375 151.112289 6914.666992 155.084976 6169.759766 156.064926 10394.085938 156.0793 6621.620605 157.089203 6986.194824 157.101196 23641.119141 157.133377 6184.95752 158.080933 56377.527344 158.093277 10542.211914 159.076202 603762.75 159.0867 8710.568359 159.116592 73399.921875 160.075638 6553.90918 161.132172 67968.65625 163.111313 42915.476562 163.147888 31960.699219 169.100708 9125.099609 170.096497 6119.026367 171.116547 20152.140625 173.131317 34951.039062 175.111771 26721.101562 175.147644 78989.328125 176.102737 176884.546875 176.114212 4017.34082 177.127167 81553.78125 183.116852 15679.944336 185.132751 28702.800781 187.148193 24377.742188 189.127121 29858.177734 189.164154 25301.535156 191.142273 10806.134766 192.537125 5335.716309 197.131302 9386.080078 198.111923 7448.328125 199.147629 21647.689453 201.163513 95535.03125 203.143036 9624.951172 203.179062 9680.8125 210.110336 5767.617188 211.148438 30485.488281 212.128464 12525.861328 213.163574 23816.853516 215.178909 52329.59375 217.158676 14158.5625 224.126511 5868.04834 225.162857 15149.978516 226.143112 6302.40918 227.179016 16140.46875 229.158188 14365.322266 229.195114 11147.854492 230.643158 5373.869141 231.173645 13906.364258 238.143265 17420.503906 239.178528 19517.546875 241.193695 5604.414551 243.174957 12015.138672 243.210846 12117.236328 245.189133 5504.593262 250.142303 10579.985352 252.15889 19080.623047 257.188812 12253.868164 264.158966 10511.333008 321.257263 50396.640625 339.26767 72946.804688 414.299683 75505.71875 431.327057 66759.414062 449.33728 66949.960938 528.378113 20645.173828 529.362732 11134.549805 532.350708 6393.733887 546.389038 22000.460938 547.373718 6434.464355 564.396667 18572.716797 572.368408 292719.34375 589.394287 165343.171875 590.378845 265510.875 590.474304 10988.334961 607.402466 380770.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357481 PEPMASS=607.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=UNWYUSBMPPVFKR-MAADSKRCSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357481 SCANS=53 55.671509 7778.824707 60.887669 6998.300781 63.094311 6025.934082 65.487778 8930.970703 66.294922 7109.333984 67.054733 14443.228516 67.485527 17074.373047 67.489243 39388.695312 70.065811 174216.015625 72.455872 7232.650879 73.149628 8031.293945 76.039948 57971.460938 79.054588 16049.150391 81.07029 46116.492188 83.085419 8892.713867 85.06514 9437.336914 91.054611 20498.283203 92.549591 48288.15625 92.555931 19216.205078 93.070473 44207.644531 95.085854 57910.332031 105.070091 57344.695312 107.085701 76511.46875 109.101334 38670.476562 113.071136 341156.78125 114.055168 63107.15625 115.086746 89237.273438 116.07061 48730.230469 117.841209 8610.064453 119.085487 60729.769531 121.101021 56907.417969 130.097427 18549.783203 131.085541 23699.679688 133.101349 80533.0625 135.116638 65226.707031 141.065781 10262.057617 143.085587 12676.630859 145.100998 36124.210938 147.116684 102891.195312 149.096207 12107.896484 149.132324 74198.960938 157.089005 19036.644531 157.101212 22679.966797 158.080933 63723.839844 158.093414 13450.439453 159.076202 1135017.375 159.116135 58125.421875 159.301193 9072.492188 161.132309 82870.515625 163.111267 35386.144531 163.148102 22455.367188 169.100021 12670.773438 170.096207 15083.896484 171.117188 22678.734375 173.132065 22638.535156 175.111694 23893.978516 175.147888 73270.023438 176.087158 20048.560547 176.091095 12017.827148 176.102707 522389.78125 177.127197 84336.101562 183.116852 10884.05957 185.132553 29691.384766 187.148254 24189.914062 189.127365 23232.246094 189.163986 24878.996094 191.143158 22191.089844 199.148254 23850.564453 201.163788 65545.382812 203.142548 11583.776367 211.147934 23691.476562 213.163223 30220.234375 215.179581 33386.527344 223.147812 8951.101562 225.162659 10848.637695 227.178833 15522.967773 229.159302 24234.771484 229.194397 13490.896484 231.175842 15162.624023 238.143707 10876.276367 239.179764 19911.990234 241.193497 9429.604492 243.21077 9106.160156 250.144302 11015.617188 252.159103 15521.893555 257.189484 15549.274414 264.16095 11954.746094 294.211182 9178.701172 297.258698 13809.53418 304.191406 15432.132812 318.206604 8984.161133 321.259064 34903.675781 339.267395 76653.273438 352.659332 10880.148438 368.110382 8391.186523 414.299713 100925.789062 431.327179 17023.949219 449.338989 35853.066406 528.385498 13722.594727 529.365417 18080.681641 563.391296 10535.506836 564.403992 17781.482422 572.367065 108920.757812 589.396606 159184.9375 590.378479 189859.375 607.40564 725853.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357482 PEPMASS=607.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N4O7/c1-18(6-9-26(38)35-17-27(39)40)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)37)36-24(29(41)42)5-4-14-34-30(33)43/h18-25,28,36-37H,4-17H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H3,33,34,43)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=UNWYUSBMPPVFKR-MAADSKRCSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357482 SCANS=54 51.018318 11876.833008 53.03944 12131.476562 55.054878 34366.746094 58.973782 10822.604492 63.596119 31758.757812 65.485336 11253.21875 65.488213 39624.929688 65.597412 32033.726562 65.804802 12500.103516 67.054703 51641.933594 67.489418 112211.828125 69.070427 32180.255859 70.065842 735712.375 76.036087 16304.649414 76.040001 200844.640625 79.054916 69508.0625 81.070473 207586.84375 83.085838 48963.230469 85.065308 26306.466797 86.060608 13294.897461 91.054787 75792.484375 92.547546 24584.376953 92.55381 83524.703125 93.070236 183974.8125 95.085808 214211.890625 97.076576 15276.620117 97.101257 18993.783203 105.070213 193588.4375 107.085732 288295.125 109.06472 19693.199219 109.101463 150963.375 112.075798 16620.908203 113.071114 1130351.25 114.055077 208421.9375 115.086723 265558.59375 116.070709 191616.0625 117.069878 22225.021484 119.085533 257388.171875 121.10125 268335.125 121.110107 16739.621094 121.265099 12444.711914 123.080147 36398.128906 123.116631 41500.804688 125.095909 24133.189453 129.070724 20425.304688 130.097488 44119.886719 131.085648 100322.625 133.101135 346374.875 135.080414 12439.108398 135.116776 253520.078125 137.095978 30805.666016 141.065842 38426.371094 142.04982 30738.103516 143.085327 62573.609375 145.101013 205803.65625 147.080414 16677.224609 147.116608 406821.15625 149.096039 47717.203125 149.132309 238029.03125 151.111694 48677.175781 155.085648 18930.730469 156.065002 61942.824219 157.101364 81950.3125 158.081116 244257.984375 158.092133 8153.466797 159.076202 2947023.5 159.116318 239841.921875 159.128555 17145.720703 161.096191 24096.425781 161.132263 330523.90625 163.111359 171354.359375 163.147827 131438.53125 165.125992 19024.355469 169.101135 42607.203125 171.115829 62239.777344 172.095688 19381.439453 173.132324 118841.890625 175.111557 118244.882812 175.147827 205968.390625 176.086868 28662.195312 176.102707 897179.75 177.127136 246238.640625 177.163849 29516.257812 181.100449 17872.578125 183.116547 37811.960938 185.132217 112783.789062 187.11174 20477.216797 187.147324 88212.515625 189.12677 122468.890625 189.163925 83629.507812 191.142807 64227.058594 197.092209 58990.039062 197.108658 11941.500977 197.132812 51236.003906 199.147812 86512.195312 201.12793 16321.322266 201.163437 255499.375 203.143021 41928.660156 203.179398 51900.976562 205.158981 17820.537109 207.982971 12555.011719 209.133347 23905.326172 211.147339 97120.4375 212.128006 29111.96875 213.163803 83430.421875 214.118774 18939.248047 215.179062 148764.796875 217.158188 69756.695312 217.193542 12766.862305 222.479553 15035.416992 224.12851 22494.689453 225.163391 47671.777344 227.179184 44544.574219 229.158707 80857.070312 229.195038 41429.980469 231.173828 47782.332031 238.143753 56467.003906 239.178299 74987.367188 241.19426 29025.166016 243.173721 38882.246094 243.211075 44083.765625 250.143967 29268.222656 251.17865 19349.730469 252.158676 69592.257812 255.209686 19573.890625 257.18924 45976.035156 264.15979 38204.882812 265.19455 21882.988281 278.175476 20092.511719 279.209625 20843.289062 292.190613 22669.722656 295.243042 15933.141602 297.258209 47235.917969 304.190918 28177.494141 306.207153 21263.453125 321.257355 180723.515625 332.221924 22532.396484 339.267578 299994.9375 406.890381 13396.044922 414.299438 349186.75 431.328369 30775.839844 449.339386 21740.613281 528.379272 57641.050781 529.363525 35328.011719 546.390747 101896.382812 547.379272 23512.867188 564.39917 83115.484375 572.368286 530547.0 589.297607 25458.695312 589.394958 839411.125 590.378845 574280.1875 607.405457 2099431.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357483 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O7/c1-18(4-9-27(38)34-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)35-25(30(41)42)8-5-21(36)16-33/h18-26,29,35-37H,4-17,33H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1 INCHIAUX=QQKAUBXCIMMKCR-ZBMGKRMZSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357483 SCANS=55 50.44854 6411.386719 54.718842 7062.74707 55.055069 41048.917969 56.050259 21721.339844 56.19978 6877.706055 63.468891 7430.774902 64.044167 9035.37207 66.041763 14600.405273 66.045517 113307.710938 67.054817 18665.273438 67.391533 6367.18457 69.070427 13063.313477 74.024132 26531.457031 76.039932 70734.21875 79.05468 25212.013672 81.070518 47702.820312 82.065666 267471.34375 83.085991 18642.03125 84.0812 26462.794922 91.054459 27852.414062 92.549927 64928.121094 92.556358 12288.509766 93.070213 57803.539062 93.590973 7689.854492 95.085899 79231.898438 96.829514 9199.137695 99.092033 19949.402344 100.075974 221144.359375 100.470863 7952.19043 101.060066 8203.444336 105.070107 69799.3125 107.085777 95556.78125 109.101761 59575.605469 112.076317 13087.808594 119.085716 88066.226562 121.101196 101932.398438 123.080948 9775.34668 123.676941 10255.582031 127.086617 12952.695312 128.070572 815664.5 131.085358 37591.554688 133.100983 100512.164062 135.116699 89962.109375 137.096252 12696.462891 143.085007 26926.455078 145.096848 266927.15625 146.081116 112899.773438 147.116516 115457.484375 149.09581 13284.689453 149.13237 70081.882812 151.111694 15936.427734 155.0849 15758.818359 156.065689 19258.900391 157.100769 16806.798828 158.080933 60326.632812 159.116608 81760.929688 161.095459 12434.724609 161.132324 91343.648438 163.107483 322105.03125 163.147614 40820.160156 166.798203 10356.487305 169.100571 16060.704102 171.116806 25718.054688 173.09642 10128.723633 173.132492 47253.863281 175.111618 45401.964844 175.147949 30342.601562 177.127502 76311.882812 183.116959 24503.134766 185.13237 29510.482422 185.547546 8517.768555 187.148239 40366.089844 189.127243 48999.257812 189.16362 16441.289062 191.142868 11981.411133 197.131531 16003.705078 199.148071 25070.529297 201.163361 61472.515625 203.179245 12392.789062 210.292099 7792.875977 211.147919 28520.900391 213.163696 18927.939453 215.142715 9993.223633 215.179565 38957.710938 217.160675 11071.771484 225.163635 24045.712891 227.179001 9361.457031 229.158493 16575.177734 229.194336 14174.553711 231.174423 11742.806641 238.144135 11623.174805 239.179779 26025.697266 241.195892 11206.432617 243.173599 9802.863281 243.210876 13713.345703 250.144119 16109.647461 252.158661 13490.637695 257.189972 23847.365234 264.157837 17779.105469 283.881714 8360.563477 295.242676 10227.164062 297.257996 15275.390625 321.258301 37912.917969 339.268311 43954.65625 414.299622 20876.138672 558.392334 17111.21875 576.39917 168097.765625 594.410339 2069350.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357484 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O7/c1-18(4-9-27(38)34-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)35-25(30(41)42)8-5-21(36)16-33/h18-26,29,35-37H,4-17,33H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1 INCHIAUX=QQKAUBXCIMMKCR-ZBMGKRMZSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357484 SCANS=56 55.054981 173105.6875 56.05014 81081.96875 64.044083 119991.125 65.362801 45084.554688 66.041801 106834.539062 66.045517 710543.0625 67.054657 72158.273438 74.024117 90246.71875 76.039948 487997.0 79.054863 111781.359375 81.070427 407223.625 82.065681 1178648.125 83.085907 90335.695312 84.081253 160271.375 85.12233 43949.8125 85.180092 52811.628906 91.054619 155331.03125 92.552567 328084.25 93.070137 475730.34375 95.049522 45347.457031 95.085953 606826.9375 98.059868 49358.6875 98.663528 52351.183594 99.091957 138659.90625 100.075974 1150484.25 105.070183 451040.15625 107.0858 702182.0625 109.101143 238376.28125 117.070419 88029.398438 119.085587 495740.0 121.101257 646555.4375 123.117378 106436.992188 127.086617 83378.109375 128.070541 4756178.5 129.070404 51221.4375 131.085434 216166.109375 133.101089 777557.3125 135.116592 571778.375 143.085648 100569.929688 144.065201 96188.609375 145.096802 1850779.0 146.080933 694811.125 147.116714 648565.9375 148.599808 53268.855469 149.095856 84295.851562 149.132416 601527.3125 151.111801 63042.523438 156.065247 104924.5 157.101074 166943.40625 158.080688 435186.625 159.116516 502097.90625 161.095779 86514.148438 161.132355 579683.875 162.076141 84319.375 163.107498 2333024.0 163.147446 263098.21875 169.100342 94569.40625 171.116394 121914.46875 173.13237 208200.203125 175.112091 181210.765625 175.14772 613085.5 177.127045 947676.375 183.117493 74129.875 184.09613 52934.242188 185.131927 151675.703125 187.148376 173928.3125 189.127365 242579.0625 189.163895 133575.265625 191.143402 195347.5 197.132828 57461.980469 199.14827 189617.6875 201.125534 48363.644531 201.163406 476066.65625 203.142365 107944.226562 211.147446 218559.21875 213.163284 176858.640625 215.179382 269882.46875 227.180405 102908.773438 229.158463 143247.5625 229.195557 51260.785156 231.173752 72717.085938 238.14389 104196.375 239.178497 119864.953125 241.195541 100046.140625 243.175537 67648.78125 252.159531 135834.875 257.190704 116242.046875 264.159149 66443.414062 295.700775 48958.113281 321.256958 187841.625 339.266937 342725.28125 375.339874 53462.300781 414.299438 212866.875 431.325653 68702.09375 488.99707 54623.957031 539.095703 69308.164062 558.390259 287436.96875 576.400024 2677313.0 594.4104 13054038.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357485 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O7/c1-18(4-9-27(38)35-17-28(39)40)22-6-7-23-29-24(11-13-32(22,23)3)31(2)12-10-20(14-19(31)15-26(29)37)34-16-21(36)5-8-25(33)30(41)42/h18-26,29,34,36-37H,4-17,33H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t18-,19+,20?,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1 INCHIAUX=UKJMYFKGSCPUJP-ZBMGKRMZSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357485 SCANS=57 50.44854 6411.386719 54.718842 7062.74707 55.055069 41048.917969 56.050259 21721.339844 56.19978 6877.706055 63.468891 7430.774902 64.044167 9035.37207 66.041763 14600.405273 66.045517 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9802.863281 243.210876 13713.345703 250.144119 16109.647461 252.158661 13490.637695 257.189972 23847.365234 264.157837 17779.105469 283.881714 8360.563477 295.242676 10227.164062 297.257996 15275.390625 321.258301 37912.917969 339.268311 43954.65625 414.299622 20876.138672 558.392334 17111.21875 576.39917 168097.765625 594.410339 2069350.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357486 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C33H57N3O5/c1-21(8-11-29(39)36-20-30(40)41)25-9-10-26-31-27(13-15-33(25,26)4)32(3)14-12-24(18-23(32)19-28(31)38)35-17-7-5-6-16-34-22(2)37/h21,23-28,31,35,38H,5-20H2,1-4H3,(H,34,37)(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,31+,32+,33-/m1/s1 INCHIAUX=AQKHPUOCDBKELU-WRUQZIQESA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357487 SCANS=59 55.055 78486.117188 62.04409 74681.320312 62.047241 185811.125 64.048347 699938.25 67.054779 135479.234375 69.070503 123386.742188 72.045067 232742.453125 76.03994 369443.125 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234856.921875 579.430054 15142.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016357490 PEPMASS=579.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=UBIZULBDLHDOQN-DCOIORGBSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357490 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544.27002 12448.404297 561.362183 11671.09375 562.282227 57711.9375 579.374878 13007.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016357491 PEPMASS=579.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H50N2O8/c1-17(5-8-26(36)32-15-27(37)38)21-6-7-22-28-23(10-12-31(21,22)4)30(3)11-9-20(13-19(30)14-25(28)35)33-24(29(39)40)16-41-18(2)34/h17,19-25,28,33,35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=UBIZULBDLHDOQN-DCOIORGBSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1027 SUBMITUSER=jzemlin 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357493 SCANS=65 53.910332 12536.336914 55.05492 30943.25 57.94286 17551.841797 59.01881 15080.670898 61.264568 21506.324219 63.262402 25275.365234 63.265919 220575.515625 63.280998 12822.240234 67.054993 45158.121094 73.575912 15535.793945 76.039917 179216.375 79.054787 66698.351562 81.070511 185843.21875 83.08606 41113.566406 87.273842 17649.804688 91.054657 94819.679688 92.547127 37822.675781 92.553589 116985.820312 93.070328 229876.484375 94.487679 16401.6875 95.085953 286876.1875 103.054489 133294.453125 104.070778 49670.785156 105.070107 223908.484375 107.0858 280370.46875 108.044632 47718.285156 109.101242 86323.179688 110.060204 42525.582031 112.075813 32153.492188 119.085442 190522.796875 120.080856 3069746.75 121.101128 266716.3125 121.109123 24057.007812 122.096764 29915.214844 123.067863 379985.34375 123.116791 25192.576172 125.096947 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TITLE=CCMSLIB00016357494 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-34(25,26)3)33(2)15-13-24(17-23(33)18-28(32)37)35-19-29(38)22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1 INCHIAUX=OJBIAFRNPSQKQK-WYYJZIAESA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357494 SCANS=66 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INCHI=InChI=1S/C28H49N2O8P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38-39(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=JPPHRTHQQJMCMM-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357496 SCANS=68 50.81538 5633.483887 52.81459 2827.158691 52.81683 10512.504883 55.7976 2478.86499 56.050098 5076.087402 60.261162 2688.066406 61.026058 2525.016357 61.701809 7556.409668 63.703072 9015.135742 67.054817 4588.803711 76.039917 18209.332031 79.054741 6240.89502 81.070503 20852.384766 81.694641 2514.605957 83.085999 2690.832764 85.065598 4146.931641 91.054764 8835.165039 92.549957 22366.861328 93.070129 17472.585938 95.085907 18714.388672 95.8517 3078.026123 102.055252 39415.917969 102.710838 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13542.706055 189.16333 6945.358398 191.142868 6001.15625 197.132812 7650.067383 199.148514 12722.242188 200.032135 12481.719727 201.163437 24896.085938 203.181076 3761.462646 205.156891 3347.254639 211.148224 10340.631836 212.161545 3189.510254 213.163773 6464.82373 215.179733 13747.946289 217.159119 3533.811523 217.195618 3126.818115 224.666672 3773.827881 225.163925 6857.509766 227.179947 5345.22998 229.159561 9478.430664 229.19516 3325.607422 239.179367 9002.449219 243.174179 4994.327148 243.210693 3917.753418 252.158234 5528.774414 266.174225 4826.118164 292.018768 3480.312256 321.257172 20177.273438 339.267914 22153.107422 356.29483 8505.15332 370.197174 3924.237793 414.299255 18783.986328 457.341614 113871.992188 475.352325 181963.921875 498.246887 4233.928711 503.740173 3548.285889 544.380188 3632.638672 555.318481 129965.875 555.404053 5237.503906 556.338379 3715.930176 573.333862 213517.453125 576.865662 4183.194336 END IONS BEGIN IONS TITLE=CCMSLIB00016357497 PEPMASS=573.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O8P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38-39(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=JPPHRTHQQJMCMM-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357497 SCANS=69 50.815392 88109.140625 50.99107 3416.080566 52.816551 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9993.541992 125.095581 6814.202637 128.062485 5188.68457 129.069138 9336.930664 130.049301 4823.366699 130.064514 4784.219727 131.085464 42273.347656 133.091492 5628.630371 133.101089 136105.359375 135.080246 7806.925781 135.116592 111053.53125 136.075317 4742.981445 137.095673 15618.604492 138.090546 8343.862305 142.02623 386605.65625 142.036346 4826.785645 142.049896 5320.652344 143.085526 25581.472656 144.092499 5720.955078 145.101028 97204.054688 147.078064 3873.24707 147.105621 6429.112305 147.116653 130416.5625 149.095383 14395.129883 149.132523 89690.804688 150.090881 10412.036133 151.074982 18433.21875 151.110901 15649.760742 152.106705 5684.010742 155.084534 11883.680664 156.06485 16186.079102 157.10083 33410.589844 158.068924 5647.865234 158.080933 83059.703125 159.103333 4385.74707 159.116592 114239.390625 161.094818 8815.327148 161.132309 118092.757812 163.11174 60478.773438 163.147888 57289.648438 165.126312 5956.103516 166.121201 7109.021484 166.246338 4140.158203 168.101242 5036.795898 169.1008 15892.056641 171.116501 35374.539062 172.096039 5579.829102 172.123398 4031.340088 173.132355 52218.308594 175.111877 32061.115234 175.133194 7381.45166 175.147797 110444.609375 177.127136 150734.640625 177.162643 7241.152832 180.041489 5198.14209 183.101212 3765.430664 183.116074 19886.701172 184.097656 5350.849121 185.132248 38901.375 187.110992 5927.941895 187.148499 48348.136719 189.127106 34268.132812 189.1633 33001.613281 191.142792 24594.396484 196.124069 4409.98584 197.13205 18732.867188 198.086761 5778.725586 198.112259 5573.899902 199.147339 40761.871094 201.126038 6109.181641 201.144501 7747.521973 201.163452 170022.0 202.085403 5778.351562 203.142319 15798.21582 203.178131 14154.1875 205.15773 8021.01123 209.131622 5940.158203 211.14827 41603.46875 212.127487 14708.271484 213.163727 39171.023438 215.144485 9027.386719 215.17897 93857.851562 217.158951 22884.181641 217.194611 8026.805176 224.128082 4743.477539 225.164246 18880.082031 226.143173 6029.931641 227.178436 14393.948242 229.15831 25539.724609 229.193741 18375.298828 231.174225 25351.583984 234.147125 4840.759277 238.143402 16104.267578 239.179016 28714.384766 240.159439 5100.604492 241.193604 11398.797852 243.17395 13428.9375 243.210281 15685.615234 245.189911 5028.521484 250.142685 8704.523438 251.179031 6413.532715 252.160034 21938.046875 253.194275 6234.162109 255.210281 5341.625488 257.190033 23203.345703 264.160095 9266.604492 265.193909 9435.824219 266.174347 5588.739746 279.209106 9771.612305 280.190826 6464.302246 292.190521 8952.425781 297.220306 4784.088379 297.257141 15129.31543 304.190186 9196.579102 306.205475 5375.15625 311.23587 6637.507812 318.203674 6041.642578 321.257721 61804.492188 332.220276 6050.703125 335.23587 4113.234863 339.267426 77752.34375 381.325439 6961.481445 382.308716 42724.777344 396.289307 6911.105469 404.922607 4810.916504 414.30069 32472.263672 439.331635 95921.398438 457.341675 1585852.375 458.353546 6101.403809 475.3526 426747.4375 480.287598 34761.210938 498.230743 5824.806152 498.292267 17315.699219 537.30542 19355.824219 555.318542 924853.9375 573.332092 958323.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357498 PEPMASS=617.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H49N2O10P/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(27(36)37)15-41-42(38,39)40/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)(H2,38,39,40)/t16-,17+,18?,19-,20+,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=AFJOFPVFERIGRJ-ATWSSQPGSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357498 SCANS=70 52.107288 5521.540527 55.054958 12460.758789 55.703381 56434.03125 56.373421 5834.909668 57.70438 6924.091797 61.2159 6245.315918 64.380836 5811.834961 66.589607 19126.25 67.054863 23094.103516 68.41169 6256.259766 68.590523 7500.165527 69.070457 9668.19043 69.685699 6018.797852 70.029243 6458.766602 76.036118 7833.932129 76.039963 108709.765625 79.054588 23959.634766 81.070457 75341.867188 83.085953 9475.290039 85.065178 12611.59668 88.039833 531643.5 88.044434 5995.123047 91.054626 25566.724609 92.551964 35415.851562 93.070343 69359.359375 95.049309 6785.472656 95.08596 72414.242188 105.07019 82501.078125 107.085777 110434.015625 109.075928 10786.066406 109.101387 59896.097656 110.687843 6288.580566 112.075699 12378.051758 117.070312 12604.999023 119.085571 100045.65625 120.08094 12913.199219 121.101242 115442.328125 123.080856 13418.618164 123.11673 21468.257812 125.096008 9525.899414 129.069717 8424.982422 131.085312 48904.847656 133.101028 122618.484375 135.080353 9549.110352 135.116669 100297.210938 137.095535 14440.696289 138.090836 8046.726562 143.085556 26884.091797 144.022095 5913.899414 145.061142 10553.101562 145.101044 102606.140625 147.116623 109418.476562 149.095779 18861.009766 149.132355 100560.171875 151.111557 12328.545898 155.085297 11504.023438 156.065536 11633.493164 157.100998 29510.248047 158.080887 102047.6875 159.116592 77367.640625 161.095352 11800.533203 161.132187 95225.671875 163.111374 51351.058594 163.148071 44846.808594 165.128143 8464.296875 166.085297 11409.019531 169.101151 26529.130859 170.092041 8816.048828 171.116699 24220.367188 172.096695 8751.727539 173.132172 43445.984375 175.111481 33435.359375 175.147781 112786.304688 177.127106 125339.046875 177.163422 9073.762695 180.102249 7940.290527 183.116699 13629.013672 185.132278 45975.765625 186.01593 336020.53125 186.032715 13797.231445 187.14801 50793.273438 189.127197 39523.5 189.163773 42090.511719 191.142563 32286.732422 197.131729 13922.411133 199.148285 48111.296875 201.163559 191901.5625 201.18158 13571.186523 203.143021 12586.605469 203.179474 16538.832031 211.148422 46159.144531 212.128082 21406.515625 213.1633 38956.871094 215.144257 11024.785156 215.179138 121024.421875 217.158554 27908.15625 217.194077 8184.25 224.129333 9036.941406 225.16423 19507.021484 226.143631 12590.287109 227.178909 23415.808594 229.158447 30395.617188 229.194382 21844.773438 231.174149 17542.117188 238.143234 28365.501953 239.178894 37936.621094 241.131058 10601.602539 241.195389 11453.819336 243.174484 20700.091797 243.210419 20895.189453 245.190323 9177.152344 252.159164 25309.779297 253.194168 9583.717773 257.189209 20469.919922 264.158905 15242.551758 265.194458 10907.407227 266.175232 20944.740234 292.190796 11726.019531 304.188141 9309.044922 306.205444 12209.195312 318.20575 7530.089844 321.25708 85266.554688 332.222626 8915.936523 339.267426 140141.6875 414.300018 152453.9375 426.300568 27750.052734 483.321442 30579.212891 501.331543 1024054.875 513.358154 8343.337891 519.342834 135667.015625 524.275146 20578.517578 558.063354 8035.92334 581.295288 19150.041016 599.308289 383548.65625 599.394592 16672.597656 617.317993 149552.171875 617.411133 34378.289062 620.037231 6961.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016357499 PEPMASS=617.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H49N2O10P/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(27(36)37)15-41-42(38,39)40/h16-23,26,31-32H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)(H2,38,39,40)/t16-,17+,18?,19-,20+,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=AFJOFPVFERIGRJ-ATWSSQPGSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357499 SCANS=71 50.792801 2477.836426 55.055012 4087.474121 55.703232 7582.365234 57.704281 5418.819336 66.5896 4570.182129 67.054817 5779.866699 67.142967 2772.117676 68.590523 3027.833252 69.070427 7519.533203 70.029404 3612.88501 73.549744 3478.132568 73.7118 3593.289307 76.039978 51151.652344 79.05471 10674.898438 81.070511 33609.550781 82.503548 3363.366699 83.085861 8097.609375 85.065002 3863.885742 88.031792 5052.946289 88.03981 308098.625 88.044609 3678.592041 88.047737 5132.208496 91.054497 15908.764648 92.553078 19729.619141 93.070442 27114.158203 95.080963 4300.095703 95.086052 38847.261719 97.10083 3324.361816 105.070107 29794.302734 107.08577 53443.550781 109.076103 4731.942383 109.101433 23750.054688 110.071358 10719.112305 113.895699 3257.51709 117.069702 5858.297363 119.085564 49352.398438 120.080856 19652.208984 121.101303 47633.875 123.080368 7270.807617 123.1166 9660.533203 129.06958 4478.841797 131.085709 24330.978516 133.100998 55511.0 135.116638 54412.636719 138.091263 5369.003906 142.025925 7881.402832 143.08519 11147.360352 145.100983 38163.816406 147.116531 71468.429688 149.095612 4221.858398 149.132248 52350.992188 151.07518 25546.539062 151.111511 5008.724121 152.080536 4235.464355 155.085434 7159.088867 156.064911 7422.724609 156.077148 8744.425781 157.1008 18395.333984 158.080948 60531.21875 159.116486 46685.179688 161.096008 4396.114746 161.132111 51977.441406 163.111389 26982.958984 163.14772 27878.564453 166.085068 5091.133789 168.062851 3838.817871 169.10054 10643.943359 170.092606 5140.08252 171.116302 12622.695312 172.095779 4850.745117 173.132172 26409.056641 175.111938 17332.238281 175.14769 39854.941406 177.126968 45608.148438 183.116074 10116.457031 185.069016 4347.933594 185.132141 17993.484375 186.015961 237169.3125 187.147781 20757.123047 189.127106 19769.994141 189.163315 22383.248047 191.143036 10763.560547 196.124359 5606.611328 197.131912 5907.999512 198.086777 4769.697266 198.111374 3791.830078 199.147644 19795.169922 201.163589 53093.101562 203.142563 10375.575195 203.179749 5940.570312 209.13237 4594.424805 210.112793 3825.341309 211.147766 23378.337891 212.127777 6952.820801 213.163528 14634.880859 215.178772 39893.441406 217.158249 10941.503906 217.193909 5200.931152 218.794113 4547.961426 225.163406 11916.024414 226.143188 4062.808594 227.179459 9764.856445 229.158783 19981.638672 229.194611 9626.858398 231.173752 6373.201172 238.143951 17832.599609 239.179001 12670.514648 241.195389 4681.776855 243.175232 4601.044434 243.209702 11295.327148 252.158905 13858.178711 253.195923 4284.679199 257.189575 9393.570312 264.158783 12067.179688 266.174164 4731.62207 292.18927 5765.556152 297.256073 6538.073242 304.191467 4643.472656 306.206177 6197.023926 321.256744 45964.539062 332.220764 6125.033203 339.267853 69520.90625 396.290771 3991.153564 414.299255 102888.390625 457.342041 5818.864746 476.355927 21598.052734 483.32077 5159.38623 501.331299 151164.625 519.343018 100768.46875 540.086975 3596.588379 574.331421 10071.984375 582.905701 4159.483398 599.306152 70079.148438 599.391052 7712.20752 617.302856 47609.992188 617.407715 45259.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357500 PEPMASS=631.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1 INCHIAUX=XVFZDEUNUPHRNX-UFBMEXOJSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357500 SCANS=72 51.728642 2838.226074 56.04792 2973.116943 56.050282 33996.386719 57.260521 7393.488281 59.261799 19730.154297 64.107117 3250.453857 67.054718 7509.007812 72.666603 3325.387207 76.0401 27718.451172 79.05471 10229.823242 81.070518 19195.847656 83.086052 6135.672363 84.044823 10069.053711 85.065292 3879.183594 91.054512 14743.480469 92.549889 14713.835938 93.070183 27016.851562 93.775589 3972.265137 95.049622 3909.69873 95.08596 23944.9375 102.048363 7878.336914 102.055237 307520.625 102.060829 5317.451172 102.062241 8875.753906 105.070007 24215.382812 106.064934 4659.442871 107.079689 4012.322266 107.085823 34091.121094 109.064743 3621.45166 109.101196 14407.263672 110.071693 3878.425049 119.049492 4035.373535 119.085678 33279.207031 120.080917 32346.71875 121.101242 33160.582031 123.116852 5369.732422 131.085739 9433.71875 133.100998 40175.488281 135.116776 26768.255859 138.090866 5475.938965 143.085587 7183.052734 145.101181 25963.285156 147.116653 41089.253906 149.096481 4587.390625 149.132507 30179.923828 151.063507 5608.250488 151.075211 66684.226562 151.087234 5130.954102 151.111343 6860.348145 156.640244 3354.365234 157.100693 10488.077148 158.081039 30615.525391 159.076569 7518.291016 159.116486 32432.841797 161.132416 40034.824219 163.111588 26593.875 163.147781 17505.421875 166.085739 7224.762695 168.101562 10776.423828 169.100769 7766.480469 173.132416 14423.413086 175.11174 11465.647461 175.147659 35505.230469 177.12738 30206.171875 177.163559 4626.697754 183.116577 7107.128418 185.132187 14308.524414 187.147812 13618.408203 189.126892 14928.246094 189.163406 8022.474609 191.14325 7283.785156 197.132324 10302.573242 199.147781 12045.418945 200.031433 130306.3125 201.1633 38144.957031 203.142593 5802.467773 203.179352 5188.46582 211.147629 16575.462891 213.163467 10326.901367 215.14212 4305.946289 215.178741 22334.515625 217.158279 5577.068848 225.162643 11195.115234 227.179153 8625.572266 229.158173 10304.174805 229.194382 9369.30957 231.174194 8851.267578 238.143906 4057.580322 239.178757 9064.055664 241.128387 4744.082031 243.173752 4512.813477 243.211578 7723.019531 250.142181 4025.273926 252.158859 7324.654785 257.188477 10162.007812 266.174988 4985.457031 304.192657 4169.48584 321.257263 27035.667969 332.221893 7009.724609 339.267395 42309.570312 388.23233 4247.81543 414.299805 56904.101562 458.324127 9933.206055 497.338226 7819.064941 515.347595 131216.6875 533.357788 369090.34375 540.515808 4104.89502 613.32428 13212.449219 631.307434 57809.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016357501 PEPMASS=631.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1 INCHIAUX=XVFZDEUNUPHRNX-UFBMEXOJSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357501 SCANS=73 51.376949 2812.947021 56.050301 25242.365234 57.257679 7264.087891 57.260681 29622.798828 57.33831 2558.474854 59.25906 5972.673828 59.261822 14204.790039 67.055023 6029.6875 69.315178 3348.745361 76.039871 35386.996094 76.058067 2800.229248 79.054672 9870.575195 81.070389 24629.945312 83.085907 4924.880859 84.044899 6861.400391 85.065117 8218.045898 90.517197 3280.506348 91.054642 11442.205078 92.548347 13083.166992 92.55497 12677.577148 93.070412 25395.658203 95.085854 32768.082031 99.557503 3055.664307 102.05529 234156.515625 102.062477 6161.385254 105.070107 27643.476562 107.085823 45808.109375 109.101501 19135.611328 117.069733 5994.301758 119.085487 35476.378906 120.08065 5305.176758 121.101227 45197.886719 123.116867 10543.793945 125.096718 3905.142334 127.032761 3849.509521 131.085617 22278.642578 133.101044 47068.972656 135.116821 45836.523438 137.095978 6642.650391 138.0914 4105.663574 143.084991 9777.186523 145.100845 31259.195312 147.116547 45515.835938 149.095993 5490.463379 149.132309 33551.824219 151.075073 40657.003906 151.110352 4807.165527 152.106949 3928.765381 155.084686 4430.008301 156.065048 6976.193848 157.101166 10397.503906 158.080872 29591.980469 159.076324 10917.095703 159.116501 35774.851562 161.132294 51370.988281 163.11174 23458.164062 163.14769 16691.226562 168.088211 3446.465332 168.101913 10305.374023 169.100601 5065.25293 171.116684 13021.583984 173.132065 16918.296875 175.11142 18243.169922 175.147858 46432.222656 177.127167 60328.375 183.115112 5847.62207 185.132568 12051.564453 187.148087 12750.542969 189.126633 16314.147461 189.163727 13826.678711 191.143173 9974.125977 197.131287 7378.246582 199.148087 16630.341797 200.031296 47604.089844 201.163376 61642.832031 203.143143 8890.750977 203.179016 10537.834961 209.132736 5431.913574 211.14769 19347.234375 212.127823 6716.228516 213.163086 9631.59082 215.179062 34429.226562 216.182739 3545.995117 217.158234 10451.981445 225.164215 7652.947266 227.178879 7967.647461 229.158417 13547.650391 229.19545 9820.740234 238.143387 10212.522461 239.179306 7790.725586 241.193008 5564.244629 243.174698 6667.479492 243.211136 9391.423828 252.15947 10853.835938 255.210022 4898.783691 257.189423 7983.808594 262.857666 3961.387695 264.159119 7630.849609 265.195251 5954.828613 267.264496 4708.945801 283.205658 4199.157715 297.25766 5108.602539 304.189362 3860.123047 321.258118 34721.730469 339.267365 41872.371094 414.299011 39640.753906 440.315765 15182.370117 446.288879 5297.668457 497.335449 23638.179688 515.347351 566099.25 533.357727 286721.09375 613.324707 37509.234375 631.331299 41691.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016357502 PEPMASS=631.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1 INCHIAUX=XVFZDEUNUPHRNX-UFBMEXOJSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357502 SCANS=74 52.334431 10718.412109 55.055092 33759.78125 56.050301 235588.5 57.25769 25983.724609 57.260738 87366.601562 59.258709 17855.806641 59.261929 139777.59375 60.46661 12283.044922 65.839073 12828.454102 67.054893 44542.816406 67.096031 12521.706055 68.146561 14982.466797 69.07045 22054.013672 76.03997 252806.46875 79.054703 55021.832031 81.070473 207451.203125 83.086151 57304.992188 84.044807 66345.085938 85.065277 25259.601562 91.054749 86562.976562 92.549606 92695.820312 93.070374 202613.046875 95.085953 245239.140625 97.101158 19889.722656 102.055267 2118208.0 105.070236 178816.046875 107.085701 321748.4375 109.064941 15710.867188 109.101303 156066.15625 111.080643 30149.648438 112.075783 19836.677734 117.070107 27360.814453 119.085693 268389.84375 120.081718 13600.007812 121.077873 13851.243164 121.10125 287531.125 123.080421 29363.376953 123.116913 52347.613281 125.09597 24605.378906 129.070099 23824.107422 131.085342 116677.335938 131.75238 14164.123047 133.101151 296744.0625 135.116623 278350.90625 137.095276 27299.734375 143.085587 55422.90625 145.101059 200044.703125 146.492737 12935.162109 147.116608 381289.59375 149.096191 29559.449219 149.132324 244549.375 151.111435 35686.929688 155.085892 35670.992188 156.065445 49638.589844 157.100952 95005.6875 158.081055 275961.46875 158.093994 14591.120117 159.116669 269539.9375 159.128723 19367.263672 161.095642 25438.728516 161.132278 341908.5 161.144684 21994.458984 162.309235 16722.947266 163.111572 194861.9375 163.148224 120844.390625 165.127884 23528.835938 166.123489 19403.101562 169.100983 70872.0625 171.116455 105835.5625 173.132385 128496.15625 175.111374 142488.265625 175.147751 219662.6875 175.234467 17415.095703 177.127029 285009.09375 177.162796 27392.732422 183.117126 47819.375 185.132233 116117.898438 186.113312 19444.005859 187.147812 114366.039062 189.127396 126380.585938 189.164261 84180.625 191.142929 77711.75 197.132492 57115.242188 198.113815 18326.707031 199.147766 88156.046875 200.03157 712926.6875 201.163422 254779.375 203.143097 50655.585938 203.17984 48003.277344 205.158875 17199.691406 209.133713 18869.707031 211.147675 134257.921875 212.128464 27746.378906 213.164169 75473.578125 215.14473 24825.853516 215.179062 180397.125 217.158615 43877.144531 225.163849 104112.523438 226.144363 18660.806641 227.179611 58179.710938 229.158646 81411.710938 229.195343 57793.914062 231.174286 37466.890625 238.144089 68468.015625 239.179138 84806.257812 241.194702 33934.421875 243.174118 52156.703125 243.210968 64708.3125 250.144196 30438.503906 252.158661 79922.335938 253.194244 16713.683594 253.370148 14840.21875 255.211945 25699.134766 257.18927 68966.523438 259.205872 22547.636719 264.159302 50297.269531 265.193268 24074.673828 266.174805 20647.146484 278.174927 27946.234375 295.243896 17488.523438 297.258484 54809.894531 299.29715 17687.306641 304.190186 39456.441406 321.256592 286963.53125 332.220337 21882.927734 339.267517 334490.0 414.299469 385676.125 440.312988 23256.931641 464.007751 15847.681641 471.357635 19149.464844 497.337158 29732.609375 515.347229 1662950.25 533.357849 2758838.75 613.323059 275227.84375 631.330078 247928.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357503 PEPMASS=653.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O10P/c1-16(5-8-24(34)31-15-25(35)36)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)33)32-27(28(37)38)17(2)42-43(39,40)41/h16-23,26-27,32-33H,5-15H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)(H2,39,40,41)/t16-,17-,18+,19?,20-,21+,22+,23-,26+,27+,29+,30-/m1/s1 INCHIAUX=XVFZDEUNUPHRNX-UFBMEXOJSA-N PUBMED=3-oxo-glyco_DCA_P8_B3_batch3.mzML:scan:976 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357503 SCANS=75 50.476662 9383.0 56.81649 13150.111328 61.701462 3340.413818 61.704189 12458.125977 92.551971 18005.304688 98.021591 4436.493164 102.055229 5424.916504 107.085648 3518.018311 109.07605 6185.186035 112.547546 2933.247803 120.966148 6127.802734 147.116898 3594.199707 170.092331 4275.855957 226.862366 3920.82666 241.128311 9258.09375 281.272797 3828.792969 376.0242 3659.313477 391.073456 3518.091064 454.227051 7162.251465 454.291718 207123.3125 454.357544 6352.71875 493.339294 5276.131348 511.349731 254190.796875 511.412964 4192.882812 527.34375 4038.548096 533.357056 4262.135742 544.594482 3881.558105 555.251709 3251.154297 555.339478 213871.15625 555.408081 3716.783936 555.427246 6376.876953 653.309448 7329.369141 653.422607 8149.732422 674.429443 5164.342773 END IONS BEGIN IONS TITLE=CCMSLIB00016357504 PEPMASS=569.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1 INCHIAUX=HFSCVFKUHJRNER-YYUZZGQTSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357504 SCANS=76 50.469521 26647.607422 52.927879 143141.171875 54.630402 29108.271484 55.05492 95883.65625 61.264778 335364.21875 63.262409 80896.09375 63.265919 652400.0 63.678181 26841.824219 64.686203 28366.523438 66.552147 27342.498047 67.054932 215868.15625 68.253273 28013.990234 69.070457 97597.132812 70.318443 27323.019531 71.752663 33694.375 76.036163 59900.460938 76.040024 670145.5 77.039284 33891.394531 79.055 260476.75 81.070457 595426.625 83.085854 58719.40625 85.065231 108269.304688 91.054733 205112.46875 92.549057 149922.5625 92.555397 55552.015625 93.057793 92960.773438 93.070412 709935.9375 94.041679 102453.953125 95.049553 68970.5625 95.085922 965397.5 95.09034 20464.806641 97.101677 77162.726562 104.049767 40856.449219 105.070122 503112.78125 106.065086 49063.140625 107.085762 887694.1875 108.045349 168261.0 108.057114 626839.125 109.052094 33086.445312 109.064949 238763.875 109.101471 440469.40625 111.080513 92373.84375 112.075897 63687.605469 117.069817 47558.699219 119.085716 661807.25 121.052238 511035.59375 121.065048 31896.951172 121.101357 873317.6875 121.110107 53224.226562 122.059639 75957.570312 123.06794 612682.3125 123.08017 61514.925781 123.116768 206592.90625 124.075737 687141.8125 125.096092 59189.121094 129.069901 49285.421875 131.085571 286428.0 133.101044 761365.5625 135.080307 52391.917969 135.116837 636789.0625 136.029297 35875.179688 136.039917 733995.875 136.0466 41689.398438 136.075577 28264648.0 136.097122 203394.921875 137.079041 42899.375 137.096344 56332.011719 138.091492 38671.417969 143.085922 176851.359375 145.100876 454637.1875 147.116776 620430.75 148.074615 73752.445312 149.096069 83526.273438 149.132462 447580.03125 150.091156 404254.5625 151.11145 109069.398438 154.049454 383767.78125 155.085236 44394.730469 157.100662 182505.515625 158.080978 313265.40625 159.11676 600299.75 160.075394 179106.109375 161.083801 41095.289062 161.095871 53077.035156 161.132217 440112.6875 162.091476 112322.96875 163.111389 276828.0625 163.147629 233147.734375 165.127502 56944.566406 169.100693 71193.960938 171.116791 146208.609375 172.096466 46139.558594 173.132202 408654.65625 174.091629 251181.921875 175.111755 87884.75 175.147903 431458.75 176.106781 238416.59375 177.127213 594837.125 177.163284 74345.421875 183.116486 62540.140625 185.132309 175387.984375 187.148117 242935.3125 188.107025 85371.523438 189.127365 141320.515625 189.163086 250441.65625 190.122864 71907.125 191.141693 166252.234375 195.347916 36476.253906 197.131866 45325.8125 199.14769 190908.125 200.107208 35584.140625 201.163315 219571.546875 203.143784 85704.421875 203.179947 102571.625 205.159012 40170.996094 211.147812 96461.40625 213.16333 352596.0 215.179153 264778.46875 217.158875 107588.226562 217.195114 76338.890625 221.690811 35955.738281 225.163696 87506.789062 226.144241 52569.613281 227.178665 196373.96875 228.136398 36476.800781 229.159073 71134.265625 229.194885 173032.15625 231.174316 140836.171875 239.180511 96542.945312 241.194839 147666.984375 242.154205 67631.601562 243.174622 40355.378906 243.210602 78132.8125 244.169739 42448.753906 247.462585 35402.914062 252.159134 50924.046875 255.210175 97367.234375 257.189728 71846.9375 294.20813 35877.820312 307.241058 37165.09375 309.255646 59878.964844 323.272308 240190.921875 335.272797 235613.390625 336.231293 50240.871094 341.283661 196165.40625 350.24707 70793.53125 353.282501 266593.90625 384.664581 43236.339844 392.295471 145105.953125 416.317139 248819.484375 428.315063 93482.523438 448.359192 50447.429688 458.344177 122882.796875 476.280212 50859.101562 476.351807 2906194.25 489.379852 55836.375 494.370911 43172.550781 533.375244 56845.265625 551.383789 6129664.0 569.394165 12157112.0 570.4021 41385.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016357505 PEPMASS=569.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1 INCHIAUX=HFSCVFKUHJRNER-YYUZZGQTSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:4505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357505 SCANS=77 55.22728 2575.672363 58.315208 2504.17041 60.652302 2376.532959 60.729 2437.466309 62.568539 2265.295654 63.265808 3537.214355 69.070457 3132.858643 76.040009 16106.198242 79.054466 3950.44458 81.070259 12996.689453 88.529541 3396.583496 91.054642 2752.977051 92.551918 22728.0 93.07029 7477.315918 95.08593 16358.547852 105.069977 8248.511719 107.085663 14766.118164 109.101517 7002.665527 119.085983 6775.669434 121.100967 15754.817383 124.298721 3234.456055 131.085281 7308.709961 131.599472 2832.749268 133.101288 7951.664551 135.116745 16712.103516 136.0392 103906.6875 136.075592 137167.875 143.085388 3641.240479 145.101242 6928.114258 147.116684 15205.410156 149.132553 9381.895508 151.11174 6311.249512 154.049713 66686.945312 157.101013 4085.88916 158.081314 4596.135254 159.116364 11494.246094 160.298813 2740.326172 161.132263 10926.366211 163.111923 5932.645996 163.147736 8184.010742 171.11528 4910.324219 173.132828 4166.749023 175.148026 10462.359375 177.12706 8462.260742 177.163406 6158.290039 185.132507 3843.555176 187.147568 5346.89502 189.164185 3092.269775 191.142929 3903.66626 196.423538 3077.2771 199.147018 5075.366699 201.163681 4611.561035 203.179626 7167.568359 213.163147 10936.224609 215.17984 6748.527344 227.179123 8339.054688 231.174988 4486.600098 323.272491 31470.189453 341.283051 27939.789062 416.315399 52063.691406 551.384033 20646.123047 569.385559 50179.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016357506 PEPMASS=569.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O6/c1-19(7-12-28(37)34-18-29(38)39)24-10-11-25-22-9-8-20-17-21(35-30-23(31(40)41)5-4-6-27(30)36)13-15-32(20,2)26(22)14-16-33(24,25)3/h4-6,19-22,24-26,35-36H,7-18H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,24-,25+,26+,32+,33-/m1/s1 INCHIAUX=HFSCVFKUHJRNER-YYUZZGQTSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357506 SCANS=78 53.03957 12419.676758 55.018829 14870.920898 55.05505 58316.675781 57.0709 7937.185059 59.19957 6584.68457 63.023941 8010.220703 63.262138 14075.585938 63.266079 10840.878906 65.03936 6904.47168 66.725952 7338.780273 67.054977 143297.3125 67.058533 11839.679688 69.070587 72219.65625 71.295937 6896.913086 76.036331 16534.439453 76.039948 839219.1875 77.039177 11065.50293 79.054832 131152.75 80.049797 62412.128906 81.066559 9509.606445 81.070457 532068.625 81.075363 18441.257812 82.253441 7190.177734 83.049889 13908.394531 83.086082 125183.890625 83.090874 8118.492188 85.065331 78677.296875 88.283882 7750.083008 91.054581 128831.882812 92.548523 19430.416016 92.554543 16765.390625 93.064278 11549.15332 93.065941 6341.145508 93.070312 415691.40625 95.04966 17023.386719 95.079643 13289.191406 95.08075 9879.544922 95.085907 630977.6875 97.065338 36639.898438 97.101486 43650.257812 98.866623 6677.868164 99.080856 11585.708984 105.063072 17608.365234 105.070168 317306.28125 107.078148 11072.87207 107.079933 9562.404297 107.085777 672331.25 107.09655 10536.759766 108.044579 183286.140625 109.065247 43079.160156 109.101418 506995.34375 110.060349 26643.933594 111.080643 90365.78125 111.117439 13658.292969 112.076103 51392.476562 114.05558 14493.019531 114.09198 8004.900391 117.070221 59097.296875 119.078827 6736.833984 119.085663 353000.21875 119.09433 12784.374023 121.06517 15124.795898 121.094368 10371.463867 121.101227 668731.25 122.060341 18240.724609 123.031754 19015.216797 123.068176 17932.882812 123.080292 70743.140625 123.116882 171307.390625 124.075783 56804.808594 125.096184 54424.472656 126.055107 29100.021484 126.09166 16817.621094 127.075287 10504.875 128.062271 8654.712891 129.070236 23912.1875 130.065109 38006.394531 131.069473 11357.082031 131.085495 204101.765625 133.092697 7512.92041 133.101074 471566.84375 135.080841 38500.25 135.108795 13420.679688 135.116684 807434.1875 136.017685 51834.71875 136.022583 47888.933594 136.031006 124525.90625 136.039154 6869031.0 136.060944 36862.316406 136.075363 63754.171875 137.042725 16855.242188 137.059601 76055.007812 137.095932 75615.445312 137.132141 49574.921875 138.091003 81014.578125 139.111771 21062.277344 141.069885 8208.274414 142.077591 15783.344727 143.085281 91158.898438 144.092621 17873.474609 145.089081 12459.625 145.100998 383092.375 145.112946 11722.798828 147.08168 7731.444336 147.107254 8517.384766 147.116623 542350.8125 149.095779 76422.070312 149.122711 8912.626953 149.132278 676854.125 151.11145 163062.375 151.147736 24104.501953 152.106812 18053.931641 153.127289 10549.993164 154.024033 24334.535156 154.049622 3269277.25 154.08403 14911.518555 155.085846 11657.338867 156.064667 17510.474609 157.101089 152509.015625 158.070786 6035.397461 158.080994 310423.5625 158.094498 13536.179688 158.108627 13230.615234 159.116577 589501.9375 159.130371 13354.378906 161.096039 20653.761719 161.118622 18198.548828 161.132233 452921.78125 161.146301 9359.890625 162.09079 10648.873047 163.111481 188800.0625 163.137299 6061.044434 163.147812 394865.5 165.127319 111134.679688 166.122681 11415.907227 169.100983 18106.621094 171.116516 133729.234375 172.096329 112829.984375 173.132248 273275.4375 175.111893 33077.273438 175.147781 291245.3125 177.11528 9867.617188 177.127121 492988.84375 177.163101 189023.046875 179.142883 67234.117188 180.137955 9538.8125 183.116959 16208.390625 184.096527 29805.121094 185.132156 162949.125 186.112152 47631.410156 187.131027 15172.307617 187.147873 356455.5 189.128204 37091.527344 189.163483 285323.875 191.142715 245089.921875 191.160629 8136.783691 191.178452 35802.238281 193.158554 24206.070312 197.132355 29909.736328 198.112549 33704.472656 199.147751 176005.703125 200.127792 21680.779297 201.163406 217676.125 202.086029 35088.320312 203.089813 7641.833496 203.143433 33216.0625 203.179123 217313.734375 205.158508 116616.914062 205.194672 7915.412598 206.152756 12105.84375 207.173767 15825.878906 209.128998 7845.654297 210.112274 21468.345703 211.147659 23403.441406 212.127792 50918.867188 213.163361 378745.9375 214.143585 20092.027344 215.179214 200645.3125 217.159546 64830.054688 217.194656 156586.578125 219.174347 70956.53125 224.127289 25569.449219 225.163254 23815.064453 226.143478 93927.921875 227.179108 273405.5 229.194382 110863.328125 231.173981 127671.429688 231.209549 61206.773438 233.190338 40360.34375 238.143326 59826.875 239.179001 30705.277344 240.159012 103503.882812 241.194473 205368.421875 243.210251 93227.914062 245.189438 101642.71875 245.225952 33027.386719 247.205704 9944.709961 250.143372 13945.663086 252.15889 174497.21875 253.195007 50653.324219 254.175217 73589.523438 255.210037 28660.007812 257.226105 18572.369141 259.204865 64585.378906 266.174408 96723.921875 267.209961 64247.410156 268.190887 48411.484375 280.189758 69903.367188 281.225128 38276.515625 282.205231 18065.09375 283.240845 19287.298828 285.221008 12654.498047 292.18924 24773.425781 294.205688 63949.59375 295.242004 14009.21582 297.2565 14362.467773 299.271454 36856.410156 306.205872 75516.9375 308.220154 32202.773438 313.252258 8157.451172 313.288208 17884.607422 320.221222 58464.019531 323.272736 1214455.375 323.303741 12300.618164 334.238159 37247.046875 335.236267 17605.529297 341.283173 1099298.75 341.316986 16326.671875 342.283936 11185.087891 360.251587 12745.708984 370.3078 17520.058594 398.304016 33288.398438 410.265961 8112.47998 416.315277 1450064.375 416.362915 15631.607422 435.335297 13923.095703 533.329956 14729.697266 551.342407 38952.558594 569.353699 291154.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357507 PEPMASS=587.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-aminoorotic _3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H46N4O7/c1-16(4-9-23(36)32-15-24(37)38)20-7-8-21-19-6-5-17-14-18(10-12-30(17,2)22(19)11-13-31(20,21)3)33-25-26(28(40)41)34-29(42)35-27(25)39/h16-22,33H,4-15H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)(H2,34,35,39,42)/t16-,17-,18?,19+,20-,21+,22+,30+,31-/m1/s1 INCHIAUX=FZFCQQHMDCOLMZ-UWOLAJIQSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357507 SCANS=79 51.353779 3523.925537 55.055061 7051.566406 65.260933 7570.693359 67.054787 13546.068359 69.070427 4992.497559 76.035629 4210.034668 76.039978 101774.828125 78.613136 3093.416748 79.054573 10443.157227 81.070473 38139.355469 83.085854 11155.59082 85.065239 11585.824219 91.054848 8414.963867 92.549339 16231.418945 93.07032 39650.855469 95.085938 41650.535156 97.101418 4256.831055 105.07016 27943.90625 107.085838 55770.746094 109.101334 35284.957031 111.080521 7691.88623 112.076057 5105.398438 114.740967 3609.948486 117.070091 6996.905762 119.085457 35109.992188 121.101143 56861.273438 123.080788 3870.369873 123.117104 11033.317383 124.075729 4201.001465 125.096252 4498.72168 126.030083 6827.931152 128.045135 7465.995605 129.536392 3518.415527 130.065033 19814.169922 131.085754 18901.613281 133.101227 37269.082031 135.080444 3950.549072 135.116745 68631.773438 136.075577 13018.299805 137.096024 7247.3125 143.085571 8949.946289 145.101257 33212.390625 147.116592 42204.285156 149.02092 3751.466064 149.09613 7678.194336 149.106918 5176.273438 149.132401 51037.699219 150.09108 5083.617676 151.094284 3762.184082 151.111542 14184.026367 152.09581 4225.185059 157.100906 15101.624023 158.081039 25993.087891 158.094818 6419.783203 159.116684 50951.066406 160.073776 4026.661865 161.131866 41875.933594 163.111267 11405.412109 163.14827 25844.126953 165.126724 4600.716797 171.116287 12058.504883 172.03508 64388.609375 172.096359 7665.245117 173.13269 26982.082031 175.148102 20694.279297 177.127258 31000.666016 177.1633 13107.456055 185.132065 11889.488281 187.14743 28112.898438 189.163544 22277.554688 191.142426 19152.601562 198.112259 5899.539062 199.147812 18372.310547 201.163422 22036.638672 202.08519 11608.566406 203.179306 16706.304688 205.158737 11770.388672 212.127335 6361.398438 213.163559 38176.289062 215.179657 16596.232422 217.194839 19145.269531 226.1436 10023.066406 227.179169 26586.175781 229.195129 8954.525391 231.173752 11306.874023 240.159119 10323.957031 241.194397 17496.40625 243.211472 4976.020508 245.189972 11825.958008 251.635498 3993.716064 252.159271 14898.425781 254.17366 10860.464844 259.204529 4303.960938 266.174927 5941.366211 267.210236 9384.800781 280.19165 4841.143555 306.205963 5663.101562 320.221619 6636.942871 323.241089 3843.925781 323.272552 166529.046875 334.237122 6900.604492 341.283081 140631.296875 398.305511 5650.893555 408.269531 4869.333496 416.315277 223361.140625 440.299866 7208.703613 453.331665 13834.275391 465.271881 7007.913574 466.27713 31390.138672 469.324432 6755.287598 483.036865 4891.48291 491.364563 4106.731445 512.314697 8831.208008 515.330139 18869.878906 541.304504 10199.119141 543.37384 12561.867188 559.314697 7100.0625 587.353882 353671.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357508 PEPMASS=490.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C28H47N3O4/c1-17(5-10-25(33)29-16-26(34)35)22-8-9-23-21-7-6-19-15-20(31-30-18(2)32)11-13-27(19,3)24(21)12-14-28(22,23)4/h17,19-24,31H,5-16H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=VADDIJZQFRUONZ-HARMXXEOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357508 SCANS=80 54.48468 2705818.5 55.05497 1104155.875 57.045551 718781.375 65.395058 432741.15625 67.054878 2584785.25 69.070412 754879.5625 75.055977 29524724.0 76.03553 653397.4375 76.039978 17904632.0 77.674896 334236.34375 79.054817 2633982.5 81.066093 630997.4375 81.070442 8205064.5 83.086243 2793415.0 85.065331 2241155.5 91.054832 1464293.875 92.551033 1981717.375 93.070343 6721401.0 95.080437 658200.875 95.086021 8541626.0 97.101486 547880.625 105.070168 5097488.0 107.085831 11154092.0 109.065239 650173.5 109.101402 7723290.0 111.080597 1570117.875 112.076057 652753.5 114.055237 502192.59375 117.070007 1376771.625 119.085617 6429193.5 121.101227 9119667.0 123.080177 1189057.25 123.116852 2483596.5 125.096313 713374.375 129.826355 353444.96875 131.085434 3240341.0 133.101059 7899392.5 135.11676 12464927.0 137.09581 1338054.25 137.13176 444324.28125 143.085068 1536049.125 145.101013 6481756.5 147.116592 8229505.5 149.095932 1315278.875 149.132385 10479965.0 151.11145 2081914.5 157.101181 2466782.0 158.080887 4055054.25 159.116699 8923798.0 161.132217 7289565.5 163.112061 2199005.5 163.147842 5722231.0 165.126999 989042.5 171.116409 2514129.25 172.095917 941110.875 173.132492 4644315.5 175.148132 4309476.0 177.127121 8089877.0 177.163239 3303234.75 179.142929 923931.4375 184.096893 521483.375 185.132599 2303665.75 186.112045 524476.5625 187.148193 5198080.5 189.163666 4327355.0 191.143143 3067716.25 199.14743 2322251.75 201.163452 3285348.0 203.179459 2848549.0 205.157883 2171743.0 208.939209 404750.03125 212.128403 721022.375 213.163269 6561422.0 213.181702 679560.4375 215.179092 3183489.25 217.158676 938910.75 217.19455 2114208.75 219.174469 1149197.5 226.143204 1476761.125 227.179352 4576619.5 229.195801 2602702.75 231.173843 1491031.0 231.210098 965196.4375 233.190948 721486.25 238.14241 684364.0625 240.158844 1755184.375 241.194458 3775226.0 243.210846 958446.875 245.189896 1282430.875 245.227676 533352.125 252.159409 2447216.25 253.195297 749800.5625 254.174728 1447408.0 255.209564 566852.3125 259.205536 1425882.375 266.175385 1747645.0 267.210266 1389115.625 268.192383 547840.375 280.190002 834728.5 281.226807 619414.4375 294.206573 877928.625 297.25824 626423.0625 306.204498 709781.5 313.299561 477960.03125 320.220978 584297.5 323.272827 21975568.0 334.236969 1108244.0 341.283295 22565426.0 387.353973 429544.0625 397.320984 886724.4375 398.304169 1227234.625 415.331451 9605435.0 416.315308 35854160.0 472.352783 2635400.25 490.36322 52025396.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357509 PEPMASS=512.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C28H47N3O4/c1-17(5-10-25(33)29-16-26(34)35)22-8-9-23-21-7-6-19-15-20(31-30-18(2)32)11-13-27(19,3)24(21)12-14-28(22,23)4/h17,19-24,31H,5-16H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=VADDIJZQFRUONZ-HARMXXEOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357509 SCANS=81 54.713871 2673.165039 56.92403 11824.571289 56.927101 118278.5625 60.304211 2599.299316 67.161713 2387.593994 68.203163 2433.163574 74.699379 2732.001465 76.040031 2922.39502 77.280212 2995.360107 80.310463 2692.578857 87.115822 3263.184082 92.549187 14771.578125 92.55545 5012.573242 95.085587 3843.283203 98.021637 5054.921387 105.070137 3153.167725 111.446564 3010.87207 119.085907 3023.400391 121.101051 5623.300781 122.059776 13754.589844 123.063049 4243.356934 124.075798 6713.854492 128.08374 9365.889648 131.031662 2981.186035 136.075638 33360.316406 145.102036 2904.234131 159.116592 3419.736816 161.131516 4396.840332 373.328217 3782.502686 381.286163 5660.288574 395.439789 4113.563477 436.32962 67504.5 437.225037 4069.856201 437.313263 293061.4375 438.297638 7534.805664 450.344971 31463.8125 455.325195 5444.560547 468.357758 4291.379395 478.492584 3764.298096 494.323547 16380.833984 512.187256 14530.016602 512.218018 8817.25293 512.344971 2188999.75 512.471924 8586.797852 512.503235 15121.532227 513.348999 4817.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016357510 PEPMASS=551.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Adenine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ncnc6nc[nH]c56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H46N6O3/c1-18(4-9-25(38)32-15-26(39)40)22-7-8-23-21-6-5-19-14-20(37-29-27-28(34-16-33-27)35-17-36-29)10-12-30(19,2)24(21)11-13-31(22,23)3/h16-24H,4-15H2,1-3H3,(H,32,38)(H,39,40)(H2,33,34,35,36,37)/t18-,19-,20?,21+,22-,23+,24+,30+,31-/m1/s1 INCHIAUX=PNRSYIFGXGVVTM-AWJOWNNLSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357510 SCANS=82 50.62505 2384.042725 59.26194 16684.013672 61.268639 3486.456787 72.045219 7941.885742 74.09301 5506.252441 74.097168 126566.101562 76.040009 3885.704346 79.054688 3922.55542 81.070343 10148.012695 89.162354 3224.312256 91.054832 6621.865234 92.049629 3974.231201 92.549591 21239.117188 92.555923 7611.579102 93.070091 10758.124023 95.085777 14185.4375 100.071327 2826.651123 100.076111 32924.578125 105.070396 15700.411133 107.085854 21823.121094 109.052368 5662.53125 109.101402 11295.633789 119.085587 19461.230469 121.064919 3094.395752 121.101173 16093.498047 123.080467 3801.56958 123.116524 4287.110352 124.075684 75079.007812 125.095818 5635.634766 125.203712 3314.420654 128.106964 4051.184082 130.065094 287770.9375 131.068527 81176.328125 131.085373 12452.431641 133.10144 15668.433594 135.080292 5912.408203 135.116867 10898.341797 136.075287 10026.314453 137.096115 3188.450195 143.073166 6319.171875 143.084732 5839.556641 145.100861 27182.896484 147.116455 20236.259766 149.096451 3913.861572 149.132553 11723.235352 156.138138 48518.273438 157.101105 15665.683594 158.086151 3201.723633 158.096268 118401.257812 159.099945 40187.328125 159.115845 24091.435547 161.132416 18640.478516 162.091385 6388.70752 163.111435 3694.159424 163.14711 7512.664062 171.116623 11939.501953 173.132935 9411.15625 174.054626 12124.37793 175.147583 8575.395508 177.127884 4018.828125 183.116394 5460.480469 185.132156 8797.798828 187.147552 6352.162598 189.16333 4174.491211 196.168533 4668.213379 197.131683 3961.243164 199.147461 18982.345703 201.163239 13751.398438 202.085983 194816.421875 203.089249 96347.632812 209.131454 7812.85498 210.184158 3030.16626 211.148071 4471.182617 213.163742 10952.509766 215.143417 3167.59668 215.179474 8617.135742 223.148224 4459.36377 225.162964 3155.984131 227.142487 8607.341797 227.17923 8406.393555 243.209213 3642.407959 245.153595 3860.842041 267.208923 4535.073242 299.608063 3273.453613 309.257782 20095.173828 311.233978 3563.726318 319.242981 6115.788086 323.272125 5615.467773 337.251434 11144.388672 355.26236 13135.728516 358.308563 12199.827148 384.323761 5208.866699 398.340576 5239.385742 402.334625 9462.899414 410.341187 12011.28418 428.353516 41215.722656 476.348358 4416.001953 478.332336 23604.732422 505.305481 16687.048828 533.357544 304793.25 551.425659 78424.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016357511 PEPMASS=525.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H48N2O4/c1-20(4-13-29(36)33-19-30(37)38)26-11-12-27-25-10-5-21-18-23(34-22-6-8-24(35)9-7-22)14-16-31(21,2)28(25)15-17-32(26,27)3/h6-9,20-21,23,25-28,34-35H,4-5,10-19H2,1-3H3,(H,33,36)(H,37,38)/t20-,21-,23?,25+,26-,27+,28+,31+,32-/m1/s1 INCHIAUX=MSYSWQWADFTBQN-XLWBGSFNSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357511 SCANS=83 55.05508 432651.0 55.42522 154536.046875 58.374111 1269478.25 64.724701 130760.25 67.05481 631934.5 69.070602 199059.65625 76.035522 340998.46875 76.039963 6539656.5 79.054863 845530.75 81.066101 287747.15625 81.070488 3175350.25 83.086037 823061.3125 85.065193 603548.1875 91.054649 544440.0 92.049812 667873.4375 92.549652 798402.5 92.556023 387364.96875 93.070328 2355623.75 95.08593 4162931.0 97.065033 240896.578125 97.101646 261468.6875 105.070236 1756840.25 107.085747 4392235.0 109.064819 211985.625 109.101471 3288012.5 110.060287 20452564.0 110.06617 285400.375 110.068237 191668.5 111.080643 458454.6875 112.076271 164728.296875 117.070122 347361.5625 118.532303 147489.140625 119.085678 1954787.125 121.10125 4336890.5 123.080467 520228.46875 123.116966 1248369.625 125.096291 224311.375 129.069153 229707.96875 131.085419 1389148.5 131.33905 163043.046875 133.101181 3351348.25 135.080627 195441.53125 135.106201 267264.90625 135.116669 6009727.0 136.075729 194421.671875 137.095825 533971.5 137.132339 468429.46875 142.337738 162726.515625 143.085373 500935.0625 145.101013 2127066.5 147.116608 3169959.75 149.096176 573610.0625 149.13237 4853796.0 151.111557 1335577.625 157.101074 826878.5 158.080948 2304060.25 159.116562 3981408.0 159.129013 288573.9375 161.132278 3090734.5 163.111679 1325184.0 163.147873 3040242.75 165.126801 446259.8125 171.116348 669302.375 172.096405 830635.0 173.132446 1850460.875 175.11116 187058.171875 175.147995 1950188.5 177.127167 3803477.25 177.163513 1600301.75 179.142883 527491.125 184.096222 346133.65625 185.132324 898604.25 186.112488 314874.3125 187.14801 2464810.0 189.16362 2145946.5 191.142715 1796628.875 191.180054 231168.109375 198.112808 313830.875 199.148041 1263897.625 200.127975 242971.6875 201.163467 1774694.875 203.143265 323103.125 203.179092 1854631.125 205.15831 599655.3125 210.112717 244105.046875 212.128418 495755.0625 213.163345 2680871.75 215.178864 1269992.75 217.157837 376932.59375 217.194626 1207546.625 219.174057 631344.8125 226.143921 586519.9375 227.178711 2399003.0 229.194214 843281.3125 231.174347 880295.75 231.209442 393728.40625 233.190491 294983.75 238.144302 651873.125 239.17894 196100.5625 240.158981 786574.875 241.194687 1755532.125 243.210907 645023.0625 245.18924 733390.625 252.158981 1282686.625 253.195465 409644.875 254.174881 701413.8125 259.205414 478037.4375 266.175385 914213.0 267.210815 624396.9375 268.189941 296812.84375 280.191284 514230.875 281.226257 415148.65625 292.191711 201344.96875 294.205719 395178.625 297.258026 312632.03125 299.273102 253189.078125 306.205902 678043.625 306.361908 189541.8125 308.220947 311886.40625 320.224182 556475.625 323.217712 252368.515625 323.272736 11436953.0 334.237213 446400.9375 341.250305 151588.03125 341.283295 9961869.0 370.307983 213981.3125 398.301422 263608.6875 416.315277 16153140.0 450.335297 383715.46875 525.368042 22974176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357512 PEPMASS=525.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H48N2O4/c1-20(4-13-29(36)33-19-30(37)38)26-11-12-27-25-10-5-21-18-23(34-22-6-8-24(35)9-7-22)14-16-31(21,2)28(25)15-17-32(26,27)3/h6-9,20-21,23,25-28,34-35H,4-5,10-19H2,1-3H3,(H,33,36)(H,37,38)/t20-,21-,23?,25+,26-,27+,28+,31+,32-/m1/s1 INCHIAUX=MSYSWQWADFTBQN-XLWBGSFNSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357512 SCANS=84 55.055031 587317.9375 58.371471 202954.5 58.374199 447608.46875 65.039261 235975.65625 67.054977 1334704.375 69.070557 661149.9375 76.035507 256227.8125 76.039963 7020822.5 79.054787 1019271.0 81.070457 3958588.25 83.086067 1069983.0 85.065201 774348.0625 91.049927 149989.640625 91.054604 868108.0625 92.049973 1545783.375 92.54998 748610.375 93.070312 3425513.75 95.049294 133190.265625 95.08593 5619860.5 95.092072 153428.609375 97.064903 295329.0625 97.101509 354396.0 105.070198 2153582.25 107.085777 5347611.5 109.052498 169505.75 109.064957 376390.6875 109.101463 4115430.75 110.060257 33824376.0 111.04425 498130.46875 111.080704 687194.4375 112.076019 511145.125 114.055023 156350.1875 117.070282 385969.5 119.085602 2856156.75 121.065102 122974.523438 121.101196 6169923.0 123.080597 632911.25 123.116989 1372944.375 125.096046 674610.75 129.069595 267464.9375 131.085373 1966838.875 132.489761 131871.296875 133.101013 4307186.0 135.080063 344413.84375 135.10585 220343.921875 135.116638 7670261.5 135.127274 149507.6875 136.038681 169629.96875 137.095627 646277.875 137.132492 464383.25 138.090958 195426.46875 143.085419 581701.3125 144.092972 142059.359375 145.100906 3054746.25 145.111786 232641.265625 147.116623 4679557.5 149.095795 729154.375 149.132278 5842044.0 149.144394 241569.59375 151.111237 1414922.5 151.147812 212970.0 157.089188 177001.59375 157.101166 1211395.125 158.080948 2849171.5 159.116669 4296915.5 161.132156 3835781.5 161.144852 257660.15625 163.111359 1723313.0 163.147919 3593791.5 165.12738 756209.6875 171.116379 1055045.75 172.095886 885449.3125 173.132141 2343808.75 175.112122 214439.171875 175.147736 2283852.75 177.127167 4792694.5 177.142822 219431.5625 177.163147 1671277.75 179.143173 686969.5 183.117294 162747.53125 184.097198 377818.65625 185.13205 1355806.625 186.112793 352698.53125 187.147797 2776268.5 187.164001 180003.796875 189.126892 327630.875 189.163574 2587451.25 191.142578 1985827.625 191.17894 288498.5 193.158646 286480.65625 198.11232 447919.78125 198.138992 159556.28125 199.148331 1644951.5 200.127411 204644.140625 201.163727 1907797.5 203.143814 209101.796875 203.179306 2004882.625 205.1586 1050664.625 210.112549 246749.125 211.148987 165982.9375 212.127686 433778.5625 213.163452 2967634.5 215.179092 1690643.125 217.159195 443009.84375 217.19455 1558990.125 219.173859 780125.3125 224.128281 192067.21875 226.143204 781737.5 227.178757 2515697.25 229.194199 967084.25 231.173981 1139538.125 231.211014 585951.0 233.189743 347952.5625 238.143799 679504.6875 239.180252 188140.796875 240.15834 613727.9375 241.194611 1843760.5 243.21077 655422.875 245.189728 926904.5 245.227203 235407.53125 247.204605 223695.125 252.158691 1550313.875 253.194611 294333.15625 254.17511 586020.3125 255.210922 300612.59375 259.205933 677395.875 266.173706 885225.75 267.210205 805789.375 268.190674 300174.6875 280.189362 829779.25 281.226593 381605.65625 292.191833 217956.984375 294.206055 674531.4375 295.242554 196747.734375 296.219849 157534.96875 297.258148 284417.96875 299.271851 390603.78125 306.205994 561171.3125 308.222504 317490.34375 320.222107 731980.25 323.241638 157998.65625 323.272705 11650852.0 334.235718 580732.4375 341.245972 186045.59375 341.28299 10785742.0 370.310181 222477.546875 398.301849 308519.125 416.315277 15569464.0 450.334015 224357.234375 525.287781 289772.375 525.368164 8424935.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357513 PEPMASS=781.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=amoxicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O8S/c1-22(6-15-31(48)43-21-32(49)50)28-13-14-29-27-12-9-24-20-25(16-18-41(24,4)30(27)17-19-42(28,29)5)44-33(23-7-10-26(47)11-8-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h7-8,10-11,22,24-25,27-30,33-35,38,44,47H,6,9,12-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24-,25?,27+,28-,29+,30+,33?,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=YAYQGNFODQKJMM-UMJFOPLZSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357513 SCANS=85 58.10981 5679.878906 67.05468 19810.318359 70.06575 18975.601562 71.663116 5809.621094 75.699997 5830.83252 76.039948 114417.023438 79.054817 15023.381836 81.070503 42038.375 83.08593 13232.614258 85.065376 12572.579102 86.006287 27321.070312 87.895721 6771.36084 91.054497 13726.231445 92.549271 18823.464844 92.555397 11751.045898 93.070297 44782.296875 95.085991 58746.675781 102.918259 6731.115234 105.070122 32277.740234 106.065163 16534.966797 107.0858 66496.851562 108.147911 6362.747559 109.101311 48410.28125 110.060753 6206.099609 114.001007 482596.5 114.037239 23674.966797 119.08551 42923.160156 121.101196 62915.789062 122.060112 29860.349609 123.116997 18976.666016 131.085312 26781.748047 133.100998 45962.203125 134.035568 9600.275391 134.059723 33984.71875 135.116577 104031.570312 137.005173 28389.189453 137.070663 15671.068359 139.020889 7360.433105 143.085373 10944.797852 145.10112 40697.832031 147.116638 65024.613281 149.09549 8910.495117 149.132217 74651.359375 151.111725 15023.041992 157.100967 13221.160156 158.081161 32347.533203 159.117004 53042.691406 160.042542 54573.960938 161.132599 51320.617188 162.054764 16086.15918 163.021194 14688.505859 163.111206 26270.693359 163.148315 37968.042969 165.065567 46277.484375 165.127502 13593.852539 171.116516 18807.603516 173.132248 23857.361328 174.05574 9104.185547 175.148285 30310.021484 177.127213 63496.375 177.16362 22591.464844 178.03215 18815.792969 179.142288 6393.962402 179.252457 6266.714355 180.047577 38520.230469 185.132355 17020.810547 186.112595 7848.494141 187.147827 35097.144531 189.128021 7019.311523 189.163605 29348.849609 190.050201 10016.631836 191.142258 30727.636719 193.060623 16127.132812 199.148331 17702.318359 201.163574 12964.689453 203.179291 20766.324219 205.158768 11373.732422 206.02681 9880.798828 208.042389 54037.242188 211.070068 38990.0625 212.128128 7443.709473 213.163254 38197.050781 213.604599 6002.349121 215.178818 22623.394531 216.102371 8371.183594 217.110016 7676.944336 217.195023 12722.28125 226.143845 12810.330078 227.178925 30761.365234 229.195358 14801.365234 231.173477 13845.255859 231.210663 11800.147461 234.021118 18368.458984 240.15831 10537.477539 241.195114 31777.822266 243.210968 9735.21582 245.190521 14122.37793 252.158859 27434.904297 259.205872 11764.145508 266.174408 8201.182617 275.083405 15435.328125 280.190247 11047.402344 306.204773 10271.665039 308.221283 7491.694824 321.091248 18662.339844 323.272919 177326.859375 334.237274 10298.519531 341.28363 175087.375 349.085632 25526.953125 362.881104 7234.322266 403.873016 7521.865234 416.315094 258761.625 431.326935 20637.019531 433.341797 1139199.125 434.345642 8816.074219 462.33197 9170.764648 537.364136 21538.318359 781.420898 14274.931641 END IONS BEGIN IONS TITLE=CCMSLIB00016357514 PEPMASS=781.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=amoxicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O8S/c1-22(6-15-31(48)43-21-32(49)50)28-13-14-29-27-12-9-24-20-25(16-18-41(24,4)30(27)17-19-42(28,29)5)44-33(23-7-10-26(47)11-8-23)36(51)45-34-37(52)46-35(39(53)54)40(2,3)55-38(34)46/h7-8,10-11,22,24-25,27-30,33-35,38,44,47H,6,9,12-21H2,1-5H3,(H,43,48)(H,45,51)(H,49,50)(H,53,54)/t22-,24-,25?,27+,28-,29+,30+,33?,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=YAYQGNFODQKJMM-UMJFOPLZSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357514 SCANS=86 59.840752 3410.030029 59.944752 2971.672119 61.597691 2779.05542 62.49419 3618.650146 67.054817 5589.651367 70.065651 8227.183594 76.039848 26747.988281 79.054626 5059.058105 81.070358 15833.390625 85.065193 5990.649902 86.006248 12427.564453 89.929604 3625.647217 91.055054 4409.392578 92.5504 15904.547852 93.070007 11274.049805 94.065437 4444.31543 95.085953 25296.818359 105.07019 16219.905273 106.065353 7325.723633 107.085876 24294.279297 109.101418 15051.631836 114.00106 205554.375 114.037422 7725.962402 114.242157 3923.391602 119.085411 11734.5 121.101791 24634.560547 122.060204 22546.792969 123.116798 5688.875 130.064987 5821.489746 130.503586 3953.672607 131.085266 8037.086426 133.101074 12935.124023 134.059998 20489.146484 135.116547 26458.521484 137.005127 14024.671875 137.070709 9619.044922 145.101135 13658.907227 146.060501 4458.40625 147.116684 12519.228516 149.132431 22214.900391 157.100693 8124.672363 158.081894 6814.648926 159.116333 14866.726562 159.90239 4209.319824 160.042633 22511.970703 161.132156 16269.550781 162.054489 6979.095215 163.147827 13859.636719 165.065521 12425.793945 171.116928 8690.041992 173.132263 10607.079102 175.148407 8783.181641 177.127335 16373.765625 177.163422 5097.935059 178.032333 4986.933105 180.047668 19688.566406 185.132797 6312.447266 187.147964 6992.970215 189.163773 11625.460938 190.050522 7147.205078 193.060547 11187.723633 199.147552 7874.95166 201.163422 8628.363281 202.086441 3914.934082 203.179871 7654.89209 205.156342 3867.057861 208.042267 49309.992188 211.072296 19387.595703 213.163864 13724.957031 215.178513 6442.714355 227.178818 9412.832031 229.194824 7246.145996 231.173904 6981.585938 234.021927 9433.886719 240.160492 5971.810059 240.770721 5051.441895 241.194702 8366.106445 251.147369 3951.318604 294.203583 4528.044434 305.095062 6652.632324 321.090698 9949.493164 323.273315 46277.921875 341.283447 42109.671875 349.085175 38740.289062 387.297668 8474.449219 390.300079 10856.155273 391.303101 8836.767578 416.315491 95034.445312 431.327087 20376.318359 433.342041 51227.914062 444.443207 5005.966797 462.332581 33720.421875 537.365723 14747.916016 712.108643 5744.471191 781.417419 17433.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016357515 PEPMASS=765.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O7S/c1-23(11-16-31(47)43-22-32(48)49)28-14-15-29-27-13-12-25-21-26(17-19-41(25,4)30(27)18-20-42(28,29)5)44-33(24-9-7-6-8-10-24)36(50)45-34-37(51)46-35(39(52)53)40(2,3)54-38(34)46/h6-10,23,25-30,33-35,38,44H,11-22H2,1-5H3,(H,43,47)(H,45,50)(H,48,49)(H,52,53)/t23-,25-,26?,27+,28-,29+,30+,33-,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=CAONUPPAPLCOIB-WZSFRUAOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357515 SCANS=87 67.054733 21903.613281 70.065514 11978.545898 76.039978 82153.484375 79.05484 48093.335938 81.070396 76622.90625 83.085793 13630.216797 85.046829 17986.785156 91.054626 37932.1875 92.546829 19249.474609 92.553223 62043.441406 93.070351 64323.914062 95.086037 81201.421875 95.399963 11209.927734 98.918983 8637.660156 105.07 38710.375 106.065376 992683.9375 106.071083 15836.374023 107.085602 83436.914062 109.101387 71719.539062 114.000969 121522.835938 114.037613 65080.824219 118.065338 69633.390625 119.085587 60926.753906 121.01033 12890.503906 121.101303 79587.507812 131.08548 35493.515625 132.080597 11224.194336 133.101334 69224.289062 134.752274 10335.830078 135.116577 101293.875 137.070663 19881.197266 142.84079 10185.250977 143.085526 20685.667969 144.284348 10474.950195 145.101151 60051.125 146.059875 28631.128906 147.026154 13548.013672 147.116455 80994.226562 149.095993 14027.480469 149.132416 82736.78125 151.11142 12564.368164 157.100677 18527.830078 158.080627 47146.929688 159.116302 78843.703125 160.042465 315877.625 161.132614 62941.789062 163.111206 36315.535156 163.147751 52530.261719 164.052338 78872.570312 165.065262 34896.304688 171.117493 14661.041992 173.13269 26550.271484 174.039764 8316.664062 174.054749 346248.03125 175.148056 23893.771484 177.127182 69658.78125 177.163925 25513.521484 187.054688 17256.980469 187.147842 26223.050781 189.163391 36763.394531 191.08078 28381.857422 191.143356 19287.404297 192.047501 314049.84375 199.147324 18035.158203 201.163712 30315.445312 203.179367 28990.029297 211.070358 33596.539062 213.163177 33854.28125 215.179123 28449.621094 217.194641 17433.859375 218.027679 16442.552734 227.178574 30583.285156 229.194946 11273.113281 231.173813 16490.53125 241.194519 19700.513672 252.158951 15758.34082 259.089935 17841.146484 266.173004 12524.088867 305.093658 44957.84375 308.219543 11636.676758 322.119965 14279.516602 323.272888 100282.210938 333.089264 40725.121094 341.282898 134962.84375 350.116089 392942.09375 416.314941 209612.90625 433.342316 213322.640625 491.259796 10829.28418 521.374146 175408.15625 563.865723 11807.922852 737.425964 34485.410156 765.423157 306535.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357516 PEPMASS=765.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H60N4O7S/c1-23(11-16-31(47)43-22-32(48)49)28-14-15-29-27-13-12-25-21-26(17-19-41(25,4)30(27)18-20-42(28,29)5)44-33(24-9-7-6-8-10-24)36(50)45-34-37(51)46-35(39(52)53)40(2,3)54-38(34)46/h6-10,23,25-30,33-35,38,44H,11-22H2,1-5H3,(H,43,47)(H,45,50)(H,48,49)(H,52,53)/t23-,25-,26?,27+,28-,29+,30+,33-,34-,35+,38-,41+,42-/m1/s1 INCHIAUX=CAONUPPAPLCOIB-WZSFRUAOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357516 SCANS=88 51.92004 11311.561523 55.01865 18096.763672 55.055019 54714.882812 57.930309 56780.5 61.938339 11279.102539 64.911522 12626.78125 67.055 99974.835938 69.070618 31816.548828 70.06588 50216.96875 74.006683 27750.404297 76.040009 401531.90625 79.054901 209452.96875 81.070511 305816.9375 83.085907 88823.765625 85.047028 19215.080078 85.065247 39083.25 89.619812 11306.757812 91.054626 136956.03125 92.551971 88256.421875 93.070259 247516.171875 94.789726 12311.716797 95.049583 18799.191406 95.085983 380317.15625 97.065857 25053.943359 97.101486 22043.652344 103.054367 17393.880859 105.070236 208468.90625 106.06543 2976918.5 106.080208 16692.431641 106.201424 11917.546875 107.085823 463245.375 108.333504 15438.614258 109.065163 23733.105469 109.101501 280793.46875 109.413429 11677.06543 110.060638 14619.462891 111.080627 31657.369141 112.07621 27711.320312 114.001038 361130.9375 114.037498 230194.703125 114.055222 17283.417969 117.057953 13853.205078 117.070007 29884.796875 118.065353 190926.25 119.049438 38162.46875 119.085587 259722.84375 121.010849 60854.410156 121.093079 28613.804688 121.101257 398523.65625 122.060127 28467.798828 123.080391 37074.320312 123.117264 78424.078125 125.09613 20812.580078 126.091461 23719.121094 128.052704 25256.779297 128.071228 17914.068359 129.070129 19621.457031 130.065399 22801.894531 130.076935 16084.173828 131.085358 141261.28125 133.101105 288184.4375 135.080276 40507.964844 135.11676 485491.59375 136.039444 12604.749023 137.041901 16818.537109 137.070923 51110.835938 137.096298 42783.316406 137.132538 25953.720703 141.047745 16976.300781 143.085632 46328.921875 145.100906 240750.03125 146.059982 148297.125 147.026459 78282.835938 147.116623 298977.875 149.095825 43284.980469 149.132416 335183.25 151.111877 80695.445312 157.100998 82300.671875 158.059677 18444.548828 158.081207 132092.34375 159.116653 269887.84375 160.03244 17779.96875 160.042511 955533.25 161.095963 17532.144531 161.13237 261313.25 162.037415 41173.152344 163.111328 124230.125 163.147919 224425.953125 164.052628 314333.875 165.06546 140940.21875 165.127472 59576.210938 171.116516 93416.15625 172.097 46214.675781 173.131927 146896.734375 174.054794 911059.625 175.147476 134829.90625 177.127213 383919.9375 177.162659 79666.242188 179.142914 26685.363281 184.096375 20447.984375 185.071167 29043.349609 185.132339 91536.398438 187.053329 62415.601562 187.147827 153981.875 188.062805 23872.101562 189.070312 23012.869141 189.127045 17055.300781 189.163544 151895.078125 190.031998 31027.462891 191.081757 67359.9375 191.142853 133174.765625 191.179779 26172.701172 192.047577 834950.9375 193.060425 42609.882812 193.15802 16490.921875 198.112213 24129.632812 199.148315 67536.625 200.106384 23849.894531 201.163483 121465.820312 203.143616 18197.070312 203.17955 100562.359375 205.158447 45662.027344 206.049149 17342.25 211.071228 117448.640625 211.14769 16956.064453 212.12764 18355.978516 213.163132 167004.5 215.179993 87263.414062 217.16037 27406.898438 217.195511 55559.054688 218.027573 25140.179688 219.174896 23094.171875 226.143753 50982.183594 227.17868 105201.773438 229.195068 47523.039062 231.076874 19516.828125 231.174179 69674.078125 231.209976 24825.59375 238.144226 22806.919922 240.159592 47177.082031 241.194656 117149.554688 242.062134 18149.134766 243.210678 36590.234375 245.190399 32648.904297 252.159012 68803.46875 254.175476 22020.585938 259.089417 111762.890625 259.205414 37409.671875 261.10556 21623.373047 266.174561 40294.597656 267.21051 36880.035156 268.192383 16764.326172 280.189362 32645.185547 281.224396 22950.857422 289.100494 17019.939453 294.204224 22173.675781 297.257294 19972.085938 299.273712 21291.554688 305.094879 244471.625 306.205536 41121.5625 320.223663 33841.140625 323.272614 430060.3125 333.090546 74627.960938 334.235474 31715.117188 341.283417 438191.96875 350.076996 14780.65625 350.116241 549659.5 358.307953 22332.435547 416.259003 34712.039062 416.315308 712555.125 433.34201 3496183.0 434.346039 19799.720703 521.37323 1094278.125 566.390686 68789.414062 737.427856 164960.328125 765.285339 21748.095703 765.423889 420734.53125 796.602661 14972.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016357517 PEPMASS=539.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)cc1 INCHI=InChI=1S/C33H50N2O4/c1-21(5-14-30(36)34-20-31(37)38)27-12-13-28-26-11-6-22-19-24(35-23-7-9-25(39-4)10-8-23)15-17-32(22,2)29(26)16-18-33(27,28)3/h7-10,21-22,24,26-29,35H,5-6,11-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,22-,24?,26+,27-,28+,29+,32+,33-/m1/s1 INCHIAUX=CGSSQDGOPAAHED-OTGFBSBOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357517 SCANS=89 50.52161 320367.59375 50.722191 358725.875 55.05526 826953.25 59.928181 860459.125 59.931389 3658676.5 67.054893 2204165.0 67.143494 407149.46875 69.070534 1020306.875 71.375427 343447.8125 76.035568 647142.75 76.03997 14485909.0 76.856262 372118.875 79.054977 2193252.5 81.070419 8118425.5 81.181137 456971.6875 83.085991 2592049.75 85.06514 778633.375 91.054642 1386364.25 92.050034 1213969.625 92.548424 1468178.5 92.555008 1382268.375 93.0578 1038523.125 93.070343 5699571.5 95.080322 736630.25 95.085953 10655233.0 96.17807 475091.96875 96.571877 407589.5625 97.065033 992526.125 97.101517 818752.6875 105.070221 4826919.0 107.079048 814379.0625 107.085869 9594337.0 109.052513 1919478.0 109.101463 7803703.5 111.08065 1208412.5 112.075729 799456.25 117.07 851570.0625 117.660744 397059.6875 119.085541 4686194.0 121.101227 11283891.0 123.080597 1050461.875 123.116829 2743888.0 124.075737 53805476.0 125.096161 881299.0625 129.069641 453432.0 131.085464 2784635.5 133.101059 7854483.5 135.080475 715260.0625 135.116669 14330190.0 137.096207 1372038.625 137.131805 555556.0 138.091522 751598.625 143.08551 1402284.125 145.100983 6753674.0 147.116608 8758132.0 149.095963 1834933.625 149.132339 10248340.0 151.111374 2821687.5 151.149033 532319.125 157.100693 1872856.625 158.081009 5096235.5 159.116669 8938412.0 161.132233 7415515.5 163.111267 3487363.5 163.147751 6904071.5 165.127609 1937459.0 171.116486 2246104.0 172.09697 1945238.25 173.132233 5247325.5 175.147736 4398495.5 177.127304 10572176.0 177.163147 4205690.5 179.142715 1128435.375 184.098358 526948.375 185.132645 2061104.875 186.112427 992536.25 187.148224 5370364.0 189.12677 695852.8125 189.163528 4976317.5 191.143082 4098196.25 193.158218 637527.6875 198.112442 651405.5 199.147949 3323371.25 201.163956 3231219.75 203.143661 545116.25 203.179169 3832433.0 205.159058 2090450.375 207.172867 522941.3125 208.715271 468348.59375 211.147095 591144.625 212.128693 1151352.5 213.163345 6617026.5 215.178741 3390532.0 217.158585 1876284.75 217.194351 3128341.25 219.174438 1207038.0 224.131287 453706.4375 225.165024 453327.4375 226.143509 1990361.5 227.178726 4870955.0 229.195343 1644492.0 231.173416 2757882.25 231.210785 986493.75 233.190308 1037516.4375 238.144028 1267737.125 240.159531 2155555.75 241.193939 3772971.25 243.210724 1522627.125 245.189682 1569844.875 245.225922 733715.75 252.159073 3283723.0 254.175446 1810776.875 259.205322 1661669.375 266.174805 1224550.625 267.211914 1159346.75 268.189972 686958.8125 280.190918 1019535.0625 281.227325 837170.0 294.205017 904106.8125 299.271729 1217830.5 306.20578 1230785.875 320.221954 1738310.625 323.272736 21938060.0 334.238892 942840.25 341.283234 20490336.0 416.315063 25601274.0 464.348419 540636.1875 539.299072 1214214.875 539.383484 68557224.0 540.382996 608812.875 553.572266 509182.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357518 PEPMASS=539.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)cc1 INCHI=InChI=1S/C33H50N2O4/c1-21(5-14-30(36)34-20-31(37)38)27-12-13-28-26-11-6-22-19-24(35-23-7-9-25(39-4)10-8-23)15-17-32(22,2)29(26)16-18-33(27,28)3/h7-10,21-22,24,26-29,35H,5-6,11-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,22-,24?,26+,27-,28+,29+,32+,33-/m1/s1 INCHIAUX=CGSSQDGOPAAHED-OTGFBSBOSA-N PUBMED=3-oxo-glycolithocholate_P8_A4_batch4.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357518 SCANS=90 51.284279 733675.6875 55.055069 2404844.25 59.928619 1027085.125 59.931351 2838029.0 60.51358 719153.5625 67.05497 5927154.5 69.070396 2267840.25 76.035591 1164220.625 76.039963 29989994.0 79.054688 5219768.5 79.061142 790302.25 81.070427 19495650.0 83.086143 5890430.0 83.278099 845545.625 85.065323 4168075.5 87.430527 870753.625 91.054718 3544481.0 92.049881 5358324.0 92.552673 7372329.5 93.057808 6658515.0 93.070374 13212403.0 95.049873 1501241.125 95.08593 21781474.0 95.090599 622971.75 97.10157 1477420.0 105.070107 12350555.0 107.08577 23765818.0 109.052231 5689735.0 109.101486 20264626.0 111.08075 2731557.25 112.075813 1560111.25 117.069908 1320423.125 119.085487 11667243.0 121.10128 24412834.0 123.067886 993147.25 123.080521 2004139.5 123.116829 6126363.5 124.075729 176195712.0 125.096199 1305601.0 129.069763 1031635.9375 131.085281 6214189.0 133.101105 13303690.0 135.081055 1736085.875 135.116669 30454768.0 137.09584 2619010.25 137.132416 1951071.875 138.090851 1592122.375 143.085129 2255409.5 145.101059 15536186.0 147.116486 16013249.0 149.095932 3779536.0 149.132278 25220292.0 149.14418 1167713.0 151.111328 6591188.5 153.126678 1014274.375 157.100906 5848597.5 158.080978 12318619.0 159.116684 21938192.0 161.132202 14395525.0 163.111221 7437790.5 163.147751 15600759.0 165.127197 2807030.75 168.365051 1134027.125 171.116608 5498044.5 172.097076 3496913.25 173.132324 9080394.0 175.111435 1486856.125 175.148026 10876650.0 177.127029 21107668.0 177.141022 1594935.5 177.163406 8568869.0 179.142654 1820063.0 185.132416 3107057.25 186.111557 1205288.0 187.148117 11604216.0 189.163635 12113629.0 191.142487 8547825.0 198.112076 1546389.125 199.147614 6592974.0 200.127029 1483754.75 201.163727 7270014.5 203.142792 1378432.375 203.179199 7198667.0 205.159042 4396377.0 212.129288 1798224.125 213.163391 16752803.0 215.17894 7198288.0 217.159729 2213564.0 217.194458 6415203.0 219.174286 2102292.5 224.128052 1176403.625 226.143143 3217469.75 227.17897 9705469.0 229.195099 4466148.0 231.172348 4670101.0 231.211502 2147410.0 233.188538 1778937.125 238.144028 3090149.25 240.158981 3615904.5 241.193924 8146780.0 243.209549 2047680.875 245.190277 4632480.0 245.227585 1171913.5 252.159195 5710145.0 253.195282 1083893.25 254.175644 2342079.0 259.206329 1975440.625 266.174713 3412039.75 267.210876 2741391.5 268.190216 1439588.0 280.188904 1588706.75 294.207825 1915696.125 299.272736 2205634.25 306.125336 971092.625 306.205566 2692180.75 313.288269 1174189.75 320.222076 2842334.0 323.272522 47820072.0 334.235168 1770373.5 341.283112 41645976.0 347.332458 1124418.125 398.306458 1635724.875 416.315186 48821476.0 464.352386 1386522.875 539.383057 41561868.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357519 PEPMASS=484.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO5P/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H2,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=BUEHPQRSFMMHSE-ZUYASDFJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357519 SCANS=91 53.81303 21881.832031 53.818119 3742.6521 53.82093 36254.8125 56.689178 2533.544678 63.592091 2535.111328 67.45356 2698.701904 68.618988 2783.791748 71.255707 2512.984863 81.070442 5255.432617 83.060944 9915.40918 83.086098 2862.520996 84.153214 2646.210938 92.553177 11810.326172 95.060829 31957.125 95.085861 13454.84668 107.08535 3466.620361 109.005127 23336.154297 109.101273 9603.28418 112.079674 5780.381348 112.087196 103951.054688 121.101593 7529.331055 123.116943 7015.913574 126.031487 305331.78125 133.100861 7414.687012 135.11676 17016.818359 149.132324 14500.942383 155.941788 2807.527588 163.147629 9941.000977 175.148178 3514.633057 177.127686 10443.759766 177.163605 4540.742188 181.121994 3283.090332 189.164459 4080.082031 195.13826 9377.169922 203.179016 3477.489746 208.005661 2941.516113 209.153519 4099.418457 260.025879 2986.523438 359.292419 7493.135742 364.850891 3363.789307 402.005127 3272.618408 402.336456 4004.064941 424.544891 3014.983887 484.317017 418552.84375 484.388489 705295.5625 485.324646 5845.908691 485.389038 5427.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016357520 PEPMASS=510.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KKYYAPSZCXJWRK-HIIIOOBTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357520 SCANS=92 56.70372 2365.720215 56.706188 8590.692383 58.882301 2448.244141 81.070343 10831.880859 83.085892 4235.802246 91.167717 2800.80835 92.551132 13543.158203 95.085968 16054.927734 100.678658 2933.895996 106.065453 10709.393555 107.085579 7618.996582 109.101418 16709.771484 121.101372 15899.767578 123.117149 8804.604492 133.100876 5321.140625 135.043976 49443.886719 135.116592 23244.621094 137.13208 3707.015381 147.117081 4703.984863 149.132355 24421.986328 152.070435 75650.851562 153.091049 2679.865479 159.117203 3405.187744 161.131973 3265.898438 163.111801 4168.902832 163.147766 16998.130859 167.106232 3734.5625 175.147614 3219.17627 177.127655 9180.329102 177.163559 7393.996582 181.122208 5658.288086 187.14859 3647.811523 188.093155 2703.350342 189.163712 4876.175293 191.142502 3425.091797 195.137421 14242.584961 196.429001 3434.193359 203.179413 4370.854004 209.153091 7654.727051 213.165176 3001.9375 217.194916 6171.072754 223.169434 3171.098145 230.545364 3335.437988 235.169128 4163.485352 249.185532 8485.667969 263.200378 3560.040771 277.217285 4213.208496 341.282318 6057.061523 359.293793 26054.070312 370.93811 3259.494873 431.35318 3238.863525 510.356995 191611.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016357521 PEPMASS=510.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KKYYAPSZCXJWRK-HIIIOOBTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357521 SCANS=93 54.814178 4274.030762 56.703209 9121.072266 56.70628 77419.273438 57.156731 5058.15332 58.488331 3559.556152 59.133141 3973.014893 63.318329 3452.498291 65.258408 3454.599854 67.054848 5006.767578 76.574661 3994.47583 77.739929 4144.118164 81.070557 32906.382812 85.755623 3969.024414 87.568153 4274.80127 92.550568 19158.376953 93.070374 11781.699219 95.08593 30214.509766 107.086014 27940.224609 109.101624 22022.722656 119.085289 5236.814453 120.080887 4943.960449 121.101143 27109.349609 123.044327 24502.876953 123.117081 15014.578125 127.075562 5878.614258 131.048782 10874.619141 132.571121 4491.458008 133.101364 13031.170898 135.11676 53390.675781 137.059525 20903.746094 137.132278 5556.404297 145.100525 5011.394531 147.116531 17247.953125 149.059677 239577.734375 149.071854 8741.861328 149.132156 33138.417969 151.075073 10931.481445 151.111389 5352.021484 152.070038 6034.154297 153.091797 5716.307129 159.116776 12686.586914 161.05957 26879.095703 161.132507 20246.986328 163.075241 21076.681641 163.148163 16126.623047 167.106491 7082.234863 168.880661 4898.813477 171.080383 5181.599609 173.059631 69699.21875 173.132446 6945.856445 175.05896 6630.150879 175.075211 432561.09375 175.147873 24647.117188 176.832764 4458.137207 177.090714 8051.515137 177.12706 22948.388672 177.163254 10843.074219 179.107773 4443.871582 181.122528 15522.970703 187.075424 10632.706055 187.148087 5614.951172 189.090973 65508.015625 189.163651 16229.519531 191.143326 5732.901367 193.122696 10019.167969 195.137817 40931.578125 199.111252 5079.945801 201.091034 19894.105469 201.164078 8087.760742 203.106949 14094.072266 203.142899 4986.842285 203.180328 5903.949219 207.137924 13877.863281 208.112961 9096.888672 209.15361 14028.873047 213.089615 6946.175781 215.107056 17827.451172 217.121994 53754.988281 221.153458 13000.242188 226.122375 9228.419922 227.106064 10017.549805 229.121964 32550.082031 229.195618 5250.124023 231.172394 7504.263184 235.169678 12958.499023 241.121857 8293.709961 241.194061 5439.055176 243.137283 26771.798828 247.168884 7886.960449 249.184952 19792.673828 257.153351 12457.730469 257.225464 5109.396973 261.18399 7406.951172 263.200928 13751.735352 269.154846 7812.040527 271.168579 7803.624023 275.201782 4578.684082 283.169647 8707.770508 285.15741 5023.71582 285.185638 7331.328613 289.214935 4844.32373 297.185425 19085.144531 303.231812 6524.51709 311.199982 8345.55957 317.247009 36445.738281 337.215851 5783.242188 357.279297 22513.761719 425.020142 4603.577148 457.310852 15438.845703 475.320831 27898.222656 493.330017 102779.554688 510.357544 1492236.75 511.360535 29210.84375 533.020935 4696.596191 END IONS BEGIN IONS TITLE=CCMSLIB00016357522 PEPMASS=532.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H47NO4/c1-20(9-14-28(34)35)25-12-13-26-24-11-10-22-19-23(33-29(30(36)37)21-7-5-4-6-8-21)15-17-31(22,2)27(24)16-18-32(25,26)3/h4-8,20,22-27,29,33H,9-19H2,1-3H3,(H,34,35)(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KKYYAPSZCXJWRK-HIIIOOBTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357522 SCANS=94 59.145432 6958.59668 59.148701 33272.949219 60.574501 2159.269287 61.71244 2435.62915 87.339951 2735.587891 92.549248 12874.238281 92.555634 4176.5625 103.158073 2522.710693 121.711731 2512.302002 122.540451 2691.563721 124.062157 2665.873291 128.047379 5413.723145 129.031219 27954.082031 149.229065 4202.459961 157.025787 42769.875 174.052582 13783.291016 175.037064 7590.416016 184.289917 2962.785156 278.904572 3199.880859 288.792419 3426.999756 324.380127 3428.25 367.259521 6688.431641 398.301697 42086.507812 486.332489 4801.978516 488.348602 10147.208008 532.339111 625336.6875 533.339844 6113.698242 END IONS BEGIN IONS TITLE=CCMSLIB00016357523 PEPMASS=585.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-29(36)28(17-20)35(41)42/h5,10,17,19,21-27,34,36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=IMJIRKGYMWNDJN-LFAQPYNASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357523 SCANS=95 51.035782 2474.081299 53.039509 3688.029297 55.055149 5857.45459 57.350849 2855.872803 59.253471 2938.458496 62.33102 3092.749023 65.021561 2902.994385 65.039001 43932.648438 67.054703 15695.490234 67.057922 3743.121094 69.070473 7812.674316 71.3396 3200.83374 78.366013 3441.230713 79.05455 9018.06543 81.070488 112967.96875 83.086037 29755.080078 91.054733 6282.133301 92.549316 11282.091797 92.55558 7379.677246 93.070503 34450.445312 93.224426 3551.561279 95.085983 145460.421875 97.065353 7333.609863 97.101387 11499.504883 101.060257 4486.823242 105.069893 6685.342773 107.085777 83716.859375 109.101471 150762.40625 111.080597 4957.567383 111.117058 4733.010254 115.075279 8265.412109 119.085693 18358.898438 121.10128 144650.34375 121.108757 3023.960938 123.080292 6611.067383 123.116913 65844.75 127.07505 8856.003906 131.085175 11159.836914 133.101288 36478.0625 135.080048 13875.817383 135.106094 7202.477539 135.11676 261149.328125 135.124878 3809.199463 137.095871 9870.495117 137.132248 27008.091797 139.075043 6760.789551 141.090714 9185.011719 145.100983 16039.591797 146.023071 3420.924805 147.116699 49150.859375 149.095779 16679.671875 149.13237 265430.46875 149.144882 7740.453613 151.111893 21663.017578 151.147949 16972.148438 153.090668 22353.273438 155.106369 8710.666016 157.203934 3692.7854 159.116913 24496.839844 161.13237 40049.65625 163.111588 29167.923828 163.147888 199887.09375 163.162003 7588.241211 164.033997 13411.326172 165.127274 10728.476562 165.163559 5387.13623 167.1064 36768.300781 168.02916 22929.804688 169.122177 6107.697754 171.115952 5750.129395 173.132492 14337.386719 175.112045 4582.89209 175.147903 31059.873047 175.536255 3558.852295 177.127274 65167.898438 177.163498 78785.273438 179.106949 9194.790039 179.143402 5899.612793 181.060532 556773.1875 181.12207 82750.609375 183.137589 6590.067383 185.132538 6368.427246 187.147751 30834.316406 189.127747 7862.13623 189.163666 73028.617188 191.142792 29091.617188 191.179413 21837.050781 191.194351 3287.936523 193.122467 16720.605469 195.123657 2485.190186 195.137726 148336.75 195.155762 7511.575195 199.147888 7707.94873 201.163803 14238.736328 203.143295 6896.575195 203.179291 74513.414062 205.158691 36112.867188 205.195114 7715.060547 205.694244 4133.63916 207.137802 13742.630859 209.153214 58896.09375 210.039368 86183.765625 213.163452 15854.243164 215.178162 6440.393555 217.159332 7007.84375 217.194855 49506.808594 219.174026 15998.733398 219.209686 6521.771484 221.153412 17059.154297 223.168808 19807.787109 227.065887 548940.5625 227.179031 13232.054688 230.156082 4112.103027 231.174103 14590.941406 231.210373 15535.529297 235.168915 37700.207031 237.184402 16301.003906 241.194336 18074.6875 245.189697 15024.368164 245.226334 20375.167969 249.184479 93514.5 251.199875 4475.328125 259.204681 10654.12207 263.199951 61036.933594 267.213379 5020.883789 277.214874 28056.226562 289.216278 9050.880859 299.271912 8047.76123 303.231171 10656.323242 317.248291 5021.19043 323.272308 40101.71875 341.282776 33786.683594 359.293854 327748.125 567.401855 8641.126953 569.388 4814.95459 585.352539 758972.4375 586.356079 5657.996582 END IONS BEGIN IONS TITLE=CCMSLIB00016357524 PEPMASS=585.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O7/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-29(36)28(17-20)35(41)42/h5,10,17,19,21-27,34,36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=IMJIRKGYMWNDJN-LFAQPYNASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357524 SCANS=96 52.8032 2618.928467 53.534611 2432.492432 65.038902 4979.333984 78.668083 2497.830566 79.733513 3018.994873 81.070541 11457.917969 83.086014 4112.994629 92.551537 15655.331055 93.070648 3644.834717 95.085938 13250.146484 107.085663 8793.303711 109.101288 15240.178711 121.101448 14580.59668 123.116798 7649.900879 133.101379 5256.803223 135.116699 22482.355469 137.095917 3137.617676 149.132401 31518.71875 151.111862 4394.28418 161.131424 4417.076172 163.111755 3401.307373 163.147827 18129.125 167.105972 5080.002441 175.147659 3945.629883 177.127228 7552.586426 177.163254 9379.771484 181.060547 24295.46875 181.122223 8880.741211 184.212936 2862.690674 187.147919 5183.072266 189.162781 6842.765137 195.138077 13361.356445 203.179077 7980.668457 205.158066 3118.949463 209.15303 7131.009766 210.038788 4542.052246 217.194 3250.199219 227.065674 31165.419922 239.636826 3479.228027 249.184509 8970.183594 263.200653 10744.958984 277.215515 3774.671143 313.042572 3183.361328 323.27298 3104.673828 359.29364 35681.609375 375.281403 3457.661377 486.978424 4429.142578 585.3526 89106.3125 609.978333 3941.786377 END IONS BEGIN IONS TITLE=CCMSLIB00016357525 PEPMASS=549.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C35H52N2O3/c1-22(5-12-33(38)39)29-9-10-30-27-8-6-24-19-25(13-16-34(24,2)31(27)14-17-35(29,30)3)36-18-15-23-21-37-32-11-7-26(40-4)20-28(23)32/h7,11,20-22,24-25,27,29-31,36-37H,5-6,8-10,12-19H2,1-4H3,(H,38,39)/t22-,24-,25?,27+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=OQSQRKVTOIGLCN-XIJHRZNVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357525 SCANS=97 54.053741 3174.161377 56.589031 3136.226807 61.041359 13693.637695 61.044781 113905.703125 67.054878 10500.341797 69.200699 3180.748779 74.009789 4084.427246 78.613007 3749.4729 79.15065 3277.89624 81.070503 59344.328125 83.086121 22724.380859 86.762207 3336.165283 90.334732 3547.389893 91.054512 3950.197998 92.548317 6432.884277 92.554359 12259.551758 93.070259 11046.102539 95.086037 63219.464844 95.723396 3953.956055 97.101311 6490.05127 98.352547 4077.882812 99.044403 5829.560547 101.059807 7885.439941 105.07 4559.007812 107.085777 33779.484375 109.094398 6628.624023 109.101387 77386.039062 119.085663 7157.393555 121.101418 72782.804688 123.081444 3959.635498 123.117012 34243.582031 127.075653 6505.984375 131.0728 6211.160645 133.101028 17747.751953 135.116714 135962.75 135.124817 2762.848145 137.095795 7605.32666 137.132263 20689.498047 139.074966 4959.787598 141.090729 4840.934082 142.064911 5223.548828 143.072723 17433.341797 145.100235 7309.34082 147.079971 5048.55957 147.116714 18178.763672 148.064682 5621.112305 148.075439 72258.40625 149.096695 5247.654785 149.132462 169352.015625 151.111633 20233.714844 151.14859 9594.255859 153.091171 17724.820312 155.106461 4274.683594 159.067719 72938.875 159.115952 9977.952148 160.076126 5541.212402 161.132095 25992.515625 162.077438 8622.672852 162.091187 241240.140625 163.110916 14196.169922 163.147964 127223.179688 164.261063 4143.838867 165.12735 4956.419434 167.106369 22851.726562 173.13298 4423.330566 174.041626 6616.093262 174.059494 31421.833984 174.06691 19776.849609 174.091187 4633294.0 174.122589 28729.691406 174.149689 6537.492188 175.096146 6829.675293 175.147781 21179.333984 177.127426 36306.292969 177.163605 50383.671875 181.12178 57862.609375 187.148041 15176.956055 189.102417 3819.422363 189.163498 34071.394531 191.117477 24679.552734 191.143295 14327.052734 191.178726 11023.394531 193.122528 8305.603516 195.137894 112107.328125 199.147141 5756.138184 201.163406 10433.480469 203.179413 51990.066406 205.158249 19431.537109 207.137589 8887.666016 209.153214 43030.097656 213.16362 9329.939453 215.18045 4707.449219 217.194702 38226.253906 219.173431 8879.866211 219.210266 8976.208984 221.153015 12113.300781 223.16864 14500.880859 227.178879 8402.65625 231.173691 10558.791992 231.210846 11376.931641 235.169006 28611.810547 237.185074 8482.317383 241.195068 11314.655273 243.041107 4680.18457 245.188232 6506.257324 245.227829 18241.189453 249.184357 80877.109375 259.20575 6274.416992 263.200287 53821.863281 275.202454 5599.685547 277.216644 32654.642578 303.232117 15975.915039 323.272308 24995.787109 341.283722 16651.007812 357.277313 9056.456055 359.293884 215123.09375 359.339233 7390.663086 376.321808 7095.236328 388.320465 1310309.625 402.335724 7870.536621 435.206207 4713.755371 532.376465 10731.950195 549.229309 14670.917969 549.404541 2067189.125 549.546082 8788.647461 549.579773 15850.212891 550.406616 11252.866211 END IONS BEGIN IONS TITLE=CCMSLIB00016357526 PEPMASS=549.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C35H52N2O3/c1-22(5-12-33(38)39)29-9-10-30-27-8-6-24-19-25(13-16-34(24,2)31(27)14-17-35(29,30)3)36-18-15-23-21-37-32-11-7-26(40-4)20-28(23)32/h7,11,20-22,24-25,27,29-31,36-37H,5-6,8-10,12-19H2,1-4H3,(H,38,39)/t22-,24-,25?,27+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=OQSQRKVTOIGLCN-XIJHRZNVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357526 SCANS=98 61.044769 1082339.625 61.134441 47817.996094 70.06588 512968.75 81.070602 334176.21875 84.774307 47521.953125 92.551872 399174.84375 93.070122 90423.0 95.085983 300643.8125 99.044411 47391.746094 101.060112 47008.894531 105.070168 57562.097656 107.085876 232175.078125 109.101402 351814.28125 110.554588 49295.519531 119.085716 97505.460938 121.101181 389551.84375 123.11676 145925.828125 127.850616 44935.765625 130.065414 49910.300781 133.101379 157062.375 135.116806 917283.0 137.348358 69054.101562 143.072098 62850.179688 147.116135 268173.09375 148.075577 519900.625 149.132416 608217.375 154.188873 50184.601562 159.067398 253746.0 159.116577 92623.8125 161.132202 772315.6875 162.091034 933608.9375 163.147858 469489.28125 167.105453 68666.789062 173.132156 62155.910156 174.091156 25647080.0 174.122177 160501.5 175.147888 297888.03125 177.126801 196999.4375 177.163605 135616.953125 181.121887 205626.65625 187.148102 117326.59375 189.16452 141237.546875 191.117706 325465.125 191.143158 77945.585938 195.13765 466766.96875 200.350677 54334.902344 201.163498 69048.9375 203.179047 218311.59375 207.13681 89194.179688 209.153076 109943.695312 211.439667 51063.703125 215.178757 104075.9375 217.195251 125455.960938 221.153824 78819.226562 223.167175 53031.242188 235.1689 112523.976562 243.210403 53056.339844 245.190643 57853.511719 247.168198 83902.007812 249.185074 201800.84375 261.183624 67318.210938 263.200348 110043.898438 277.216888 53069.246094 301.215027 70773.734375 315.233734 50470.304688 357.278351 969934.625 359.294067 391011.8125 376.322601 51808.644531 383.070953 54497.660156 388.320374 11374392.0 532.374268 79551.09375 549.229431 154055.125 549.404419 19500472.0 550.407166 68694.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016357527 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(32-16-4-5-17-33-27(30)31)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25,32H,4-18H2,1-3H3,(H,34,35)(H4,30,31,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=WZDMSWCXPRFGSZ-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357527 SCANS=99 51.06118 2363.874268 54.379398 14117.855469 59.482349 2269.362305 65.717751 2631.97583 72.08136 6779.556152 79.618927 2629.654297 82.045517 2577.466797 89.212936 2539.887207 92.554382 7320.571289 97.076576 3628.273193 114.102783 87215.304688 125.810677 2759.640137 156.193146 2576.411621 157.091507 2580.422607 185.271378 3128.039307 237.396683 3021.800537 430.367188 98807.8125 468.659363 3195.79248 472.385223 3356.499756 489.415497 288274.375 490.419922 6246.946777 497.304321 2736.546631 END IONS BEGIN IONS TITLE=CCMSLIB00016357528 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(32-16-4-5-17-33-27(30)31)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25,32H,4-18H2,1-3H3,(H,34,35)(H4,30,31,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=WZDMSWCXPRFGSZ-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357528 SCANS=100 52.060341 8135.312012 54.376652 18068.78125 54.379459 159854.234375 59.672211 8655.744141 63.104061 9469.705078 72.081497 213967.546875 87.9953 9383.192383 89.721291 9624.822266 92.549629 27683.861328 95.086067 14581.75 97.076561 60385.585938 109.101212 12465.510742 114.102814 1612650.625 116.250298 10094.196289 121.101257 27271.544922 122.351822 14109.490234 135.117126 26567.382812 149.132477 27728.488281 163.148331 23927.439453 170.592621 11902.37793 195.137924 29326.845703 203.179382 11721.488281 242.999939 12272.317383 263.201782 12951.699219 359.295502 22747.958984 415.776093 11306.50293 430.367584 1243855.875 431.370483 15210.5625 472.389069 18875.605469 489.415558 3060713.0 490.415894 53202.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016357529 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33(27(31)32)17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H3,31,32)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=AQCFWKXDGAKERU-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357529 SCANS=101 51.06118 2363.874268 54.379398 14117.855469 59.482349 2269.362305 65.717751 2631.97583 72.08136 6779.556152 79.618927 2629.654297 82.045517 2577.466797 89.212936 2539.887207 92.554382 7320.571289 97.076576 3628.273193 114.102783 87215.304688 125.810677 2759.640137 156.193146 2576.411621 157.091507 2580.422607 185.271378 3128.039307 237.396683 3021.800537 430.367188 98807.8125 468.659363 3195.79248 472.385223 3356.499756 489.415497 288274.375 490.419922 6246.946777 497.304321 2736.546631 END IONS BEGIN IONS TITLE=CCMSLIB00016357530 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33(27(31)32)17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H3,31,32)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=AQCFWKXDGAKERU-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357530 SCANS=102 52.060341 8135.312012 54.376652 18068.78125 54.379459 159854.234375 59.672211 8655.744141 63.104061 9469.705078 72.081497 213967.546875 87.9953 9383.192383 89.721291 9624.822266 92.549629 27683.861328 95.086067 14581.75 97.076561 60385.585938 109.101212 12465.510742 114.102814 1612650.625 116.250298 10094.196289 121.101257 27271.544922 122.351822 14109.490234 135.117126 26567.382812 149.132477 27728.488281 163.148331 23927.439453 170.592621 11902.37793 195.137924 29326.845703 203.179382 11721.488281 242.999939 12272.317383 263.201782 12951.699219 359.295502 22747.958984 415.776093 11306.50293 430.367584 1243855.875 431.370483 15210.5625 472.389069 18875.605469 489.415558 3060713.0 490.415894 53202.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016357531 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33-27(31)32-17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H,34,35)(H3,31,32,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=OQTDSOQDOIUFNP-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357531 SCANS=103 51.06118 2363.874268 54.379398 14117.855469 59.482349 2269.362305 65.717751 2631.97583 72.08136 6779.556152 79.618927 2629.654297 82.045517 2577.466797 89.212936 2539.887207 92.554382 7320.571289 97.076576 3628.273193 114.102783 87215.304688 125.810677 2759.640137 156.193146 2576.411621 157.091507 2580.422607 185.271378 3128.039307 237.396683 3021.800537 430.367188 98807.8125 468.659363 3195.79248 472.385223 3356.499756 489.415497 288274.375 490.419922 6246.946777 497.304321 2736.546631 END IONS BEGIN IONS TITLE=CCMSLIB00016357532 PEPMASS=489.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_Dehydrolithocholicacid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H52N4O2/c1-19(6-11-26(34)35)23-9-10-24-22-8-7-20-18-21(33-27(31)32-17-5-4-16-30)12-14-28(20,2)25(22)13-15-29(23,24)3/h19-25H,4-18,30H2,1-3H3,(H,34,35)(H3,31,32,33)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=OQTDSOQDOIUFNP-PQTIYLFISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357532 SCANS=104 52.060341 8135.312012 54.376652 18068.78125 54.379459 159854.234375 59.672211 8655.744141 63.104061 9469.705078 72.081497 213967.546875 87.9953 9383.192383 89.721291 9624.822266 92.549629 27683.861328 95.086067 14581.75 97.076561 60385.585938 109.101212 12465.510742 114.102814 1612650.625 116.250298 10094.196289 121.101257 27271.544922 122.351822 14109.490234 135.117126 26567.382812 149.132477 27728.488281 163.148331 23927.439453 170.592621 11902.37793 195.137924 29326.845703 203.179382 11721.488281 242.999939 12272.317383 263.201782 12951.699219 359.295502 22747.958984 415.776093 11306.50293 430.367584 1243855.875 431.370483 15210.5625 472.389069 18875.605469 489.415558 3060713.0 490.415894 53202.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016357533 PEPMASS=535.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=QYQPXSFRNUKUGX-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357533 SCANS=105 50.922211 8276.132812 51.03093 6736.450684 51.033291 6781.029297 52.8456 7916.709961 53.78878 8267.808594 56.05006 9867.484375 59.483768 10177.512695 59.487 138975.625 60.056412 7903.327637 72.045143 41681.828125 76.051193 94009.375 76.968948 7835.740723 81.070198 31680.355469 83.086052 11230.512695 92.29863 7255.755859 92.551498 43272.554688 95.085823 40446.292969 102.055153 15899.541992 107.085518 19596.449219 108.739632 8075.04834 109.101196 43301.84375 116.082047 9810.762695 118.050011 287266.21875 118.058487 11518.711914 119.634132 8076.350586 120.065758 11951.213867 121.101387 44794.203125 123.079971 8228.06543 123.116623 20980.443359 125.87886 9555.666992 131.092819 16197.216797 135.116791 82602.539062 149.132324 71116.0625 159.087463 35583.210938 160.071487 1334301.875 161.131317 15779.412109 163.112076 12927.99707 163.148209 42283.917969 175.149185 12561.103516 177.082184 23411.142578 177.097961 558297.1875 177.123077 11790.827148 177.163635 11026.276367 181.122696 17192.980469 187.147888 10012.829102 191.143448 13614.654297 195.137802 50234.496094 198.545471 9422.34668 203.179611 12170.533203 217.194748 17323.140625 249.184875 29431.681641 263.200439 19244.796875 269.90506 8717.094727 359.29483 44293.613281 364.057343 11111.001953 384.242767 9388.055664 414.336029 319111.90625 460.342499 39983.566406 499.033783 8806.358398 505.428436 8621.981445 535.384888 2541782.0 536.38562 59654.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016357534 PEPMASS=535.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=QYQPXSFRNUKUGX-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357534 SCANS=106 56.847591 2545.976074 59.484409 2689.901855 59.486881 5877.144531 72.044746 2697.60791 80.356331 2668.146484 83.544647 3144.921387 92.549393 9863.717773 92.555656 6477.08252 118.050003 11702.125977 121.779388 3116.834717 133.101547 15116.064453 160.071472 57494.621094 177.097504 15435.96875 193.780792 2945.890381 299.593567 3134.408936 414.335388 14961.125 487.014282 3427.52417 535.25415 3967.58252 535.384216 147318.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357535 PEPMASS=557.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-24(26(36)37)12-15-38-33-27(30)31)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,34,35)(H,36,37)(H4,30,31,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=QYQPXSFRNUKUGX-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357535 SCANS=107 61.929482 9630.697266 72.502228 2447.810303 79.107208 2738.489502 92.548439 5312.837402 92.554604 6898.505859 92.789597 2638.533203 93.271683 2505.549316 140.031631 11258.255859 152.043503 3049.438477 182.053543 48092.019531 199.079681 3410.589111 211.359467 3614.861572 513.371399 3808.602539 557.366333 186836.09375 558.370056 7838.894043 END IONS BEGIN IONS TITLE=CCMSLIB00016357536 PEPMASS=535.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=JTBSCKRTVIDQMW-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357536 SCANS=108 50.922211 8276.132812 51.03093 6736.450684 51.033291 6781.029297 52.8456 7916.709961 53.78878 8267.808594 56.05006 9867.484375 59.483768 10177.512695 59.487 138975.625 60.056412 7903.327637 72.045143 41681.828125 76.051193 94009.375 76.968948 7835.740723 81.070198 31680.355469 83.086052 11230.512695 92.29863 7255.755859 92.551498 43272.554688 95.085823 40446.292969 102.055153 15899.541992 107.085518 19596.449219 108.739632 8075.04834 109.101196 43301.84375 116.082047 9810.762695 118.050011 287266.21875 118.058487 11518.711914 119.634132 8076.350586 120.065758 11951.213867 121.101387 44794.203125 123.079971 8228.06543 123.116623 20980.443359 125.87886 9555.666992 131.092819 16197.216797 135.116791 82602.539062 149.132324 71116.0625 159.087463 35583.210938 160.071487 1334301.875 161.131317 15779.412109 163.112076 12927.99707 163.148209 42283.917969 175.149185 12561.103516 177.082184 23411.142578 177.097961 558297.1875 177.123077 11790.827148 177.163635 11026.276367 181.122696 17192.980469 187.147888 10012.829102 191.143448 13614.654297 195.137802 50234.496094 198.545471 9422.34668 203.179611 12170.533203 217.194748 17323.140625 249.184875 29431.681641 263.200439 19244.796875 269.90506 8717.094727 359.29483 44293.613281 364.057343 11111.001953 384.242767 9388.055664 414.336029 319111.90625 460.342499 39983.566406 499.033783 8806.358398 505.428436 8621.981445 535.384888 2541782.0 536.38562 59654.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016357537 PEPMASS=535.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=JTBSCKRTVIDQMW-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357537 SCANS=109 56.847591 2545.976074 59.484409 2689.901855 59.486881 5877.144531 72.044746 2697.60791 80.356331 2668.146484 83.544647 3144.921387 92.549393 9863.717773 92.555656 6477.08252 118.050003 11702.125977 121.779388 3116.834717 133.101547 15116.064453 160.071472 57494.621094 177.097504 15435.96875 193.780792 2945.890381 299.593567 3134.408936 414.335388 14961.125 487.014282 3427.52417 535.25415 3967.58252 535.384216 147318.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357538 PEPMASS=557.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N4O5/c1-17(4-9-25(34)35)21-7-8-22-20-6-5-18-16-19(32-27(31)33-38-15-12-24(30)26(36)37)10-13-28(18,2)23(20)11-14-29(21,22)3/h17-24H,4-16,30H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,33)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=JTBSCKRTVIDQMW-ZBLWHQDVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357538 SCANS=110 61.929482 9630.697266 72.502228 2447.810303 79.107208 2738.489502 92.548439 5312.837402 92.554604 6898.505859 92.789597 2638.533203 93.271683 2505.549316 140.031631 11258.255859 152.043503 3049.438477 182.053543 48092.019531 199.079681 3410.589111 211.359467 3614.861572 513.371399 3808.602539 557.366333 186836.09375 558.370056 7838.894043 END IONS BEGIN IONS TITLE=CCMSLIB00016357539 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(4-11-30(36)37)25-8-9-26-24-7-6-22-19-23(33-17-14-21-5-10-28(34)29(35)18-21)12-15-31(22,2)27(24)13-16-32(25,26)3/h5,10,18,20,22-27,33-35H,4,6-9,11-17,19H2,1-3H3,(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=FIQYVOAJLLTYKI-XNBPWYNVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357539 SCANS=111 52.30912 2231.62915 56.92712 10457.50293 56.930222 86038.671875 57.11335 2635.610596 67.054993 5513.972656 70.70816 2904.877686 79.054749 3159.448242 81.070427 33185.035156 83.086052 16677.253906 83.519623 3075.812256 91.05455 5098.553223 92.553047 21204.109375 93.07029 12429.0 95.085999 41099.554688 97.101318 3950.38623 100.311157 3340.14209 101.059952 3405.571045 107.085732 20660.691406 109.101517 49498.570312 115.075783 4433.695801 119.049217 6332.79541 119.085892 7135.163086 121.101257 47763.621094 123.091438 10645.013672 123.11689 14125.022461 127.075729 3855.061768 128.091629 6821.311523 131.085312 3333.331299 133.101105 9916.634766 135.107407 5923.616211 135.116837 64910.621094 137.059631 394130.03125 137.13237 7517.209961 145.034592 2844.250732 147.116943 10970.783203 149.132339 67733.921875 152.071182 4098.754883 153.091354 5266.143066 154.086136 158473.5625 159.11647 5826.849121 161.132294 13091.43457 163.111359 8645.898438 163.147888 61695.746094 165.127472 5643.942383 167.106125 10710.308594 175.148163 8419.046875 177.12735 28365.572266 177.163116 18398.681641 181.121719 20776.851562 187.148315 9537.956055 189.163406 19180.515625 191.142517 4597.128418 191.179001 3631.469482 191.239944 3356.286865 193.122238 3158.643311 195.137741 47949.710938 201.16394 4801.089355 203.180023 20190.808594 205.160278 6638.192383 207.138519 5856.427734 209.153458 12435.31543 217.158661 5686.493164 217.195206 10121.731445 219.175018 3794.545166 219.209061 3536.423828 221.15274 4508.132812 223.168869 3946.311523 231.174072 5928.314453 231.210251 5381.322266 235.169312 11493.841797 241.195145 3613.22876 245.227966 4747.672363 249.183899 20334.083984 259.207581 3177.043701 263.200378 16300.044922 277.215668 8417.366211 303.231934 4306.752441 317.244873 3619.713623 323.274811 4798.253418 335.768097 2977.961914 359.294128 53328.601562 376.321777 10041.701172 397.685059 3085.745361 421.024261 3289.05127 421.697876 3326.17334 454.039856 3626.062988 512.03418 3611.799072 512.124451 4791.72168 512.213074 12312.015625 512.372986 1612705.0 512.528442 8988.467773 513.376282 12771.947266 518.913757 3787.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016357540 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO4/c1-20(4-11-30(36)37)25-8-9-26-24-7-6-22-19-23(33-17-14-21-5-10-28(34)29(35)18-21)12-15-31(22,2)27(24)13-16-32(25,26)3/h5,10,18,20,22-27,33-35H,4,6-9,11-17,19H2,1-3H3,(H,36,37)/t20-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=FIQYVOAJLLTYKI-XNBPWYNVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357540 SCANS=112 56.925529 53448.105469 56.927059 125943.054688 56.930168 1235221.625 58.529099 29992.580078 67.054916 97978.90625 69.070549 33743.679688 74.409592 32634.146484 78.334923 41815.191406 81.070518 480045.21875 83.085991 169800.0 88.77639 50394.5625 88.975769 37703.558594 91.05471 103862.09375 92.549713 232354.796875 93.070137 139043.21875 95.086021 686994.9375 97.101021 72415.789062 101.0597 57791.625 105.069817 48673.46875 107.085823 322861.96875 109.101486 828730.4375 119.049454 92922.109375 119.085541 79584.929688 121.10128 621422.75 123.116783 284898.21875 126.957047 43729.988281 127.075012 99553.46875 128.09082 114817.484375 133.101349 154551.359375 135.116745 1022461.4375 137.059586 8143517.5 137.095337 48167.925781 137.132034 110545.640625 145.101318 58287.484375 147.116699 171641.921875 149.0952 61486.320312 149.132431 1113975.75 151.111206 104212.78125 151.148071 64510.925781 152.070358 46136.519531 153.091125 148460.9375 154.086105 2969001.0 159.116791 122739.734375 161.132202 161340.4375 163.111328 137619.6875 163.147995 800649.75 163.16069 38496.625 167.10675 168511.6875 173.342682 45387.6875 175.147827 171147.4375 177.12735 353897.75 177.163177 320552.5 181.121811 337339.15625 187.147629 113546.53125 189.163544 258696.140625 191.142517 116509.351562 191.179993 55807.675781 193.121658 48911.128906 195.137741 713889.4375 201.164154 51162.929688 203.179214 262427.28125 204.208908 43398.875 205.158936 57932.960938 207.137283 72293.25 209.153641 206588.921875 213.163193 101585.929688 217.194519 224993.109375 219.173584 55575.8125 221.154617 45465.550781 223.16806 84719.78125 231.21022 61002.6875 235.168793 162883.59375 237.185638 57113.421875 245.22554 84885.273438 249.184708 416467.40625 263.199371 309480.0 277.216064 121188.085938 281.35434 42826.027344 302.093597 40733.417969 303.231293 64632.988281 323.274292 47442.757812 359.293884 845846.1875 388.323639 63540.40625 512.373291 22298430.0 513.376648 110421.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016357541 PEPMASS=462.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IFDWEHUJUZYOJB-KGHPQHCGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357541 SCANS=113 51.37291 56200.171875 55.054932 2245.583984 67.054893 4727.712402 69.033913 3713.869385 70.148331 2504.27124 70.273354 2774.733398 78.760262 2615.960205 81.070374 14637.749023 83.085861 8393.56543 86.060593 13010.317383 87.04467 20887.240234 92.549461 6761.03418 92.555344 6769.96875 93.070282 5322.735352 95.080292 3761.071045 95.085983 30901.0 95.941742 2236.638672 100.226059 2655.053467 104.070908 89432.476562 107.085938 13859.611328 109.101448 27600.144531 121.101067 20825.869141 123.117027 13234.001953 127.075546 3596.397461 133.100983 7687.274414 135.116806 39365.730469 137.132553 3645.947021 147.116333 6696.489746 149.096298 3586.960205 149.132462 42821.414062 151.111694 4461.626465 153.090927 6158.787598 161.132919 5820.821289 163.147919 35688.183594 175.14772 4573.368652 177.127121 13798.805664 177.163574 9501.116211 181.121918 11083.045898 187.146988 3880.217041 189.163834 9793.5625 195.13797 28127.367188 203.179123 11071.480469 209.15329 9880.375977 217.19519 6702.367676 221.154602 4449.712891 231.056686 2634.166748 231.17392 3320.813232 235.168945 7801.78125 237.18457 3633.773438 249.184387 15011.294922 263.200531 11060.130859 277.215424 4683.116211 341.287506 3744.757324 359.294037 29800.990234 439.638275 2887.208984 444.344879 3671.283691 451.778442 3275.465332 462.357056 1045475.8125 475.056824 2946.411621 478.248474 3273.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016357542 PEPMASS=462.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IFDWEHUJUZYOJB-KGHPQHCGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357542 SCANS=114 51.018242 2253.524902 51.372898 67618.007812 55.055061 2907.004395 64.544319 2567.076904 67.054764 5547.606934 69.033943 3897.574951 72.457848 2560.779785 81.070442 38505.523438 83.049263 3250.716309 83.085922 10882.813477 86.060638 38383.628906 87.044617 59579.988281 87.598907 2778.022217 89.277763 3001.41748 92.550323 15159.073242 93.07019 10763.331055 95.085922 41647.445312 97.101578 4289.124512 101.05986 5044.279785 104.0709 182708.625 104.078041 5480.024902 104.081337 3159.67041 107.085861 26024.384766 109.101303 46156.152344 110.176498 2686.350342 115.587288 7941.669434 119.085938 3461.459961 121.101227 44344.4375 123.116882 25212.238281 123.50782 3255.962891 127.074799 4259.074707 131.085312 3021.939453 133.101334 11879.258789 135.080444 2894.963135 135.116638 75959.703125 137.132507 8838.571289 142.532669 2621.147461 145.101395 3356.117676 147.116425 13465.300781 149.096451 3232.295898 149.132431 79209.34375 151.111633 8777.414062 151.148819 3907.611572 153.091125 5783.063477 159.116898 10263.764648 161.133057 13984.108398 163.111664 11123.549805 163.147751 55476.167969 167.107101 11035.105469 175.147583 8711.799805 177.127747 28516.806641 177.163391 22924.554688 181.121948 23965.052734 187.148422 8654.386719 189.164169 15878.459961 191.143112 5482.359863 191.418671 3033.42627 193.122192 6552.527832 195.137741 48628.207031 201.163757 5977.058105 203.180023 14152.765625 204.595078 3119.597656 205.157593 6178.158691 207.137634 3454.253662 209.153244 12153.65625 213.163727 3096.629395 217.158722 5659.756836 217.195984 14382.09668 219.174179 5095.195801 221.153076 4156.968262 223.169174 6858.42334 231.17543 4655.303711 231.209106 3709.782715 235.169495 10894.311523 237.184647 4565.745605 241.194977 3580.461426 243.211731 3440.420898 245.190521 3860.902832 245.225876 4576.884277 249.184372 22582.494141 263.200653 21058.521484 277.215851 5840.962891 293.378662 3272.990967 323.274078 5934.998047 341.283356 5215.091309 359.293793 56333.308594 459.83667 3550.693848 462.223328 7461.538574 462.357178 1298653.0 463.361389 7610.265625 469.99295 3094.875977 END IONS BEGIN IONS TITLE=CCMSLIB00016357543 PEPMASS=484.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H47NO4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(29-16-4-5-25(30)31)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IFDWEHUJUZYOJB-KGHPQHCGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357543 SCANS=115 53.678089 2158.546631 53.812611 7404.772461 53.815338 63703.625 75.226646 2457.827148 78.471512 2671.284668 92.553093 15489.605469 97.848511 2539.297119 102.476936 2942.593018 109.026268 233447.90625 121.082809 5930.718262 126.031387 10074.582031 211.421768 2866.842773 222.119614 3574.017822 398.302429 42139.539062 432.315247 3442.544189 466.327881 19221.568359 484.339081 1201228.625 484.483917 8435.213867 END IONS BEGIN IONS TITLE=CCMSLIB00016357544 PEPMASS=470.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47N3O2/c1-19(4-9-27(33)34)24-7-8-25-23-6-5-20-16-21(31-15-12-22-17-30-18-32-22)10-13-28(20,2)26(23)11-14-29(24,25)3/h17-21,23-26,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t19-,20-,21?,23+,24-,25+,26+,28+,29-/m1/s1 INCHIAUX=GMBIPPMEFUHRDH-JLFSZYEKSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357544 SCANS=116 52.260872 11887.051758 52.263611 99418.695312 73.674141 2622.668945 80.687309 2612.80249 81.070534 7440.284668 83.060966 21628.056641 89.191032 2755.986572 92.551758 14701.012695 93.070549 4393.691895 95.060806 72373.867188 95.085854 12863.072266 109.101334 7792.564941 112.087151 249151.0 113.334351 3272.652588 117.070251 4032.755859 117.591118 4307.45459 121.101433 5531.536621 123.116661 3513.494629 135.116699 12951.038086 149.132553 11293.708984 155.082748 2833.820801 163.148087 6432.080566 177.127487 6183.043945 181.121399 4371.114746 195.138016 10318.932617 202.168777 3531.253906 223.169083 3065.121582 244.877197 3221.182373 249.184769 5512.933594 317.126953 3097.070312 359.293854 4772.873535 388.322662 6556.568848 441.598969 3599.213135 470.156769 3836.814209 470.234833 14241.640625 470.262146 10272.244141 470.373474 1887929.5 470.48526 11497.391602 470.511444 13098.917969 471.37735 15105.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016357545 PEPMASS=547.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O4/c1-19(7-12-27(36)37)23-10-11-24-22-9-8-20-18-21(13-15-30(20,2)25(22)14-16-31(23,24)3)35-26(28(38)39)6-4-5-17-34-29(32)33/h19-26,35H,4-18H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,34)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=QKYMUZQWPICABG-HMXCLYQRSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357545 SCANS=117 56.637218 12946.386719 59.699188 13817.100586 59.78899 13885.336914 60.05629 19462.994141 60.821129 34572.691406 60.82444 353993.90625 63.39978 17256.240234 64.475311 15967.12207 67.639977 14653.952148 70.155632 16931.015625 81.070297 43388.582031 84.081352 286742.78125 84.546097 16249.981445 86.097 95741.304688 92.547928 32050.53125 92.55407 86847.09375 95.085808 51963.757812 109.101486 51614.164062 110.89473 17350.082031 111.092171 24768.587891 112.07608 42217.609375 116.449944 15810.94043 121.101242 38718.152344 123.116859 29226.345703 126.102608 248814.875 127.086456 42085.195312 128.118286 256598.90625 129.102127 67393.03125 130.086273 175855.0625 135.116867 71751.421875 136.087021 39694.207031 136.852173 31709.425781 144.113037 1306241.625 145.144653 53136.0625 149.132523 72629.507812 154.097336 57979.5625 163.148209 66316.539062 172.107773 348399.21875 177.127167 40118.683594 177.164993 19179.085938 189.134415 398041.09375 193.175461 17930.326172 195.138138 57200.917969 203.179993 21397.304688 219.174454 16928.751953 223.170074 20067.078125 270.044312 21671.525391 282.364288 21049.644531 359.295471 25814.773438 444.324554 20988.966797 444.382507 59062.683594 481.666595 18356.595703 487.388153 40612.980469 488.378815 27371.431641 503.431152 164962.640625 530.389832 35804.699219 547.421021 6447170.0 547.595032 55758.898438 548.42627 199961.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357546 PEPMASS=547.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N4O4/c1-19(7-12-27(36)37)23-10-11-24-22-9-8-20-18-21(13-15-30(20,2)25(22)14-16-31(23,24)3)35-29(33)34-17-5-4-6-26(32)28(38)39/h19-26H,4-18,32H2,1-3H3,(H,36,37)(H,38,39)(H3,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=PHZHMVIZFMBFEP-HMXCLYQRSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357546 SCANS=118 56.637218 12946.386719 59.699188 13817.100586 59.78899 13885.336914 60.05629 19462.994141 60.821129 34572.691406 60.82444 353993.90625 63.39978 17256.240234 64.475311 15967.12207 67.639977 14653.952148 70.155632 16931.015625 81.070297 43388.582031 84.081352 286742.78125 84.546097 16249.981445 86.097 95741.304688 92.547928 32050.53125 92.55407 86847.09375 95.085808 51963.757812 109.101486 51614.164062 110.89473 17350.082031 111.092171 24768.587891 112.07608 42217.609375 116.449944 15810.94043 121.101242 38718.152344 123.116859 29226.345703 126.102608 248814.875 127.086456 42085.195312 128.118286 256598.90625 129.102127 67393.03125 130.086273 175855.0625 135.116867 71751.421875 136.087021 39694.207031 136.852173 31709.425781 144.113037 1306241.625 145.144653 53136.0625 149.132523 72629.507812 154.097336 57979.5625 163.148209 66316.539062 172.107773 348399.21875 177.127167 40118.683594 177.164993 19179.085938 189.134415 398041.09375 193.175461 17930.326172 195.138138 57200.917969 203.179993 21397.304688 219.174454 16928.751953 223.170074 20067.078125 270.044312 21671.525391 282.364288 21049.644531 359.295471 25814.773438 444.324554 20988.966797 444.382507 59062.683594 481.666595 18356.595703 487.388153 40612.980469 488.378815 27371.431641 503.431152 164962.640625 530.389832 35804.699219 547.421021 6447170.0 547.595032 55758.898438 548.42627 199961.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357547 PEPMASS=490.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=LGGJEYHHNQZXHB-GPPUACEMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357547 SCANS=119 50.557468 138649.984375 54.48064 427282.90625 54.483452 4321713.5 57.75161 125604.835938 59.084141 124625.40625 60.83004 140420.0625 64.117027 151414.34375 67.054962 245047.9375 68.050163 677750.5625 79.638512 138082.328125 81.070518 1796753.375 82.12101 145695.34375 83.085938 736865.375 86.060623 6672851.0 91.054947 178847.578125 92.548264 460672.0 92.554863 589785.375 93.070389 537751.125 95.085991 2878120.0 107.085762 1360834.75 109.101463 3072008.0 112.243027 181527.390625 114.055206 651000.125 115.075523 245180.109375 119.085289 243237.984375 121.101219 2728074.25 122.586082 343064.75 123.116814 1518083.25 127.075668 396676.9375 132.065475 45803368.0 132.085999 280444.84375 133.101166 678043.125 135.080566 182575.109375 135.11676 5306851.0 137.132294 773613.8125 139.074799 290257.84375 141.091492 193462.203125 147.116379 811633.25 149.096161 284504.71875 149.132416 4972336.0 149.144531 216681.296875 150.468536 161767.421875 151.111786 515741.25 151.148209 384420.84375 153.09079 594971.0 159.116852 362504.59375 161.132202 741314.375 163.111359 487714.78125 163.147827 4368999.0 165.127655 239798.625 165.163116 202695.640625 167.10701 920035.3125 173.131546 256635.40625 175.147964 543096.9375 177.127487 1475492.0 177.163498 1718785.125 179.107697 259117.578125 181.122025 1541830.5 187.147964 599909.125 189.163712 1166346.5 191.142212 381754.71875 191.178864 390581.0 193.122406 348901.65625 195.137741 3954073.75 199.147446 254394.640625 201.163284 278631.5625 203.141769 199829.765625 203.17923 1706853.5 205.158737 593722.125 207.137634 317145.28125 209.152954 1193041.625 217.19519 1003195.5 219.174118 394389.65625 219.21106 291598.9375 221.153152 285243.03125 223.170044 418733.625 227.180466 293224.625 231.173843 528888.6875 231.210159 463095.0 235.169342 929434.6875 237.184418 388445.09375 241.195099 227358.875 245.190704 266046.65625 245.22551 445742.5 249.184555 2439659.0 259.206909 258564.953125 263.199646 1738932.125 277.216736 705649.625 303.233429 320468.71875 323.273804 575319.75 341.284149 487415.46875 359.293762 6341523.0 490.35202 80008912.0 490.498474 437802.96875 516.679749 185067.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357548 PEPMASS=490.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=LGGJEYHHNQZXHB-GPPUACEMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357548 SCANS=120 54.480659 5644.783691 54.483471 24584.146484 61.805019 2533.176514 61.825779 2352.822266 74.581421 2737.125977 81.070503 8300.69043 83.085983 6625.088379 86.017517 2676.132568 86.060577 17869.998047 92.552834 13545.443359 93.57756 2668.505371 95.085983 8204.014648 95.690918 2418.844238 105.243584 2860.782471 107.085899 8268.999023 109.101433 11430.107422 114.397057 2559.229004 121.101334 13944.916016 123.116943 5340.004395 132.065491 131361.234375 132.07576 3685.661865 135.116791 17798.505859 149.132385 21794.488281 163.11113 2887.110107 163.148041 16832.53125 166.589722 2482.431641 170.520035 3284.531982 175.147247 4800.527344 177.127747 6881.717773 181.122269 6423.904785 189.163879 3536.763428 195.138046 11567.585938 203.179901 5323.740723 209.152481 4032.967773 217.19426 4059.587891 219.494293 3105.614014 223.168152 3264.130615 235.168854 4695.149414 249.184784 10159.996094 347.096283 3584.941406 359.294891 21218.644531 490.352051 468086.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016357549 PEPMASS=512.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO5/c1-17(4-9-26(32)33)22-7-8-23-21-6-5-18-14-19(30-16-20(31)15-25(30)27(34)35)10-12-28(18,2)24(21)11-13-29(22,23)3/h17-25,31H,4-16H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,19?,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=LGGJEYHHNQZXHB-GPPUACEMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357549 SCANS=121 56.922691 22632.708984 56.925812 249031.9375 56.930031 16970.318359 60.524609 4968.104492 81.070602 6629.439941 83.424316 5178.03125 92.547401 6942.489258 92.552773 25761.787109 95.08596 5869.032715 107.085327 8078.162598 108.180382 4877.475586 109.101646 10134.634766 115.075813 6048.338867 121.101273 11777.868164 123.116249 6420.160156 128.081009 15770.557617 135.116455 20971.023438 137.049683 8424.117188 137.059616 140634.09375 149.132324 19166.955078 154.047333 247983.234375 154.085999 54507.097656 163.147186 19730.515625 167.045975 5873.734863 177.126923 8812.935547 177.163971 5208.34082 195.137054 14720.933594 231.985458 6822.23291 249.186157 6407.136719 252.483597 7001.230957 253.709213 5772.516113 332.782135 5357.747559 359.293793 14415.65332 444.344421 21246.181641 448.318176 19929.833984 512.332214 4198664.0 512.49231 33322.679688 513.337891 15701.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016357550 PEPMASS=556.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO6/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-28(35)29(36)17-20/h5,10,17,19,21-27,34-36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27?,32+,33-/m1/s1 INCHIAUX=QXVSHNTUBNPXND-OZUBSRQJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357550 SCANS=122 53.25787 14557.183594 59.752892 13182.698242 61.818001 231104.28125 67.054916 40626.179688 67.588219 15989.944336 75.751358 14898.161133 79.054672 17346.291016 79.516129 15026.553711 81.070488 214332.09375 83.085991 69747.648438 91.194313 15292.617188 92.550201 75932.679688 93.070427 65985.851562 95.086014 288627.375 97.101181 18840.333984 106.829697 18794.634766 107.085922 130382.71875 109.10144 273631.28125 119.085571 34199.035156 121.101303 323745.8125 123.116676 141896.828125 133.100876 85540.132812 135.043762 175204.765625 135.080063 21016.822266 135.116806 456768.53125 135.125381 10327.416992 137.132553 41090.175781 139.038803 235586.4375 145.101364 36097.878906 147.116714 80818.59375 149.09613 40710.519531 149.132385 494353.21875 151.111908 38928.871094 152.06044 11026.027344 152.07048 1084251.125 153.091064 63856.648438 159.116714 35792.273438 161.13237 53152.628906 163.039062 81334.710938 163.111603 66366.28125 163.147949 401652.8125 167.106491 63420.222656 173.131866 31936.363281 175.148148 54268.632812 177.127014 150050.15625 177.163406 146419.203125 179.108185 17868.183594 181.035934 19477.064453 181.049301 1209119.625 181.122025 154092.921875 187.147919 41780.664062 189.163544 112384.523438 191.142975 49475.332031 191.178741 25457.009766 193.122833 27363.90625 195.137802 285076.0 198.061646 36961.65625 198.075943 2001059.375 199.079224 21975.546875 199.148697 19313.335938 201.162994 23166.533203 203.179398 127634.390625 205.158707 46362.28125 205.195282 23671.421875 209.153305 93283.4375 213.164932 24483.023438 217.194351 117957.53125 219.174896 20503.658203 221.153259 29594.617188 223.169052 32789.484375 227.179382 23318.888672 227.305008 17548.029297 231.174484 43795.695312 231.210419 20011.603516 235.169998 69186.453125 241.195465 24245.732422 249.184402 179115.34375 259.243622 21157.697266 263.199799 112478.601562 277.215881 63806.820312 299.275543 22726.609375 323.273987 54834.878906 341.284271 49067.292969 359.293915 448598.5625 446.66095 20129.912109 471.951019 19648.382812 556.362488 4363349.0 557.364868 87053.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016357551 PEPMASS=556.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO6/c1-19(4-11-30(37)38)24-8-9-25-23-7-6-21-18-22(12-14-32(21,2)26(23)13-15-33(24,25)3)34-27(31(39)40)16-20-5-10-28(35)29(36)17-20/h5,10,17,19,21-27,34-36H,4,6-9,11-16,18H2,1-3H3,(H,37,38)(H,39,40)/t19-,21-,22?,23+,24-,25+,26+,27?,32+,33-/m1/s1 INCHIAUX=QXVSHNTUBNPXND-OZUBSRQJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357551 SCANS=123 53.61842 2427.865723 57.074989 2392.1604 61.81802 16444.900391 65.952461 3273.475098 67.054901 4952.375977 79.615448 2769.434326 81.070549 15678.421875 83.085838 5698.686035 92.551033 15148.415039 93.070396 4323.569824 95.086021 23940.117188 107.085854 10123.449219 109.101418 21328.625 112.517464 2605.825684 121.101334 22876.980469 123.079536 3056.099609 123.117081 11489.164062 133.101212 6831.863281 135.043976 6660.71875 135.11673 28795.791016 139.038651 11351.21875 145.102142 3136.900635 147.116394 7193.820801 149.132431 42379.332031 152.070587 49992.480469 153.091339 4346.79541 163.038803 4083.383789 163.111404 4337.363281 163.14769 23726.027344 165.126907 3289.463623 167.106003 5121.73291 171.936264 2842.955566 177.127258 11192.921875 177.163803 12242.171875 181.049133 61318.609375 181.064316 3678.589844 181.122101 7720.938477 184.447952 2968.571533 187.148254 6890.48584 188.829361 3445.430176 189.163757 9431.530273 191.143219 3683.364502 195.137543 19090.078125 198.056839 3447.283203 198.060638 1978.009521 198.075958 127917.3125 198.094574 5229.931152 200.182526 2887.795654 203.179581 8394.261719 205.158691 4003.64502 209.153625 9285.255859 211.043533 2810.574707 217.194534 3779.416992 227.908463 3235.843994 229.064606 2881.780029 237.185745 3519.171143 245.224396 5410.898438 249.185211 10808.96875 258.118011 2947.408447 263.200958 7406.552734 301.30188 3140.008301 303.232849 3682.231934 341.283569 4694.196777 359.293915 36067.800781 368.143768 3168.667236 556.36261 319003.46875 571.734253 3877.431885 END IONS BEGIN IONS TITLE=CCMSLIB00016357552 PEPMASS=490.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=ADZIDOGZIZJSTJ-VGKSBABWSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357552 SCANS=124 50.392262 2888.04541 50.502949 2606.401611 52.782879 3122.189697 54.4846 8098.54834 54.487499 57970.332031 54.634178 2604.557129 55.055031 2787.840332 61.125992 2693.161377 61.5354 2286.281006 64.397713 2892.313232 67.05484 6728.210938 69.070381 3775.213135 73.548439 2599.139893 79.054588 3319.887207 81.070503 43411.226562 83.085999 21930.945312 85.224716 2745.27002 86.09697 130495.820312 92.549332 10632.294922 92.555649 7299.866699 93.070213 12297.573242 95.079857 3253.659912 95.085938 76211.351562 97.101913 5249.933594 100.451927 2938.272217 101.060318 6815.24707 101.737907 2813.190674 105.070137 4798.265137 107.08593 28842.548828 109.094353 5711.963379 109.10144 69506.273438 111.080841 3574.386719 115.076317 4156.781738 115.435471 2650.361572 119.085823 6079.604492 121.092506 2743.137695 121.09494 1655.987061 121.101189 65825.875 121.109283 4314.083984 123.080582 4218.128906 123.116898 28529.470703 127.075203 5380.708984 132.066254 3041.210205 132.101837 288230.25 133.100967 18399.126953 135.080826 4022.668701 135.116699 124752.6875 137.09584 7929.848633 137.132812 11125.556641 139.075577 3253.39917 141.09082 4535.921387 145.101227 6863.531738 147.116776 19623.613281 149.095795 4852.499512 149.132385 106359.523438 150.605438 3991.836182 151.111588 13826.667969 151.14827 4023.577881 153.091034 13429.849609 159.11644 10482.149414 161.132523 17978.230469 163.111649 10416.693359 163.147827 94684.59375 165.126984 6539.231934 167.106796 18136.996094 173.132599 7740.669434 174.000046 2983.327393 175.147934 16466.357422 177.127258 29686.841797 177.163528 34048.300781 179.107132 4406.211426 181.121994 38234.34375 187.14917 14300.079102 189.163635 31516.074219 189.179474 4394.671387 191.143143 9259.023438 191.179871 8865.920898 193.122345 5208.73877 195.137772 78822.460938 201.163116 5961.717773 203.142532 4159.194336 203.179016 31913.652344 205.158447 11303.142578 207.138245 5909.977539 209.153183 28516.921875 213.163803 8349.668945 215.180023 4086.246582 217.194534 20905.207031 221.153351 9333.310547 223.169464 8932.938477 227.179382 6110.342285 229.196625 3805.387451 231.174576 8305.166992 231.210648 7553.598145 235.169083 17140.779297 237.183441 5021.69043 241.195312 5223.953125 245.188553 6975.812012 245.226761 10286.28418 249.184402 44698.613281 259.2052 7339.892578 263.200531 34822.074219 275.1987 4073.346436 277.216064 13387.757812 289.214478 3126.336426 293.206055 3388.190918 303.232666 4516.604004 323.272797 12374.924805 341.284424 10534.174805 341.328247 3786.339111 359.293762 122642.359375 403.443176 3417.947021 426.869812 3077.208984 444.381195 9127.969727 445.830597 3339.633057 452.967896 3759.38916 458.50061 3927.908447 490.388458 1096317.0 490.536285 9257.219727 491.390991 4093.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016357553 PEPMASS=490.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=ADZIDOGZIZJSTJ-VGKSBABWSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357553 SCANS=125 54.377708 2297.482422 54.487492 25697.744141 57.83543 2361.289062 63.172951 2435.581787 67.054893 4806.441406 80.931023 2685.685547 81.070572 19608.876953 83.086082 8327.192383 86.097023 95288.078125 92.547577 4341.333008 92.55365 15454.478516 93.070427 9907.606445 95.08606 29230.996094 97.996033 2815.433594 101.060204 3816.010986 107.086182 15873.28418 109.101463 32521.060547 119.085762 4161.341797 121.101196 32160.289062 123.1166 14535.560547 127.075333 4261.751465 132.101868 183771.828125 132.116638 3465.126709 133.101303 8995.424805 135.116745 58865.542969 137.096603 3096.610352 137.132645 4757.786133 141.091034 3571.427002 145.101181 4467.240723 147.116928 8751.272461 149.096359 3815.084229 149.132263 48151.246094 149.143127 4783.708496 151.11171 6172.143066 153.091187 4350.105957 159.116745 3252.673584 161.132629 6670.776367 163.11174 6799.184082 163.147888 45253.429688 167.106796 7509.264648 173.131912 3402.544189 175.148102 5882.95459 177.127975 14390.873047 177.163513 17714.527344 181.122879 13401.142578 187.147873 6048.453125 189.163879 12712.125977 191.143143 7088.263672 193.122406 4964.083008 195.137985 36025.449219 201.163788 3792.429688 203.179825 12507.729492 205.158478 5413.001465 209.153412 11263.209961 217.195862 8464.226562 219.173599 5296.496582 219.210693 4475.779785 221.153381 4282.15918 223.168289 4860.558105 235.169678 10389.105469 235.706314 3026.175537 237.184753 2987.206299 238.123886 3773.977539 245.227554 3789.794922 248.671021 2954.645752 249.184464 23378.085938 263.200836 18540.697266 277.215881 5941.798828 303.232086 5421.67627 323.274048 5325.40625 341.285767 5140.952637 359.293579 59904.785156 490.389038 472307.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357554 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-18(2)16-26(28(34)35)31-21-12-14-29(4)20(17-21)7-8-22-24-10-9-23(19(3)6-11-27(32)33)30(24,5)15-13-25(22)29/h18-26,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=ADZIDOGZIZJSTJ-VGKSBABWSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357554 SCANS=126 52.30912 2231.62915 56.92712 10457.50293 56.930222 86038.671875 57.11335 2635.610596 67.054993 5513.972656 70.70816 2904.877686 79.054749 3159.448242 81.070427 33185.035156 83.086052 16677.253906 83.519623 3075.812256 91.05455 5098.553223 92.553047 21204.109375 93.07029 12429.0 95.085999 41099.554688 97.101318 3950.38623 100.311157 3340.14209 101.059952 3405.571045 107.085732 20660.691406 109.101517 49498.570312 115.075783 4433.695801 119.049217 6332.79541 119.085892 7135.163086 121.101257 47763.621094 123.091438 10645.013672 123.11689 14125.022461 127.075729 3855.061768 128.091629 6821.311523 131.085312 3333.331299 133.101105 9916.634766 135.107407 5923.616211 135.116837 64910.621094 137.059631 394130.03125 137.13237 7517.209961 145.034592 2844.250732 147.116943 10970.783203 149.132339 67733.921875 152.071182 4098.754883 153.091354 5266.143066 154.086136 158473.5625 159.11647 5826.849121 161.132294 13091.43457 163.111359 8645.898438 163.147888 61695.746094 165.127472 5643.942383 167.106125 10710.308594 175.148163 8419.046875 177.12735 28365.572266 177.163116 18398.681641 181.121719 20776.851562 187.148315 9537.956055 189.163406 19180.515625 191.142517 4597.128418 191.179001 3631.469482 191.239944 3356.286865 193.122238 3158.643311 195.137741 47949.710938 201.16394 4801.089355 203.180023 20190.808594 205.160278 6638.192383 207.138519 5856.427734 209.153458 12435.31543 217.158661 5686.493164 217.195206 10121.731445 219.175018 3794.545166 219.209061 3536.423828 221.15274 4508.132812 223.168869 3946.311523 231.174072 5928.314453 231.210251 5381.322266 235.169312 11493.841797 241.195145 3613.22876 245.227966 4747.672363 249.183899 20334.083984 259.207581 3177.043701 263.200378 16300.044922 277.215668 8417.366211 303.231934 4306.752441 317.244873 3619.713623 323.274811 4798.253418 335.768097 2977.961914 359.294128 53328.601562 376.321777 10041.701172 397.685059 3085.745361 421.024261 3289.05127 421.697876 3326.17334 454.039856 3626.062988 512.03418 3611.799072 512.124451 4791.72168 512.213074 12312.015625 512.372986 1612705.0 512.528442 8988.467773 513.376282 12771.947266 518.913757 3787.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016357555 PEPMASS=498.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=QSCXBGPCXXQTLP-QSHXWOMUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357555 SCANS=127 51.364601 2540.821533 51.366791 8556.561523 53.368092 11736.383789 55.36911 5648.06543 62.324001 2447.160889 65.624107 2780.295166 72.652687 2511.408691 79.920067 2556.65918 81.07029 7137.94043 83.086037 4926.650879 84.294434 2464.336426 92.547836 4329.428223 92.554123 12677.352539 95.085907 6772.858887 101.458191 2488.979736 107.085602 3279.967285 109.101479 7761.327637 121.101028 8685.554688 123.11689 3190.522949 135.116745 14677.577148 137.131882 4027.005371 138.037964 9077.166992 140.026443 6403.02832 140.037476 178678.421875 144.274948 3143.524414 149.132523 13425.922852 161.132416 6102.94873 163.148285 11780.1875 175.148239 3358.402832 177.126968 4215.848145 177.161331 3463.733887 180.924194 3082.274902 187.148331 5391.067871 189.164017 3303.849854 195.137833 6352.044922 203.180069 5467.211426 213.163162 5328.010254 215.179352 4575.031738 219.183701 2733.277588 227.179138 3243.746582 249.18663 2984.665283 261.602936 2800.979492 314.070435 2633.677734 323.272675 20237.962891 359.294189 7087.943848 394.240723 11529.415039 396.259155 6456.85498 406.697418 3141.542969 462.235962 6195.999023 462.302917 150513.296875 480.312897 215421.46875 490.01535 3230.954102 498.325195 157990.734375 498.397125 6827.441895 END IONS BEGIN IONS TITLE=CCMSLIB00016357556 PEPMASS=498.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=QSCXBGPCXXQTLP-QSHXWOMUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357556 SCANS=128 51.45509 2167.871582 53.368092 22144.632812 54.360001 2126.509521 55.369221 26327.119141 58.065861 2655.603516 64.362892 2650.951904 65.354469 2663.914307 81.07058 16203.164062 83.086143 6422.876953 92.203583 2642.339355 92.547958 5913.270996 92.554314 12188.119141 93.07061 4916.821777 95.086121 32486.363281 107.085876 15088.306641 109.101509 27232.625 117.056953 2780.88501 119.085548 3384.006104 121.101196 30944.404297 123.116852 14559.837891 133.100937 7334.606934 135.116837 43878.046875 137.132477 3704.831055 140.015121 4413.287598 140.037476 830393.6875 147.116821 7863.789062 149.132294 49729.128906 151.111984 4885.640137 161.131912 4081.78418 163.148026 40047.523438 165.126617 3013.163086 167.106552 6637.413574 171.576477 3078.564209 175.147415 5779.78125 177.127258 12096.174805 177.163498 12293.34082 181.122635 9435.763672 187.147568 6937.04541 189.163666 12541.302734 191.143265 3945.979004 195.138031 22495.332031 201.164124 3599.95166 203.179398 9298.717773 205.159012 3834.76416 209.153427 9483.424805 217.195297 8881.681641 219.174286 6387.927734 231.210709 3628.410645 235.169983 4940.77832 249.184509 16971.689453 263.201721 10217.586914 277.215393 4350.375488 323.272583 6978.187988 341.283356 4716.858887 359.293488 36823.96875 462.302765 8135.52832 480.313721 425549.5625 481.31604 3909.537842 498.324188 507129.5625 499.328461 4195.301758 END IONS BEGIN IONS TITLE=CCMSLIB00016357557 PEPMASS=520.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=QSCXBGPCXXQTLP-QSHXWOMUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357557 SCANS=129 54.066109 2878.908203 54.87038 3119.621094 57.81155 5862.07373 59.872822 2434.091309 83.189636 2731.396729 92.550667 12979.056641 93.209084 3026.976074 115.86467 2728.236816 119.991081 2353.032715 125.389877 2571.435791 135.28772 2494.442627 162.008881 2235.095459 162.019302 119471.109375 162.033051 5406.645996 167.141022 2991.978271 332.892273 3252.02002 520.306152 137670.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357558 PEPMASS=515.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO5S/c1-18(5-10-25(29)30)22-8-9-23-21-7-6-19-17-20(28(4)15-16-34(31,32)33)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24H,5-17H2,1-4H3,(H,29,30)(H,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=QSCXBGPCXXQTLP-QSHXWOMUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357558 SCANS=130 51.366741 5733.127441 53.365742 2354.298584 53.36808 8184.99707 55.295879 2240.690674 55.369141 5896.507812 63.77713 2573.114014 72.723373 2286.44458 87.756363 2384.966797 92.552711 13819.554688 94.982498 2637.556396 109.101624 2920.937012 128.345673 3420.796875 135.116608 4311.033203 140.037445 84745.265625 144.081177 3278.483398 149.132187 6613.693359 213.165054 2747.148682 268.796875 3435.337891 323.272766 8078.32959 396.25647 6462.620117 462.30307 94653.640625 480.31369 150123.9375 498.323822 134167.46875 498.39859 5475.20166 END IONS BEGIN IONS TITLE=CCMSLIB00016357559 PEPMASS=520.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1 INCHIAUX=DQZNDNIXLDKQPK-QVNKSRNFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357559 SCANS=131 56.050159 8398.155273 57.814831 5121.880859 57.817959 46210.164062 67.055 7745.593262 69.070618 3802.641113 81.070488 51531.84375 81.126953 2928.706787 83.086014 17437.169922 92.55368 13591.826172 92.805931 2736.961426 93.070412 15762.584961 95.085968 68599.265625 97.101273 4107.397949 97.92086 3556.292236 99.04438 3245.859375 101.059914 5671.029785 102.048424 6436.355957 102.05529 150191.796875 102.060432 1823.626343 105.070442 5476.70459 105.107018 2824.958496 105.170532 3066.355225 107.085922 31046.197266 109.094414 5598.443359 109.101433 74023.273438 116.070847 5133.804199 119.085258 5176.456543 120.065666 24858.847656 121.10128 61538.613281 123.080254 3462.854736 123.11705 31219.335938 127.075256 4832.113281 131.085602 3820.140625 133.100998 20868.111328 135.080841 3970.814453 135.116714 117136.929688 137.095688 5934.611816 137.132172 8079.570801 141.091141 3712.575439 144.065414 61014.113281 145.101242 7763.77002 147.116638 19755.371094 149.096451 5159.749023 149.132385 136397.859375 151.111603 14362.658203 151.148193 10764.78418 153.090576 12193.657227 159.116974 10050.884766 161.132095 16516.90625 162.062057 6792.947754 162.075836 190516.46875 162.090225 4662.156738 163.111786 11842.717773 163.147842 90490.015625 165.127213 4231.956543 167.106064 16714.228516 169.120941 3849.682129 173.132782 9311.088867 175.111862 4029.163818 175.147873 18723.068359 177.127289 33981.957031 177.16362 37764.464844 179.106674 4013.11377 181.122055 37652.929688 185.133011 5256.229492 187.148148 12851.413086 189.126465 4677.195801 189.163467 29717.59375 191.1427 12749.047852 191.179474 6526.506348 193.122528 5834.108398 195.137848 60464.777344 201.163528 7226.068359 203.179077 35840.167969 205.157852 11433.791016 207.138306 5399.155762 209.153137 20889.423828 213.163956 6636.132812 217.159195 6986.754395 217.194519 23804.066406 219.174286 7136.528809 219.210434 5899.719238 221.154449 4797.599609 223.169434 11992.370117 227.178772 4480.432617 231.173889 8622.737305 231.211426 8254.40918 235.168549 22697.025391 237.184128 4561.191895 241.194717 8721.44043 245.188416 7619.071777 245.22612 8663.5 249.184601 43855.222656 259.205231 6026.608887 263.199799 33018.542969 277.216614 15883.546875 303.231873 9988.954102 317.24469 3845.256104 323.273346 16592.623047 341.283173 11759.905273 359.293701 130375.335938 436.344482 3404.161377 460.341614 55399.636719 520.362427 846334.125 521.366333 5701.350586 536.455139 3231.071777 END IONS BEGIN IONS TITLE=CCMSLIB00016357560 PEPMASS=520.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1 INCHIAUX=DQZNDNIXLDKQPK-QVNKSRNFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357560 SCANS=132 51.014359 1950.630127 55.055038 2581.885498 55.54446 2190.114014 56.050308 2949.731445 57.817989 14374.489258 58.544701 2219.486572 61.916729 3483.445557 67.055092 3312.645752 77.278641 2432.282959 77.356667 2566.749023 81.070389 17496.853516 83.086052 3957.20874 84.978271 3041.994385 92.548729 6769.387207 92.554832 5397.509766 93.070129 4982.266113 95.08606 26591.839844 102.055344 84991.507812 107.085693 14545.920898 109.101669 26784.996094 116.070663 3317.112793 120.06546 14237.236328 121.101303 22540.355469 123.117073 12751.40625 133.101349 8052.760742 135.116669 50270.933594 144.065414 35464.199219 145.10112 2846.802734 147.116714 5353.208008 149.132385 53855.507812 151.111588 3998.731689 151.147552 4172.608398 153.091232 4823.905762 159.11644 3404.795166 161.132721 5991.639648 162.075882 96518.523438 163.111832 6984.440918 163.147659 33431.539062 165.126846 3025.430176 167.106827 6405.239258 173.154114 2956.290039 175.148575 5140.480957 177.12706 11874.013672 177.164032 10808.709961 181.122345 13891.733398 189.163101 15916.43457 191.143066 4672.958984 195.137756 28082.460938 201.163666 3534.981201 203.179321 10464.791016 207.137955 3914.54541 209.15361 10522.055664 217.195587 9170.240234 219.174881 4653.902344 227.179062 3357.063965 231.20871 4709.202637 235.16951 6711.48291 245.226929 4375.94873 249.185272 22568.228516 263.200775 15340.661133 299.337524 3033.300537 323.271637 7076.004883 341.283966 4317.354004 359.293732 51005.207031 385.653168 2949.591309 422.382324 3709.315918 460.344788 5420.992188 520.362732 303716.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016357561 PEPMASS=542.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H49NO6/c1-17(6-11-26(33)34)23-9-10-24-22-8-7-20-16-21(31-27(28(35)36)18(2)37-19(3)32)12-14-29(20,4)25(22)13-15-30(23,24)5/h17-18,20-25,27,31H,6-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,18-,20-,21?,22+,23-,24+,25+,27+,29+,30-/m1/s1 INCHIAUX=DQZNDNIXLDKQPK-QVNKSRNFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357561 SCANS=133 58.259041 6545.251953 65.486504 1995.678833 65.85495 2512.719727 80.805023 3105.536621 92.55014 11793.494141 114.293388 3160.415527 136.888504 3010.090576 141.215454 2648.094238 166.04744 7684.888672 359.297424 3286.365479 401.647217 3426.812744 438.332123 11156.987305 480.343994 57644.324219 482.324127 13382.283203 524.334045 156849.90625 542.344299 28607.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016357562 PEPMASS=578.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO8/c1-19(4-9-27(34)35)23-7-8-24-22-6-5-20-18-21(12-15-31(20,2)25(22)13-16-32(23,24)3)33-26(30(39)40)14-17-41-29(38)11-10-28(36)37/h19-26,33H,4-18H2,1-3H3,(H,34,35)(H,36,37)(H,39,40)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1 INCHIAUX=LHKPHZKLDNJZFI-GPEQUDIHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357562 SCANS=134 52.173019 2667.823486 56.204689 2528.961914 64.263077 20883.910156 64.946671 2845.319336 74.060501 3221.395264 79.521912 2705.093506 81.07048 9670.420898 83.086098 3540.89917 85.622948 2785.687012 92.55407 11877.855469 95.085983 15841.424805 102.05529 34606.480469 107.085861 6664.414551 109.101433 17528.722656 119.085747 4184.114746 120.066109 17703.595703 121.101349 13670.323242 121.985138 3218.519531 123.117073 9179.588867 133.101227 6652.654785 134.448441 2785.115479 135.116959 33062.515625 137.132309 3960.348877 147.118881 2777.257568 149.132339 27350.933594 151.111938 3528.14502 153.091125 3376.131836 155.447708 3838.075928 161.131699 3520.342529 163.147934 24517.546875 167.106461 5214.11377 168.181152 3102.650146 170.831284 4010.773682 175.148941 3529.818115 177.12764 8745.094727 177.163681 8096.050293 181.122772 11051.729492 184.600449 3375.043945 187.148758 4326.848633 189.164734 7428.140625 195.137665 17288.480469 202.07132 3604.241699 203.179138 8363.046875 205.159454 4333.881836 209.153748 7023.349609 217.195297 5861.025879 220.081131 77776.039062 223.169235 3502.377197 249.185593 8251.563477 263.200378 8695.046875 303.231506 4585.648438 359.294067 27157.630859 414.330536 3426.203125 450.313904 3975.533936 460.34256 5311.855957 578.368286 393425.6875 579.368103 3880.299316 END IONS BEGIN IONS TITLE=CCMSLIB00016357563 PEPMASS=578.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO8/c1-19(4-9-27(34)35)23-7-8-24-22-6-5-20-18-21(12-15-31(20,2)25(22)13-16-32(23,24)3)33-26(30(39)40)14-17-41-29(38)11-10-28(36)37/h19-26,33H,4-18H2,1-3H3,(H,34,35)(H,36,37)(H,39,40)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1 INCHIAUX=LHKPHZKLDNJZFI-GPEQUDIHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357563 SCANS=135 51.252201 2191.924072 60.177551 2420.973389 64.26017 7441.382812 64.262978 5681.54248 76.536789 2689.467529 81.070587 4494.330078 83.086327 2720.328369 92.547813 5719.26709 92.554031 18844.191406 95.085907 7555.416504 99.044434 2741.488525 101.936836 2507.912109 102.055313 14661.740234 109.101593 7117.845215 120.065788 11547.378906 121.101143 10285.414062 123.116638 3883.471191 133.100739 4095.320557 135.116791 11214.102539 146.254288 2874.558594 149.132248 9139.448242 163.147995 11439.50293 167.106491 4970.094238 177.163528 6241.001465 195.137772 9168.369141 203.178711 3550.319824 208.210892 3227.548584 220.057938 13072.347656 220.081528 43742.148438 298.636017 3056.436768 356.023102 3347.169922 359.29425 14910.239258 506.702362 3239.79248 578.352234 223310.15625 605.285217 3351.165283 END IONS BEGIN IONS TITLE=CCMSLIB00016357564 PEPMASS=480.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO2/c1-22(9-14-30(34)35)27-12-13-28-26-11-10-24-21-25(33-20-17-23-7-5-4-6-8-23)15-18-31(24,2)29(26)16-19-32(27,28)3/h4-8,22,24-29,33H,9-21H2,1-3H3,(H,34,35)/t22-,24-,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MHOMFZADUDKGCQ-DBEHOSKTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357564 SCANS=136 50.403412 9747.318359 53.59589 45670.398438 53.598751 394577.03125 55.055019 10063.844727 57.12336 8733.964844 61.562889 8115.81543 62.457069 9907.970703 67.054848 24288.541016 68.05825 10492.393555 69.070396 11052.94043 81.070572 80197.046875 82.012329 9709.06543 82.073776 48320.480469 83.086037 40797.695312 84.089256 16237.423828 92.547813 21037.542969 92.554153 38483.851562 93.070213 27891.660156 95.08593 120812.382812 96.089157 65459.414062 99.04425 11283.839844 101.060097 10484.594727 105.070229 777328.5625 106.066223 16674.839844 106.073517 488681.5 107.07724 69899.3125 107.08448 60237.691406 108.089119 48027.234375 109.101433 117938.96875 110.104813 77269.171875 120.595612 12010.796875 121.101311 116792.171875 122.096588 773817.75 122.104591 77244.859375 122.862587 10468.047852 123.099983 486828.71875 123.106987 12626.713867 123.116058 53750.152344 124.103249 72420.015625 124.120049 44903.410156 127.075241 23328.076172 132.00032 10760.254883 133.101242 26639.505859 134.104553 26115.994141 135.116806 154508.546875 136.120239 151450.0 137.122757 15856.707031 138.135483 14039.704102 147.116806 30970.712891 148.119797 19101.152344 149.09584 16631.072266 149.132446 133243.28125 150.13591 144698.390625 151.111542 19898.523438 151.13913 24032.099609 152.115906 18410.267578 153.091049 12383.550781 154.093979 18346.285156 160.120087 15332.079102 161.132492 29850.117188 162.135574 34904.082031 163.111755 19293.25 163.148148 80179.40625 164.115555 21972.912109 164.151154 118410.085938 165.15506 22113.658203 167.106476 15003.625977 168.109787 13379.276367 174.135117 10288.456055 176.15152 17780.138672 177.127441 51947.183594 177.163834 28644.119141 178.13092 49392.757812 178.167068 26832.126953 179.170929 11298.848633 181.121948 35724.632812 182.125443 37022.5 183.129166 17293.667969 188.151077 13865.899414 189.163818 37746.644531 190.167282 38150.523438 190.736176 12944.250977 192.147049 13685.1875 195.137833 90256.070312 196.141373 93898.90625 197.144806 29908.857422 203.179367 23035.859375 204.182816 37290.644531 205.184921 12104.873047 206.162262 28475.783203 209.153122 25576.75 210.157608 43776.476562 217.194946 19006.644531 218.164978 12644.759766 218.199417 18289.021484 219.202133 16389.240234 224.172256 14403.27832 236.173416 17587.546875 249.185287 24810.732422 250.188873 53803.289062 251.190247 32511.90625 263.200348 15412.076172 264.204529 37041.710938 265.206543 20410.056641 278.220978 11528.418945 279.220886 17257.435547 325.281189 18594.974609 359.294189 15073.186523 360.297211 78517.101562 361.300232 125602.132812 482.247711 45341.585938 482.389709 7503132.5 482.53595 53343.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016357565 PEPMASS=480.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO2/c1-22(9-14-30(34)35)27-12-13-28-26-11-10-24-21-25(33-20-17-23-7-5-4-6-8-23)15-18-31(24,2)29(26)16-19-32(27,28)3/h4-8,22,24-29,33H,9-21H2,1-3H3,(H,34,35)/t22-,24-,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MHOMFZADUDKGCQ-DBEHOSKTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357565 SCANS=137 53.595871 12606.415039 53.598751 128894.328125 58.75486 3909.51416 67.054749 5304.850586 75.787613 4165.414551 79.054764 7180.865723 81.07048 31969.058594 82.073608 11264.171875 83.086067 15619.631836 92.553993 16790.335938 93.070389 9174.75 94.073502 6110.265625 94.584557 4372.038574 95.086067 44152.398438 96.089211 20035.505859 103.786926 4142.97168 105.063202 10244.063477 105.070213 185834.4375 106.073463 105861.914062 107.07682 23385.164062 107.085678 13650.244141 108.088814 8273.493164 109.101479 42816.734375 110.104622 22310.681641 119.085899 5565.365234 120.594559 5470.70459 121.10144 27805.398438 122.096588 194958.765625 122.104584 20348.613281 123.091904 9574.337891 123.10006 125505.140625 123.108223 4765.999023 123.117073 15306.614258 124.103172 12688.03418 124.120407 12201.933594 133.101532 7034.85791 134.103806 7701.672363 135.116821 55271.398438 136.120056 38344.667969 137.123322 6622.172363 137.132874 4834.454102 145.10051 5312.07373 147.116821 5489.10498 149.132294 44805.738281 150.135788 44550.304688 151.138824 12041.108398 153.091171 6133.207031 161.132324 6458.721191 162.13591 5884.559082 163.111313 6297.714844 163.148239 30458.423828 164.151062 36981.644531 165.154617 11165.891602 168.110107 6261.654785 176.151291 10159.391602 177.127365 13386.924805 177.164352 6680.173828 178.130707 17759.628906 178.167007 14027.953125 179.133255 5285.393555 179.16951 4603.611328 181.122253 12309.885742 182.126099 15505.680664 189.164459 4889.22168 190.166306 10291.083984 192.147568 5023.804199 192.865616 4573.679688 195.137772 22200.408203 196.141235 32840.921875 197.144241 11897.316406 203.180344 6756.303711 204.182785 12477.90918 209.152069 5373.651855 210.157242 6248.265625 211.159027 6694.537598 217.193787 4761.90625 218.197647 7450.89502 235.167923 5213.147949 249.185333 6210.088379 250.188507 20440.181641 251.189804 10364.44043 264.204987 10019.8125 265.206024 5404.252441 278.219604 7314.766602 360.296509 23457.457031 361.300232 41479.183594 482.244232 20112.923828 482.389648 2522728.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357566 PEPMASS=535.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=VBZKPYODEYOBFM-JQCQZCKOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357566 SCANS=138 59.487499 48644.191406 63.59206 2477.375977 65.657578 2693.519775 67.67128 2854.17627 70.06575 15498.685547 81.070297 12587.526367 83.085709 3078.487793 92.550308 14715.245117 93.070412 6032.931641 93.210297 3082.562988 95.085999 18760.857422 99.475677 3082.178955 107.085632 9653.916016 109.101242 10214.367188 121.101151 14908.90918 123.116867 8248.069336 132.080795 5610.167969 133.101105 6902.213379 134.05954 9523.245117 135.116821 40677.804688 138.155945 2775.855225 139.544647 3347.4021 147.116119 12087.046875 148.075546 14030.009766 149.132431 25629.439453 151.11171 3629.644775 153.090576 3902.023193 153.564941 3600.830322 159.116776 4291.855957 160.0755 1059141.375 160.101944 4454.003418 161.132416 30761.929688 163.111816 7342.290527 163.14772 20940.140625 167.106506 5628.144531 175.147842 11372.56543 177.102112 22750.269531 177.127045 9786.642578 177.163162 7555.45459 181.121704 9120.916016 187.14827 5075.85498 189.164017 9129.974609 195.137207 22618.771484 201.163239 7195.809082 203.178879 7715.222656 207.137817 6191.252441 209.153336 6052.419434 215.179474 3838.143311 217.193527 5251.994141 221.152039 5339.04541 235.169312 6267.532227 249.184708 10793.856445 263.200775 5975.98584 275.20105 6108.55957 341.283081 4745.854004 357.278625 33648.015625 359.294434 25294.134766 388.320343 451436.71875 518.354431 4832.174316 534.2724 3440.140869 535.388916 869682.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357567 PEPMASS=535.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O3/c1-21(4-11-32(38)39)28-8-9-29-26-7-5-23-18-24(12-15-33(23,2)30(26)13-16-34(28,29)3)35-17-14-22-20-36-31-10-6-25(37)19-27(22)31/h6,10,19-21,23-24,26,28-30,35-37H,4-5,7-9,11-18H2,1-3H3,(H,38,39)/t21-,23-,24?,26+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=VBZKPYODEYOBFM-JQCQZCKOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357567 SCANS=139 59.487492 21370.525391 77.53566 2524.551758 81.070374 4886.217773 81.077759 2504.792236 86.664436 3358.215576 92.549789 9984.723633 95.086067 6901.041992 96.455162 2834.375488 109.101341 6397.987793 121.101288 7071.942383 125.251198 2596.065186 133.71521 3043.544678 134.059692 4731.993164 135.116364 12064.458984 135.511948 2919.914307 147.116333 3284.800049 148.075912 4217.766113 149.132477 14509.203125 160.07547 454914.46875 162.878922 2863.473389 163.147659 10247.152344 177.102417 5631.300781 177.127945 4275.788574 177.16333 6810.074219 179.041977 2683.71582 181.121658 4204.001465 195.138077 13218.864258 203.180191 4268.020996 249.185028 7491.570312 263.200256 6078.03125 323.272766 5344.384766 359.293854 25988.142578 388.320557 154878.140625 388.372894 4902.379395 459.598083 3664.254883 486.851959 3028.057861 535.388611 396974.65625 535.472656 6745.971191 536.391907 8785.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016357568 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=WKIJTANGKNJUAA-ZUYASDFJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357568 SCANS=140 50.35759 2308.838623 51.810749 17775.708984 53.811958 14739.456055 60.10323 2138.704102 81.070503 17373.228516 83.085953 4134.01709 91.175301 2476.546387 91.736107 3108.628418 92.547897 5461.746094 92.554138 10634.370117 93.07032 4166.076172 95.08596 15379.394531 105.070534 3724.119629 107.085876 14143.289062 108.01165 5434.587402 109.101509 22453.021484 115.625519 2739.224609 119.085869 4269.474609 121.101112 17600.982422 123.117058 6726.676758 126.022018 174868.453125 126.030319 3397.845215 132.33696 2866.037598 133.101044 4728.640625 135.116745 28435.003906 137.132492 4651.963379 147.116699 13101.327148 149.132446 42186.890625 151.110703 3666.148682 159.116837 5919.281738 161.132462 9134.833008 163.147781 23197.851562 173.132446 4553.665527 175.147766 7108.411621 177.126602 8409.979492 177.163391 10389.089844 181.122055 5573.437012 187.147736 11539.859375 189.164093 13591.516602 195.137512 13960.325195 199.148376 3614.518555 201.164383 5646.927246 203.179535 19860.197266 205.158386 5524.981445 209.15303 6540.194336 213.163895 10724.225586 215.178741 4202.678223 217.195297 6084.470703 221.153 3656.0271 227.17836 4614.305176 229.194992 3131.996826 235.169693 4851.88916 241.19455 5682.979492 249.185043 12742.064453 257.227142 4451.19873 263.200775 9461.34375 281.228424 3672.761963 303.235107 3151.087402 323.272247 37035.988281 330.366699 3220.808838 341.283173 8107.677246 359.294434 26067.658203 382.24118 5653.111328 410.275055 3647.95874 448.28772 123803.96875 466.298126 328426.875 484.308533 305771.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016357569 PEPMASS=484.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=WKIJTANGKNJUAA-ZUYASDFJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357569 SCANS=141 51.810631 4881.63623 53.8092 6562.716797 53.812752 38250.878906 66.833199 2455.0896 67.054787 5349.263672 79.055 3274.132812 81.070473 28748.726562 83.086227 14336.449219 86.188797 2774.814209 92.552322 16709.841797 93.070328 8224.300781 93.349983 2688.650391 95.080383 4611.913574 95.085922 39611.148438 97.101059 3457.495117 105.070534 5004.220215 107.08564 18973.244141 108.011658 9114.347656 109.005478 22902.828125 109.101486 40834.238281 109.108353 5086.072754 119.085548 4491.528809 121.10125 42069.964844 123.116989 19859.462891 126.021927 400134.53125 126.031532 404508.1875 127.075569 5345.160156 133.100998 11366.039062 135.11676 63758.964844 137.13208 9204.739258 147.116837 13417.890625 149.132401 76046.4375 151.111511 11130.041992 153.090637 7552.033691 158.238739 3195.969238 159.116959 7005.775879 161.132492 10699.233398 163.111694 5830.253906 163.148071 57797.410156 165.091003 2669.697754 167.106674 8501.152344 174.919632 3449.041748 175.148041 9460.140625 177.127029 24792.804688 177.163055 22368.523438 181.121994 19411.980469 187.148056 8208.499023 189.1633 19035.351562 191.143036 8471.730469 191.180252 4948.689941 193.121719 3859.570801 195.137924 43242.574219 201.16272 3538.686279 203.179382 21811.972656 205.158035 8813.057617 207.137177 3617.014404 209.152878 14275.146484 213.163681 7260.82666 217.194855 14022.397461 219.210709 6305.64209 221.154449 5236.688477 223.16861 6720.374512 227.179382 5136.387207 231.173752 3358.400635 231.210632 5902.726562 235.168747 10753.788086 241.194901 6746.647949 245.190109 4050.851074 245.226959 8012.623535 249.18396 28257.730469 263.200836 18270.246094 268.281128 3388.060303 277.215363 8609.369141 277.548248 3465.281494 291.876373 3561.280518 298.823486 3654.987061 323.272339 12773.060547 341.283966 8575.107422 359.294067 91104.539062 406.246094 3214.884521 466.299042 128811.539062 484.31424 1118506.375 484.437134 3377.213135 484.455994 5345.44873 485.321655 5471.07959 502.093109 3560.856689 END IONS BEGIN IONS TITLE=CCMSLIB00016357570 PEPMASS=519.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O2/c1-22(8-13-32(37)38)28-11-12-29-27-10-9-24-20-25(14-17-33(24,2)30(27)15-18-34(28,29)3)35-19-16-23-21-36-31-7-5-4-6-26(23)31/h4-7,21-22,24-25,27-30,35-36H,8-20H2,1-3H3,(H,37,38)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=ZEWHVPKJDBWYJK-UHNFSXCDSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357570 SCANS=142 50.321468 68828.796875 56.224731 79790.671875 57.678879 69577.835938 57.707211 238602.390625 57.710281 2277281.0 67.05529 92181.726562 70.065819 666912.9375 81.070396 579662.625 83.08577 130993.804688 92.550369 353683.1875 93.070343 112015.914062 93.802567 91270.898438 95.086029 568980.75 107.085716 284856.40625 109.101608 541034.375 112.111809 97418.8125 118.065086 237273.203125 119.085899 119048.3125 121.10128 670458.625 123.116837 147039.0625 132.080902 229354.953125 133.100983 199831.53125 135.116776 1481591.125 144.05748 160805.46875 144.080612 26091010.0 144.110962 128152.625 147.116562 282749.78125 149.132172 831342.375 151.111603 100730.914062 159.116089 124648.007812 161.10701 938875.9375 161.132294 975660.6875 163.147766 696328.4375 167.106369 205670.578125 173.95018 108005.695312 175.147873 443969.625 177.126801 358687.375 177.163757 326899.0625 178.57637 96301.078125 181.121521 403136.65625 187.148636 156688.921875 189.163773 337079.0625 193.122543 114628.59375 195.137497 839326.8125 201.163239 246034.21875 203.179214 378768.0625 207.138153 148897.453125 209.153778 246712.609375 215.178665 150471.375 217.19519 160817.859375 221.153168 138529.84375 223.167953 166772.359375 223.25592 87048.6875 229.195541 89373.054688 235.169708 213981.515625 247.16803 120241.65625 249.18454 407228.21875 263.200806 273257.78125 275.201263 216762.609375 279.742584 106727.953125 357.278198 1392126.375 357.93515 94012.625 359.293976 866103.0625 376.319916 175661.671875 388.21701 162383.25 388.320251 21524236.0 389.322815 151256.65625 394.00116 99806.34375 471.348999 94995.75 502.364868 179601.984375 514.843628 108855.179688 519.393799 41817096.0 519.553772 313709.0625 520.395752 189475.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016357571 PEPMASS=519.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O2/c1-22(8-13-32(37)38)28-11-12-29-27-10-9-24-20-25(14-17-33(24,2)30(27)15-18-34(28,29)3)35-19-16-23-21-36-31-7-5-4-6-26(23)31/h4-7,21-22,24-25,27-30,35-36H,8-20H2,1-3H3,(H,37,38)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=ZEWHVPKJDBWYJK-UHNFSXCDSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357571 SCANS=143 57.707211 98522.140625 57.7103 974566.0 66.73378 22948.978516 73.440353 26645.443359 81.070518 221164.171875 83.086014 106653.203125 92.551849 213575.890625 93.070221 52847.65625 95.085968 374019.34375 97.101532 30175.886719 98.034409 31024.046875 101.060043 64299.585938 103.182152 26183.414062 105.070023 40000.90625 105.231827 25839.375 107.085823 142808.015625 109.101479 339539.4375 118.065269 146937.53125 121.101189 350575.53125 123.116997 166149.53125 131.084991 39812.089844 132.080475 312641.59375 133.100891 75159.109375 135.116699 609705.8125 136.06572 27168.767578 137.132019 110045.335938 141.091019 35693.816406 144.035049 37338.816406 144.057175 117284.40625 144.080643 15934490.0 144.099319 84441.570312 144.104172 123011.359375 144.117645 35521.058594 147.116547 119939.140625 149.132278 840117.25 149.144485 39611.75 151.111755 116485.132812 151.148438 46610.722656 153.09137 82015.882812 155.10788 40685.449219 159.117065 64588.753906 161.106888 230581.359375 161.13205 93750.710938 163.111404 82430.289062 163.135834 22834.408203 163.147781 711749.625 165.126633 45486.242188 167.106476 98097.101562 175.147949 92504.632812 177.127197 165714.1875 177.163162 264227.09375 181.122208 245676.0 187.147751 86525.140625 189.163788 214719.515625 191.142883 58619.78125 191.179871 68055.203125 193.12117 32424.083984 195.137756 611881.625 201.163834 56562.707031 203.179321 262979.4375 205.15863 92162.84375 207.137253 42112.695312 209.153305 244063.4375 213.162537 41523.992188 217.158447 40795.292969 217.194992 153197.53125 219.173996 51494.585938 219.211044 57269.554688 221.154099 67276.828125 223.169403 94894.296875 227.178009 76040.414062 231.173889 53542.957031 231.210312 62774.066406 235.169037 117052.34375 237.184113 37276.699219 245.226013 91694.3125 249.184692 409678.9375 259.205963 79915.554688 263.200195 230007.8125 277.215393 142633.5 289.214417 57712.808594 303.232056 47952.859375 323.273376 118476.414062 341.284912 160466.5625 357.27771 82025.367188 359.293793 1370437.0 359.339294 46850.371094 359.510162 34109.523438 376.319611 107714.273438 388.2164 85450.875 388.320312 10079809.0 389.32428 66956.929688 502.363312 172040.5625 519.231262 120077.84375 519.393799 18070596.0 519.553284 140724.125 519.644897 36340.304688 520.396973 123873.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016357572 PEPMASS=496.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MEXMMWAMWUPHSV-ADHYNHGVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357572 SCANS=144 51.762402 3176.831055 55.055111 5393.185547 55.147812 57494.230469 55.152821 18425.21875 57.310059 3465.969727 60.653702 3322.719238 61.760941 3654.541504 67.054604 14050.669922 69.070137 5716.924805 79.054848 6370.591797 81.070511 86865.085938 81.451073 3507.265381 82.073479 18169.341797 82.532753 4210.251465 83.086143 33081.9375 84.088913 7973.249512 85.065201 6100.543457 90.032806 4219.606934 90.037727 57684.132812 91.040932 7117.612305 91.054817 5881.916016 92.028587 3882.031982 92.033447 50982.980469 92.548576 13450.524414 92.554817 8886.728516 93.070343 27008.099609 94.035072 3860.391846 95.086021 124609.140625 95.202652 3727.592041 96.089287 33131.578125 97.065308 5457.454102 97.101303 8274.901367 98.052582 4027.575439 99.044113 6497.807129 101.059677 11118.225586 105.069946 8818.173828 106.073479 4430.599121 107.079247 4886.331055 107.085854 60717.335938 108.088753 12806.173828 109.101433 111361.195312 109.554779 4023.361816 110.104927 27614.636719 115.075279 11063.550781 118.032303 20687.970703 119.036057 4651.07666 119.084976 16142.379883 120.028053 33769.382812 121.06485 91736.46875 121.101288 111480.59375 122.104172 17204.091797 123.108101 4805.717773 123.116798 54459.773438 124.119507 15657.936523 127.075073 9913.521484 133.101135 30301.648438 134.104034 6422.92627 135.07988 12643.368164 135.116821 189760.859375 136.042603 152486.09375 136.12001 56027.898438 137.046341 45419.3125 137.095337 11505.854492 137.123749 9001.626953 137.131882 27705.230469 138.038101 176485.890625 138.04689 13972.107422 138.091034 28630.34375 139.074799 7703.65332 141.090393 6695.285156 145.100815 10931.104492 147.116837 31245.142578 148.119965 11744.330078 149.095551 10015.525391 149.132431 203905.984375 150.09935 6014.726074 150.13562 60914.523438 151.110825 13823.550781 151.138672 16876.722656 152.113907 7583.695801 153.090057 18121.914062 154.093613 5603.294434 155.095383 4846.817871 155.106827 5522.80127 159.116241 9962.291992 160.11937 7223.685059 161.132263 22445.427734 162.134781 6143.077637 163.111816 20407.435547 163.14801 154990.78125 164.151306 51331.0625 165.127274 7955.93457 165.154114 16974.554688 167.106461 27592.039062 168.110229 6111.368164 173.131836 7744.250977 175.148529 24111.658203 176.150909 9374.197266 177.127548 51354.921875 177.163742 59073.78125 178.130966 23160.384766 178.166428 16587.542969 179.106659 9938.416992 179.169647 8739.584961 181.122162 55933.234375 182.124969 16965.011719 183.128021 7469.185547 187.147049 18831.955078 188.151306 14124.887695 189.163727 39559.3125 190.166321 17317.226562 191.141724 13989.423828 191.178635 8330.764648 193.121582 11611.680664 195.121033 7352.688477 195.137802 115129.34375 196.141495 38953.671875 197.1427 19246.638672 199.146271 6035.925781 201.163177 6993.966797 203.179535 49459.609375 204.182465 24388.632812 205.157486 14016.263672 205.185287 8664.079102 206.161667 5778.303711 207.137512 12491.369141 209.153549 32029.667969 210.155762 13687.46582 211.15947 5818.885254 213.162582 8447.285156 217.158081 5374.266113 217.195084 34129.597656 218.197433 12721.681641 219.209518 5000.897949 221.152985 12273.710938 223.168121 17042.009766 224.171066 5073.726562 227.178482 10029.145508 231.174271 6527.59375 231.208481 13795.533203 232.212631 5281.897461 235.169022 25730.847656 236.171326 12211.975586 237.180008 6520.914062 241.194168 8712.640625 242.198669 6573.637207 245.187714 8742.941406 245.224884 13953.994141 249.184555 69949.625 250.186142 17904.294922 251.190491 18698.248047 259.205048 7943.197754 263.200104 48606.546875 264.203217 20241.554688 265.205048 18348.263672 277.215088 20676.355469 278.21701 9032.464844 279.222198 9733.90918 289.214752 5049.086914 303.22995 5224.482422 309.422821 4367.095215 317.24527 8109.176758 323.272766 21516.480469 324.275604 7971.638184 325.277374 12317.566406 341.282318 11488.001953 343.290222 9876.644531 359.29364 154030.046875 360.296814 42016.960938 361.300598 115782.546875 376.318695 5202.404785 387.30838 4667.818848 450.322876 7114.277832 496.326447 1685301.375 496.519318 9720.635742 END IONS BEGIN IONS TITLE=CCMSLIB00016357573 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MEXMMWAMWUPHSV-ADHYNHGVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357573 SCANS=145 55.152821 5153.581055 72.305649 2868.299805 73.411636 2345.540771 74.059029 2213.654785 81.070358 6274.880371 81.372932 2442.757324 83.590584 2613.78125 92.550056 15019.844727 92.556381 4535.706055 95.086273 4498.589355 105.070099 14243.871094 107.085716 3680.35791 109.101257 4273.746582 121.101318 3771.027588 135.116791 13322.796875 138.091187 26908.080078 149.132446 12284.230469 163.147278 5627.338379 177.164337 3846.491455 195.138443 6776.125977 207.1064 3995.490234 217.194565 2952.871094 291.484741 2669.769531 303.228973 2976.353027 359.294678 9949.619141 410.240387 2999.563721 496.378418 101374.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016357574 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MEXMMWAMWUPHSV-ADHYNHGVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357574 SCANS=146 53.065319 13645.858398 53.583542 15674.701172 55.055199 19373.375 55.261532 75533.023438 55.264511 631248.125 60.521591 16985.789062 63.271111 16354.46582 67.054909 29429.910156 77.480217 20762.447266 81.07045 195198.9375 82.073776 57987.042969 83.086067 96302.773438 92.552727 107504.171875 93.070358 76500.65625 94.073822 21380.896484 95.085983 256674.140625 96.089272 68798.164062 107.085709 106942.625 108.089333 34293.007812 108.219673 21103.183594 109.101471 309279.09375 110.104942 95039.46875 115.07531 20554.0625 121.064911 2834812.0 121.101212 208685.796875 122.068207 957630.75 122.104591 83615.992188 123.116783 108451.90625 124.120613 56184.449219 127.075279 28796.564453 129.607941 21468.605469 133.100998 50611.457031 135.080292 29417.474609 135.11676 386025.90625 136.120224 148940.03125 137.132797 41960.0 138.091141 996913.8125 138.10173 43915.359375 138.135559 23272.103516 139.094757 309053.25 147.117233 47507.171875 148.119904 40629.59375 149.095062 23257.492188 149.132324 388650.46875 150.135696 185627.375 151.112717 28024.5 151.14856 28976.695312 152.115143 28295.927734 159.117035 37893.773438 160.120758 26166.962891 161.132599 68105.890625 162.136551 31101.050781 163.111877 38044.148438 163.147903 283232.96875 164.151871 142897.171875 165.127274 19671.0625 167.106476 74364.195312 174.135513 23764.552734 175.148392 42023.722656 176.150574 31298.875 177.127365 115668.773438 177.163925 85966.476562 178.131012 75642.085938 178.167206 54118.460938 181.122086 109736.039062 182.126053 39386.597656 187.1483 27005.205078 189.164108 78351.46875 190.166733 52125.863281 191.143982 24870.154297 192.145523 35480.472656 195.137711 214156.75 196.141586 152625.09375 203.141876 22853.826172 203.179306 62066.085938 204.18277 64047.4375 205.159225 27496.007812 209.153809 62453.121094 210.157394 43188.238281 214.167633 31153.621094 217.195679 70872.507812 218.162918 24123.310547 228.183838 23176.582031 231.175629 25200.625 235.169067 39804.9375 246.229691 29243.537109 249.186111 72410.257812 250.188736 71951.265625 263.201538 86517.765625 264.204102 60343.804688 277.217407 44172.613281 278.220337 51876.738281 319.511597 25791.478516 324.277649 33298.324219 342.286438 22928.175781 359.295013 95645.546875 360.297546 325811.28125 382.638702 25555.919922 497.188446 32718.373047 497.232269 81745.523438 497.381256 12123144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357575 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(4-13-30(35)36)27-11-12-28-26-10-7-23-20-24(33-19-16-22-5-8-25(34)9-6-22)14-17-31(23,2)29(26)15-18-32(27,28)3/h5-6,8-9,21,23-24,26-29,33-34H,4,7,10-20H2,1-3H3,(H,35,36)/t21-,23-,24?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=MEXMMWAMWUPHSV-ADHYNHGVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch2_P7_B2.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357575 SCANS=147 53.560669 2347.897461 55.153 18154.335938 55.533051 2320.568115 59.53281 2397.986816 60.808399 2388.54541 67.055 2590.408447 73.929237 2374.538086 81.070671 14742.227539 83.086304 4284.75 83.091164 2894.724121 83.788193 2311.772705 91.05468 3035.881104 92.551247 14347.023438 93.070236 7126.613281 95.086037 28550.175781 105.070183 96987.28125 107.085869 12211.274414 109.10144 19662.59375 111.837608 2782.166748 115.075867 3321.083984 120.081032 9020.020508 121.101463 22114.216797 123.116592 10779.234375 133.100723 3459.482666 135.116791 38694.570312 137.132416 5067.412109 138.091202 176925.4375 145.100739 3208.965576 147.116684 5670.854004 149.132568 40730.347656 151.111389 3080.414062 153.090958 3861.407227 161.132431 4852.97998 163.148026 30543.919922 167.106445 6061.482422 175.147995 3813.244141 177.127182 7306.519043 177.164047 11919.454102 181.122116 11411.361328 187.148758 4983.849609 189.164459 8223.536133 195.137512 25144.251953 203.179886 15787.959961 205.159027 5645.574219 209.153793 8598.044922 217.195068 7049.536133 219.175064 3376.681152 231.174164 3953.099854 231.209839 3427.650146 235.168289 6789.796387 249.185608 21134.992188 263.2005 12313.325195 277.217804 4407.258301 323.273438 4096.019043 341.285065 5183.090332 345.655701 3146.023682 359.293762 58207.039062 496.378021 355389.9375 496.997528 3117.0271 END IONS BEGIN IONS TITLE=CCMSLIB00016357576 PEPMASS=577.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O7/c1-19(7-12-27(35)33-18-29(38)39)23-10-11-24-22-9-8-20-17-21(34-26(30(40)41)5-4-6-28(36)37)13-15-31(20,2)25(22)14-16-32(23,24)3/h19-26,34H,4-18H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=SVYDANOCKWOZKR-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357576 SCANS=148 55.018631 29157.693359 55.054951 53580.484375 64.150078 21594.175781 64.153664 205140.34375 66.935837 19940.271484 67.055099 128628.351562 69.070534 53860.660156 70.065697 43367.675781 71.77282 15529.24707 75.014214 18239.441406 76.039963 438060.875 79.054947 95843.484375 81.066116 25128.539062 81.07048 334471.625 83.085907 106451.671875 85.065262 31675.302734 86.096573 19430.261719 91.054459 68472.648438 92.547691 43491.710938 92.554047 77022.65625 93.070297 287924.6875 95.085953 473398.1875 95.091377 11031.678711 97.101334 29816.167969 98.060417 1076206.625 98.066833 49021.527344 100.34568 20697.964844 105.070282 211901.359375 107.0858 486167.53125 109.101517 374547.59375 111.080772 32210.369141 112.075661 49025.332031 116.062737 36112.5625 116.070763 682290.625 117.06958 22910.357422 119.085503 231102.71875 121.101212 516742.53125 121.108093 13950.070312 123.080399 52040.933594 123.116798 131354.328125 124.2873 21296.568359 125.096001 47277.0 126.091248 26293.947266 128.106857 20425.117188 131.085709 161790.59375 133.101059 379362.9375 134.350479 17904.689453 135.080307 44330.925781 135.11673 560041.25 137.095947 69612.195312 137.132111 24759.818359 138.090637 30945.099609 143.085434 57610.375 144.05397 44094.304688 144.065445 1025749.375 144.075073 15089.832031 144.077621 29935.365234 145.101013 259683.046875 145.133133 21928.527344 147.116684 386264.40625 148.459259 18410.197266 149.095871 71955.289062 149.120911 32963.574219 149.132294 436995.1875 151.111267 103065.984375 151.148682 22858.880859 152.107132 20123.376953 157.101013 80523.890625 158.080811 240098.25 159.116653 339369.25 161.132248 322684.40625 162.075851 2313104.75 163.112167 146353.84375 163.147858 335545.9375 165.127518 91391.453125 166.213715 23715.787109 171.116486 124303.671875 172.096115 70600.789062 173.132416 237722.046875 175.147919 175742.03125 177.112625 34159.980469 177.127197 433427.21875 177.163559 156633.765625 179.143311 30221.513672 184.096466 43525.835938 185.13208 103358.757812 187.147919 209799.984375 189.127274 23490.65625 189.163635 181002.765625 191.143066 185367.75 191.179703 25287.625 198.112808 21629.394531 199.14798 142901.328125 200.127914 25696.142578 201.163269 155062.875 203.143127 21606.378906 203.17955 143007.53125 205.157745 90606.960938 210.112213 30398.5625 212.12796 31506.447266 213.163406 214969.890625 215.179138 108196.53125 217.159592 45203.304688 217.194946 106126.96875 219.174637 58446.164062 224.127136 25335.693359 226.143387 62358.015625 227.17926 178305.609375 229.194946 76980.757812 231.17482 89110.109375 231.210464 45778.011719 233.190979 23415.357422 238.144302 36298.074219 240.158981 64395.480469 241.194763 126777.921875 243.209702 37407.121094 245.18956 68763.179688 245.227219 24583.095703 252.158585 95300.046875 253.195251 24227.371094 254.175201 53353.277344 257.223328 21409.271484 259.206482 33709.304688 266.174286 51222.902344 267.211273 55329.03125 268.190033 24823.09375 280.190674 51658.765625 294.206757 32009.498047 297.256561 25326.507812 299.272064 29379.376953 306.205658 31898.919922 320.222626 44016.414062 323.272827 673022.9375 334.235413 35794.691406 341.283081 636015.0625 416.315308 623379.6875 416.358307 13270.291992 531.375122 23126.931641 559.434204 25682.216797 577.382507 3744395.25 578.385559 113056.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016357577 PEPMASS=577.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O7/c1-19(7-12-27(35)33-18-29(38)39)23-10-11-24-22-9-8-20-17-21(34-26(30(40)41)5-4-6-28(36)37)13-15-31(20,2)25(22)14-16-32(23,24)3/h19-26,34H,4-18H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=SVYDANOCKWOZKR-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357577 SCANS=149 53.51759 6442.543945 55.05505 14407.594727 61.270309 6018.086426 61.99152 6329.258301 64.150337 13227.15332 64.153763 46643.457031 67.055023 17966.849609 69.070671 11447.629883 74.097137 17199.212891 76.039993 93511.9375 79.054703 22432.050781 81.07048 64577.714844 82.065758 6919.092773 83.086082 16437.697266 85.06543 10882.429688 88.039871 6971.380371 88.3927 6980.064941 91.054733 11599.282227 92.550362 67915.132812 92.556534 10385.805664 93.070236 54163.824219 95.08593 84492.46875 98.060493 108368.59375 98.096817 21520.845703 100.076149 10024.191406 102.055092 9333.198242 105.070099 39740.667969 107.085854 85681.375 109.101341 67163.054688 112.076233 7749.989746 116.070732 50293.582031 119.08577 45884.507812 121.101227 95551.25 121.84449 7261.932129 123.080147 9940.97168 123.117157 28487.517578 125.095932 7473.977539 126.091812 20262.021484 128.070999 11966.430664 131.085663 26754.365234 133.101166 72243.171875 135.116776 131135.015625 143.073639 11359.703125 144.065704 130801.710938 144.080505 25836.175781 144.102219 25762.658203 145.101089 45460.449219 146.06015 16681.40625 147.116516 71719.0 149.095856 9405.410156 149.132629 84450.46875 151.111969 17754.230469 156.08107 11474.550781 156.137726 12030.594727 157.100723 17565.660156 158.08136 32547.068359 159.116745 73151.078125 161.132294 59730.992188 162.075821 254546.546875 163.111252 40302.636719 163.148041 44846.757812 171.11734 14364.194336 172.097046 10865.751953 173.132355 41543.964844 175.111649 9843.488281 175.148209 24434.03125 177.127243 73696.75 177.164291 19350.783203 185.132385 23048.25 187.147964 38714.046875 189.163681 35326.339844 191.143173 30348.099609 194.267242 6812.602051 199.148499 17915.248047 201.164124 22040.890625 203.180267 26325.974609 204.066483 8950.142578 205.159042 15196.294922 213.163071 40773.167969 215.179779 23030.402344 217.195663 17483.009766 219.174255 9639.719727 227.179276 28375.054688 229.19458 10465.461914 231.174576 15369.762695 231.210678 9316.485352 238.144363 10320.873047 240.160751 12698.475586 241.195709 25825.796875 245.189941 18214.035156 252.159149 15413.602539 323.273132 86926.15625 334.237061 8175.40625 341.282776 61497.160156 414.371918 11606.90918 415.375885 37502.488281 416.31546 46677.558594 437.37677 10871.155273 502.335785 10026.311523 531.37085 11856.058594 559.340698 38573.476562 577.383484 905167.0625 577.476807 77037.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016357578 PEPMASS=583.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C35H54N2O5/c1-22(5-12-32(39)37-21-33(40)41)27-9-10-28-26-8-7-24-20-25(13-16-34(24,2)29(26)14-17-35(27,28)3)36-18-15-23-6-11-30(38)31(19-23)42-4/h6,11,19,22,24-29,36,38H,5,7-10,12-18,20-21H2,1-4H3,(H,37,39)(H,40,41)/t22-,24-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=YHEAXNYMXJIYRT-ZMMQGROXSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357578 SCANS=150 55.054981 264450.8125 55.985401 111621.367188 63.73698 121488.71875 64.819527 301757.6875 64.823181 2047741.75 65.039436 133644.296875 67.05481 550307.375 73.262108 116142.304688 76.039993 1667920.875 79.054764 410379.84375 81.066849 142183.84375 81.070518 1429265.625 83.085953 425611.1875 85.064957 136168.890625 91.054764 2244750.0 92.547531 226453.421875 92.553833 676640.375 93.070351 1094968.625 93.56324 126197.96875 95.04985 687331.4375 95.085892 1775031.625 105.070221 750331.3125 107.079041 198875.0 107.085823 1904383.625 108.470734 125259.257812 109.064728 197202.265625 109.101433 1540373.625 113.032806 130556.71875 119.049187 3052617.75 119.085693 831880.75 121.101288 2064455.0 123.080406 381709.6875 123.116913 386110.125 129.069885 183771.546875 131.059937 120726.640625 131.085373 567294.0625 133.101227 1366941.0 135.116745 2186461.75 136.051407 358535.21875 137.060013 244805.5 137.13269 141546.9375 138.091156 196535.78125 143.085831 202127.546875 145.100998 1084208.75 145.849716 135317.890625 147.116638 1420189.875 149.095871 277751.125 149.132355 1528899.25 151.075211 32185766.0 151.111145 408828.90625 152.078735 132237.40625 157.101303 426400.25 158.080978 712091.3125 159.116577 1585634.375 160.321884 121165.671875 161.13237 985643.1875 163.11142 789255.75 163.147766 1166750.125 164.723083 124104.742188 165.127533 253372.9375 168.086914 167682.40625 168.089279 86696.96875 168.101593 4302984.5 171.11705 277933.46875 172.096649 238250.234375 173.13205 604750.5625 174.86937 136368.53125 175.11113 121110.921875 175.148453 576687.125 177.12709 1936223.875 177.163574 493016.9375 179.142853 196083.859375 185.132568 246602.46875 186.112228 176162.796875 187.147919 538288.5625 189.163773 743169.5 191.142487 742939.625 199.148331 367244.0 201.162643 657479.5625 203.14183 211095.890625 203.178818 627511.25 205.158432 343175.96875 213.162842 762560.875 215.179794 513184.5 217.194778 299913.96875 219.174911 254177.203125 226.144348 205120.109375 227.178604 679666.375 231.174042 601468.6875 233.190903 209897.75 240.159042 175965.625 241.194687 492708.09375 243.210175 147583.765625 245.1875 267482.4375 252.158936 384728.25 259.208496 185059.484375 280.18988 141266.15625 323.272614 1430726.75 341.283386 1613260.375 416.315094 1143272.625 418.635956 138662.609375 447.267975 170996.625 583.409607 37106348.0 583.599976 244086.109375 584.411377 1279639.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357579 PEPMASS=583.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C35H54N2O5/c1-22(5-12-32(39)37-21-33(40)41)27-9-10-28-26-8-7-24-20-25(13-16-34(24,2)29(26)14-17-35(27,28)3)36-18-15-23-6-11-30(38)31(19-23)42-4/h6,11,19,22,24-29,36,38H,5,7-10,12-18,20-21H2,1-4H3,(H,37,39)(H,40,41)/t22-,24-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=YHEAXNYMXJIYRT-ZMMQGROXSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357579 SCANS=151 52.267448 4909.436035 55.01857 8853.201172 55.05513 45545.179688 64.81942 30527.132812 64.823181 274452.15625 64.934341 5665.404785 65.039268 9813.791016 67.054977 117912.578125 69.070633 49738.070312 73.971741 5359.828613 75.228188 4957.172852 76.039978 395824.375 77.039146 13508.957031 79.054787 98267.96875 81.070473 341066.75 83.049561 8233.59668 83.086143 108979.539062 85.065208 26963.427734 91.054703 491458.21875 92.552094 42278.347656 93.064331 12551.318359 93.070351 306448.65625 93.075539 5183.814941 95.049637 124894.078125 95.085953 449107.28125 95.091278 8454.057617 97.065071 26986.697266 97.101547 29974.902344 98.060127 6577.485352 103.054581 9262.882812 105.070213 240436.25 107.0858 471374.78125 107.091949 6832.503906 108.056747 6342.387695 109.064857 35768.152344 109.101433 334720.75 109.107521 4324.696777 111.08075 44895.78125 111.11689 11869.323242 112.075928 35563.824219 114.055382 8348.729492 115.055107 5422.164062 117.07 39172.027344 119.049278 548140.1875 119.056343 5895.390625 119.06179 10525.125977 119.08567 260353.09375 119.094391 9929.748047 120.080589 16832.783203 121.064842 25781.65625 121.101273 471553.34375 122.942337 5039.844727 123.073547 6492.556152 123.080521 79722.976562 123.116837 104797.476562 125.095787 24187.039062 126.091347 9296.044922 129.069794 15658.913086 130.049728 6577.026855 130.065369 43677.066406 131.06897 10537.962891 131.085571 126891.257812 132.080902 54820.523438 133.10112 326441.71875 133.109283 4034.457764 134.059296 7542.520996 134.096359 35766.898438 135.080521 33061.347656 135.11673 517950.34375 136.051682 101485.40625 137.05954 83958.25 137.095947 41870.371094 137.132233 24858.755859 138.090988 29376.306641 139.110947 10652.757812 140.070984 6204.937012 142.048996 5746.271484 143.08551 49030.890625 144.092789 10923.946289 145.101013 227766.3125 145.849426 7966.793945 147.116669 314217.0625 149.095963 60280.222656 149.132355 357920.875 149.144424 13755.482422 150.091965 8441.301758 151.075195 5160906.5 151.09996 34781.035156 151.111237 80552.023438 151.122925 7937.974121 151.147552 10448.597656 152.078613 30621.390625 152.106812 16575.568359 156.064987 13311.000977 157.101044 102591.359375 158.081055 160794.96875 158.094711 11695.358398 159.103058 11116.52832 159.116653 311122.5625 161.095886 16640.111328 161.118622 12703.462891 161.132248 261941.859375 163.111465 161091.6875 163.147827 225604.40625 165.127426 53644.738281 165.163742 7725.203613 166.086182 33327.417969 166.122116 11083.802734 168.086487 9555.862305 168.101685 419619.25 169.10202 8724.229492 171.116669 86709.859375 172.096695 50527.453125 173.132263 156836.015625 175.111938 29003.576172 175.147903 142030.984375 177.127167 415202.3125 177.162964 86745.9375 179.142929 41813.59375 183.116974 8158.418945 184.09639 21109.246094 185.132095 95743.4375 186.112015 18671.78125 187.147888 156329.28125 189.127197 28410.455078 189.163452 137662.21875 191.142776 132015.8125 191.179413 13722.063477 193.159454 17182.964844 197.132553 16865.425781 198.111786 13883.107422 198.140381 6755.666992 199.147858 90812.726562 200.127914 15464.773438 201.163361 101919.054688 202.086136 19017.511719 203.089935 12694.148438 203.142853 27842.267578 203.179138 104515.976562 205.158569 44596.667969 206.154449 7853.110352 211.148514 16223.290039 212.12648 12700.322266 213.163406 156650.1875 215.179153 101326.984375 217.158264 27875.841797 217.194626 61127.605469 219.174423 26138.634766 224.127625 16000.161133 226.143433 26147.095703 227.179062 104408.226562 229.194733 49542.003906 231.174591 65829.585938 231.210403 25758.371094 233.189957 28663.597656 238.143585 20184.601562 239.179214 13049.755859 240.159119 31718.291016 241.194641 105084.304688 243.210434 34273.167969 245.189621 39519.832031 245.226669 12609.881836 252.158218 43521.617188 253.194458 11632.261719 254.174606 18758.558594 255.211304 9344.754883 257.225555 12251.623047 259.204956 21205.021484 266.175201 17360.667969 267.210083 26877.029297 280.190674 12482.96582 281.227295 14510.427734 283.239532 6905.904785 285.222412 7861.534668 294.203979 7532.416992 297.25824 13191.378906 299.240204 10330.280273 299.273987 18561.277344 306.206787 9415.019531 313.28894 9176.552734 323.241821 5210.074707 323.272858 251192.8125 334.236206 14951.053711 341.283508 195112.328125 370.310486 12664.344727 416.316101 91913.625 433.341949 55305.671875 445.342285 22008.269531 456.273804 7839.618164 481.30603 11048.457031 508.37738 13820.275391 565.397461 23698.152344 583.409668 4865512.5 583.601257 34048.621094 584.413757 100099.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357580 PEPMASS=610.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=DSCYAOLGBPSTRN-JHXDXTIBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357580 SCANS=152 51.351601 2696.362549 52.374649 2966.668701 53.14761 3812.084717 55.0187 3119.281738 55.055092 3224.744629 57.482288 18365.302734 59.480591 2756.563477 59.48325 7201.706055 60.709179 3168.246582 63.193211 2951.16333 67.054817 10272.504883 76.039787 11711.859375 79.05468 6781.61084 81.07045 29137.662109 83.086113 8126.227051 84.044853 8505.055664 85.065193 7642.283203 91.054733 7790.36377 92.049896 12047.4375 92.547722 5003.396973 92.55397 18606.109375 93.070343 22358.753906 94.065292 7814.856445 95.086021 40692.042969 105.070084 19722.097656 106.065224 14669.113281 107.0858 42707.476562 109.101433 30500.988281 110.060387 9865.000977 111.080132 5068.78418 111.473259 3003.260986 112.039429 25036.123047 112.075912 75574.195312 114.05497 27023.203125 114.091087 6663.643066 115.53212 3277.788574 117.070168 3967.357422 119.085663 24393.300781 120.044479 293871.53125 120.05172 3589.708984 120.056976 4557.227539 121.101334 29599.132812 122.909081 3173.037598 123.080276 4460.930664 123.116753 9036.566406 127.667374 3958.095703 130.065079 9142.735352 131.085205 9210.292969 132.043655 6409.277832 133.100876 31542.568359 135.01915 3774.602295 135.116577 49001.800781 138.054794 129262.351562 142.08638 3495.695312 143.085129 5939.624023 145.100876 25757.214844 146.059601 9842.317383 147.116684 30872.896484 149.095779 3602.56665 149.132187 32749.296875 150.054581 7860.721191 157.100662 8552.401367 158.081055 3783.886963 158.095856 4292.831543 159.116592 32765.378906 161.132065 31416.626953 163.111511 7927.358887 163.147263 19663.167969 165.126511 5826.919434 171.116333 6928.230957 173.132172 13743.805664 175.147659 17990.058594 177.12706 23310.943359 177.162872 8238.764648 185.132843 7632.760254 187.148575 18804.691406 189.163574 17008.105469 191.142853 8014.831543 193.797852 3368.244873 195.075989 15408.740234 199.148132 12689.451172 201.163559 13580.547852 202.085922 5649.516113 203.179123 11464.438477 211.14772 3236.792969 213.163101 29453.152344 215.179138 13209.560547 217.19516 7350.061035 227.179489 16304.901367 229.194839 7887.246094 231.174225 5983.853516 234.185608 4323.834473 237.247101 3515.946533 241.194702 15115.631836 255.210098 4676.921387 297.257416 26816.257812 299.272614 4923.682617 307.181061 3815.140869 311.958221 3554.918213 323.272766 84356.070312 341.283417 87878.421875 358.335541 3413.026367 370.309967 39023.105469 377.619537 4326.960938 398.30481 136472.78125 399.311859 4061.473877 445.356476 42899.175781 459.334259 18094.810547 460.321106 25314.6875 463.366119 10376.950195 466.935272 3572.306641 473.349426 5889.876953 478.330994 78888.851562 489.346619 4826.087891 491.362244 4132.578613 517.341797 373463.3125 517.404114 5645.489746 517.422913 8877.407227 535.269348 6177.238281 535.35199 135568.453125 546.881104 3615.161865 553.359924 4846.12793 583.26062 3521.150635 610.364258 4452.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016357581 PEPMASS=610.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=DSCYAOLGBPSTRN-JHXDXTIBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357581 SCANS=153 53.14756 167027.4375 55.054958 120824.65625 57.482121 154142.015625 59.483509 695058.8125 65.039284 356946.875 67.054901 605381.6875 68.050262 127803.984375 69.07048 173997.75 72.35817 70115.75 76.039864 1038993.0 78.197052 79596.695312 79.05484 297582.25 81.066063 113376.007812 81.070427 1184041.625 83.086037 340000.90625 84.04493 213152.6875 85.065407 475698.78125 85.069588 78755.546875 91.054787 235366.03125 92.049942 1308332.25 92.549942 475105.15625 93.070297 873725.3125 94.065498 234760.8125 95.086014 1634537.625 97.10173 121529.757812 105.070236 730150.75 106.06543 243544.234375 107.085747 1765043.875 109.101387 1236811.5 110.060249 710433.625 111.080742 114697.492188 112.039574 1439762.25 112.075897 2577834.25 114.055008 1105014.5 114.091438 98095.703125 117.070824 114280.140625 119.085503 769948.25 120.044487 28696398.0 120.062134 149047.078125 121.047943 132297.78125 121.101311 1825909.0 123.080322 177885.0 123.116814 572120.875 125.09568 88516.015625 129.069229 81716.429688 131.085464 497314.6875 133.101074 1274601.875 135.116776 2189952.25 137.095566 170795.21875 137.132614 118398.835938 138.044083 100893.320312 138.054825 3749060.0 143.085785 192683.109375 145.100861 810724.5625 147.116714 1512156.0 149.070862 337715.625 149.096222 158120.171875 149.132401 1687176.25 150.054642 158142.453125 151.111725 257728.953125 157.100769 339614.53125 158.081116 217672.515625 159.116653 1341001.5 161.132355 1530649.625 163.111603 441895.34375 163.147476 929424.25 165.127335 170902.765625 171.116867 309454.96875 173.13266 810417.6875 175.147751 712294.8125 176.07048 238763.015625 177.127258 1226677.375 177.162781 528603.625 179.142365 145461.59375 180.138092 114652.984375 185.132294 325445.6875 186.701477 99049.929688 187.148087 701459.1875 189.163376 656570.0625 191.143066 396143.40625 194.153824 106662.96875 195.076355 3585887.75 199.14798 476931.6875 201.163376 756498.3125 203.17984 605083.3125 205.158798 236434.4375 206.154907 92766.195312 213.163162 989725.375 215.179337 824007.125 217.159195 117560.460938 217.195663 346765.21875 219.173294 126945.789062 226.144119 128533.367188 227.178726 748612.625 229.194977 375604.78125 231.173904 192141.46875 231.211548 101254.234375 233.190063 104304.484375 241.194565 513007.34375 243.210983 251208.46875 245.189468 173606.078125 252.159348 113140.820312 253.195267 153898.03125 255.210556 214278.90625 267.211639 262668.875 288.232117 116448.132812 297.256714 918946.6875 299.273254 199422.90625 313.288269 123023.554688 321.904022 92899.921875 323.272766 4285296.0 324.277008 112094.03125 340.633301 109530.765625 341.283356 4420629.5 342.285431 112482.578125 353.28418 109314.859375 370.309631 2075958.5 398.304962 7241065.0 398.359589 147074.34375 399.305206 146995.5625 416.31427 422735.03125 437.389648 92419.296875 445.356964 512560.28125 460.319489 624004.375 478.330933 4194510.0 478.400116 155039.8125 489.34552 453546.1875 491.364685 105933.007812 517.26416 95005.078125 517.342407 3703293.75 517.40387 82484.835938 535.352295 12883748.0 535.437927 224439.328125 536.352112 516130.6875 553.362793 1086704.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357582 PEPMASS=632.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=DSCYAOLGBPSTRN-JHXDXTIBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357582 SCANS=154 59.020859 2734.540283 64.317078 2864.279541 67.054741 3851.371582 70.258659 5271.548828 70.262787 28910.826172 81.070427 6279.065918 83.086037 2988.477539 85.064949 3551.739502 92.049881 9100.533203 92.548119 9794.509766 92.554642 13618.668945 93.070442 5849.315918 95.085716 10166.981445 97.703499 2881.497314 103.332558 3872.62793 106.065826 4813.957031 107.085732 11380.435547 107.905487 3514.635742 109.10144 5227.130859 110.060341 6531.546875 112.039612 3329.397949 112.075661 7599.582031 114.055397 8769.051758 119.08596 3330.992188 120.044487 122695.546875 121.101067 10611.088867 130.06517 3236.376953 131.085266 4725.72998 133.101181 5495.417969 135.116821 11278.042969 138.055038 18326.732422 145.100571 5586.83252 147.11702 8524.443359 149.132141 10055.240234 159.117065 7249.621094 161.132706 10138.228516 163.148224 3616.066406 173.070602 8048.710938 173.132782 4065.012939 177.127045 5449.422363 202.088257 4194.946777 203.179916 3715.724854 217.160034 3497.171143 219.076706 5181.530762 227.178909 6397.391113 307.841339 4030.551758 323.273041 12115.981445 341.283691 10975.702148 398.306366 12005.329102 414.372528 14992.378906 460.321503 10459.386719 478.32959 30831.980469 499.327972 17913.335938 513.340698 4648.559082 517.340149 9565.566406 535.349609 6020.26416 557.333435 62470.503906 632.365784 519475.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016357583 PEPMASS=632.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O6/c1-21(4-13-30(39)36-19-31(40)41)27-11-12-28-26-10-7-23-18-25(14-16-34(23,2)29(26)15-17-35(27,28)3)38-24-8-5-22(6-9-24)33(44)37-20-32(42)43/h5-6,8-9,21,23,25-29,38H,4,7,10-20H2,1-3H3,(H,36,39)(H,37,44)(H,40,41)(H,42,43)/t21-,23-,25?,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=DSCYAOLGBPSTRN-JHXDXTIBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357583 SCANS=155 62.34066 2607.634277 69.324753 2836.443359 70.262657 7084.834473 70.26796 9582.572266 79.018158 5591.17627 80.026627 3021.007568 80.545113 2789.952148 83.320999 3185.395508 92.554047 11498.886719 120.04438 8311.891602 121.101242 4146.474121 130.065079 10468.766602 131.068481 3007.41333 138.055206 5268.680176 147.11673 4247.410645 158.096542 3247.664795 159.116074 3502.689697 167.00827 8888.617188 178.107544 3463.724365 185.567322 3210.821533 202.084885 5204.014648 206.328674 3038.771973 211.034515 13634.587891 217.103394 7632.026367 217.631363 3347.01123 231.334061 3558.575195 323.74173 3134.303223 345.868317 4219.751953 356.36734 3382.275146 485.264496 3670.707764 499.327667 16040.339844 513.341492 4750.1875 528.15387 4065.237549 542.338074 5646.836426 557.332458 14303.098633 632.379456 127818.9375 632.395996 131178.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357584 PEPMASS=636.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O6/c1-21(4-11-33(42)39-20-34(43)44)28-8-9-29-26-7-5-23-17-24(12-14-36(23,2)30(26)13-15-37(28,29)3)40-32(35(45)46)16-22-19-38-31-10-6-25(41)18-27(22)31/h6,10,18-19,21,23-24,26,28-30,32,38,40-41H,4-5,7-9,11-17,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23-,24?,26+,28-,29+,30+,32+,36+,37-/m1/s1 INCHIAUX=FDXUQIAYLJFFHJ-ZHCZAQTBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357584 SCANS=156 51.503658 75006.5625 53.039581 76453.71875 55.054932 168258.265625 60.399361 81511.101562 67.054787 392510.46875 69.070312 214267.890625 70.711029 624503.1875 76.036133 148060.734375 76.039978 1569583.75 79.054703 404182.8125 81.070503 1217147.75 83.085892 366915.0 84.442703 91722.335938 85.064987 96905.34375 86.531776 89883.65625 91.054573 400053.78125 92.551079 550903.5625 93.070374 973774.5625 95.086014 1690274.5 97.065536 190641.578125 105.070374 887890.3125 105.774139 96583.15625 106.065331 177030.875 106.552193 83244.921875 107.085777 1607244.375 109.065086 154490.875 109.101593 1254854.0 110.4533 92762.171875 111.080406 215763.625 112.075798 154232.28125 115.054337 194816.15625 117.069931 209863.953125 119.078423 129211.046875 119.085617 1008191.875 120.080643 150075.0 121.101196 1829866.5 123.080399 220901.125 123.116821 460202.9375 123.582413 92663.632812 125.09597 115268.125 131.048691 156719.953125 131.085907 601997.875 132.080521 402269.5 133.052002 166561.859375 133.101242 1311961.375 134.059982 2488014.0 135.079895 181334.953125 135.107391 165728.78125 135.116806 2386570.0 137.09581 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O6/c1-21(4-11-33(42)39-20-34(43)44)28-8-9-29-26-7-5-23-17-24(12-14-36(23,2)30(26)13-15-37(28,29)3)40-32(35(45)46)16-22-19-38-31-10-6-25(41)18-27(22)31/h6,10,18-19,21,23-24,26,28-30,32,38,40-41H,4-5,7-9,11-17,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23-,24?,26+,28-,29+,30+,32+,36+,37-/m1/s1 INCHIAUX=FDXUQIAYLJFFHJ-ZHCZAQTBSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357585 SCANS=157 54.236931 76925.515625 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PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=SBXADMJBLJYHOY-JDQSWQSFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357586 SCANS=158 52.83535 2326.970703 53.991131 2302.709229 57.32106 2464.682373 60.823051 4486.800293 67.054893 2829.244629 76.03994 36636.113281 79.054871 4182.23584 81.070557 13996.137695 83.085991 4121.824707 84.504219 3037.719727 92.552429 14862.574219 93.064438 3230.169189 93.070259 12149.625977 95.086128 18481.376953 105.070084 10086.904297 107.085716 17336.099609 109.101334 13284.933594 111.080879 3467.818359 112.075691 3683.979004 114.091393 4908.194824 119.085587 12325.288086 121.101181 18468.685547 123.079987 3918.278076 131.085159 9873.509766 132.101791 60380.765625 133.101532 14658.804688 135.116776 23278.443359 143.085526 3188.997559 145.100647 12244.057617 147.116516 15674.249023 149.132538 19199.820312 151.111847 5165.833984 157.100677 4555.351562 159.092072 4554.790527 159.116486 15177.667969 160.075226 3926.149902 161.13208 14764.174805 163.147766 13262.276367 171.117081 6714.212402 173.131973 10562.895508 175.147659 4842.322266 177.126633 14367.87793 177.163208 9267.521484 185.132385 6907.118164 187.14798 9026.946289 189.16301 7252.345215 191.142487 4622.435547 199.147614 4975.5 201.164154 6824.575195 203.179291 5175.291016 205.157135 4772.885254 213.163406 15930.417969 215.17894 5379.228027 217.15773 3586.76709 217.195236 3799.715088 227.178558 11653.848633 231.173828 5474.837891 241.195053 7037.424805 279.752655 17893.433594 312.177368 3185.881348 323.273346 46671.617188 341.283875 32649.691406 398.304596 7348.918457 414.373962 7077.308594 416.313751 9317.873047 472.377533 24200.371094 501.398773 3479.344727 547.410889 93167.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016357587 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=SBXADMJBLJYHOY-JDQSWQSFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357587 SCANS=159 51.21909 4968.977539 55.055012 6363.162598 57.07069 37190.675781 58.029289 4895.125488 67.054817 21903.121094 74.097031 17486.359375 75.471977 5610.378418 76.03997 521801.625 76.043777 4339.690918 76.044777 6118.272949 79.054703 20061.158203 81.070534 63048.199219 83.086113 21883.408203 85.065323 108901.289062 87.056053 30814.988281 88.705643 5474.787109 91.054626 17274.017578 92.553261 32549.478516 93.070381 59972.554688 95.085968 97852.960938 100.075691 5546.193848 105.070267 63882.867188 107.085777 105537.476562 109.101402 71944.664062 112.039528 12387.321289 112.075798 57234.953125 114.055077 16770.064453 114.091599 109052.664062 115.050201 57908.9375 117.070053 18281.775391 119.085587 65776.445312 121.10125 100944.671875 123.080704 5746.053711 123.11692 29769.490234 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11322.555664 217.194565 19420.25 219.172653 7188.705078 225.163101 9470.693359 227.17897 80971.21875 229.195053 53564.988281 231.174103 21674.917969 241.194687 84185.257812 243.210617 16054.958984 245.190353 11767.296875 253.194885 22796.816406 255.211487 17345.669922 257.226044 10419.274414 259.204803 11676.546875 260.200897 8893.444336 267.210541 32484.265625 269.226471 8962.566406 278.017487 6117.260254 278.619263 6495.266602 281.223602 10157.125 295.241547 10274.479492 297.257202 22408.744141 321.258545 6967.251465 323.242065 6773.75 323.272705 637559.6875 324.273804 8744.908203 339.268921 14516.389648 341.250793 4946.460449 341.283264 466172.5625 370.270477 5197.789551 370.309937 254867.5 388.320618 15298.828125 398.304718 246241.234375 416.315338 658046.3125 492.312958 6135.525879 502.408203 22224.722656 529.395081 12590.823242 547.347412 20110.261719 547.412476 12772.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016357588 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=SBXADMJBLJYHOY-JDQSWQSFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357588 SCANS=160 50.465851 71764.226562 55.054951 96269.640625 60.819851 221860.234375 60.823231 1007050.375 63.37289 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466042.90625 171.117004 136917.84375 173.132538 403481.40625 175.147766 413473.34375 177.127167 1047001.25 177.163925 219559.515625 180.134415 86009.859375 185.132645 242723.125 187.147797 363009.46875 189.16394 430561.03125 191.142838 286437.875 199.147552 281860.78125 201.163879 327432.65625 203.178986 222387.75 205.158752 165116.109375 213.163467 312336.625 215.17955 197139.109375 217.194962 115362.96875 227.179016 242779.09375 229.195312 122834.1875 231.173752 190088.296875 241.193985 193877.8125 245.188156 115012.484375 247.204025 93657.195312 252.158508 88772.703125 254.173752 107540.65625 259.207489 100619.773438 299.273682 92464.734375 323.271118 697909.8125 325.342377 95268.820312 341.28302 460193.21875 416.316803 178698.109375 513.235229 94536.132812 547.409851 18030406.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357589 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O5/c1-21(8-13-28(35)34-20-30(38)39)25-11-12-26-24-10-9-22-19-23(33-18-6-4-5-7-29(36)37)14-16-31(22,2)27(24)15-17-32(25,26)3/h21-27,33H,4-20H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t21-,22-,23?,24+,25-,26+,27+,31+,32-/m1/s1 INCHIAUX=SBXADMJBLJYHOY-JDQSWQSFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357589 SCANS=161 50.798721 101944.40625 53.08952 100033.8125 55.05508 153812.765625 60.81982 322962.9375 60.823212 2569758.25 67.054787 530953.1875 69.070663 604826.1875 69.52607 105011.71875 76.03598 188984.046875 76.03994 1677643.375 79.054848 839026.9375 81.070473 1550271.625 81.369949 122683.554688 81.804871 108183.671875 83.086021 260699.09375 85.065437 157617.515625 85.989197 127216.429688 91.054657 295775.625 92.550827 750283.25 93.070297 1052658.875 95.085938 1852338.875 96.081131 365707.4375 97.065247 546512.625 97.101463 124373.960938 102.431221 116704.953125 105.070038 742359.5 107.085777 1805519.625 109.064713 195699.6875 109.10128 1528114.875 111.080612 301596.71875 112.075729 203228.53125 114.091614 4317060.5 114.099854 161805.484375 115.075394 606752.1875 117.069809 124351.742188 119.085678 1028350.625 121.101303 1934294.25 123.08075 119196.429688 123.116867 559011.6875 131.085648 591483.8125 132.101807 6726239.0 133.100983 1163565.75 135.116592 1895798.375 136.849594 222719.171875 137.096481 137423.265625 137.501038 122692.421875 137.914642 118715.335938 138.091125 158637.890625 140.266693 110329.664062 145.1008 1031165.9375 147.11644 1414441.625 149.095551 293517.5625 149.132248 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TITLE=CCMSLIB00016357590 PEPMASS=604.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C34H57N3O6/c1-21(8-13-30(39)36-20-31(40)41)26-11-12-27-25-10-9-23-19-24(14-16-33(23,3)28(25)15-17-34(26,27)4)35-18-6-5-7-29(32(42)43)37-22(2)38/h21,23-29,35H,5-20H2,1-4H3,(H,36,39)(H,37,38)(H,40,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,29+,33+,34-/m1/s1 INCHIAUX=WXBWNCWMHXRGMF-JESVPMDJSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357590 SCANS=162 54.348721 56803.367188 55.05492 127174.289062 56.05032 59860.949219 56.29155 62059.722656 59.20739 61690.742188 62.86039 61744.414062 63.57962 57258.4375 67.054787 266597.03125 67.15509 139388.0 67.158928 1190315.125 67.647339 56082.257812 69.070381 113296.96875 76.039886 815323.5 79.054733 205412.5625 81.070381 777734.0625 83.08606 161238.03125 84.081329 4008664.25 85.065353 122630.882812 91.05468 153694.890625 92.549789 507107.0625 92.556099 142676.796875 93.070374 611385.625 95.085938 884416.3125 97.065407 58692.269531 101.107536 265327.03125 102.091797 71944.601562 105.070236 393374.5625 105.075844 68885.890625 105.289612 59675.992188 107.0858 1070988.0 109.065262 78779.882812 109.101387 893081.125 111.080704 98568.125 112.075653 110330.3125 114.207603 67025.578125 119.08564 538785.75 121.0933 84350.054688 121.101288 1042342.5 123.080673 79436.210938 123.116966 211202.828125 124.578506 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INCHI=InChI=1S/C34H57N3O6/c1-21(8-13-30(39)36-20-31(40)41)26-11-12-27-25-10-9-23-19-24(14-16-33(23,3)28(25)15-17-34(26,27)4)35-18-6-5-7-29(32(42)43)37-22(2)38/h21,23-29,35H,5-20H2,1-4H3,(H,36,39)(H,37,38)(H,40,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,29+,33+,34-/m1/s1 INCHIAUX=WXBWNCWMHXRGMF-JESVPMDJSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357591 SCANS=163 59.543331 51897.585938 67.054977 80926.46875 67.15509 112529.757812 67.158989 445319.28125 76.039833 243480.515625 79.054733 108457.5625 81.070511 314161.09375 83.086143 54470.039062 84.081383 1194229.625 92.549179 232285.96875 92.555367 110899.539062 93.07029 205316.953125 95.086052 287145.1875 105.070061 93380.703125 107.085793 356349.34375 109.030487 49421.902344 109.094559 51443.238281 109.101212 284329.3125 112.075699 78124.515625 119.085693 212288.421875 121.101288 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=VYWVTPDCUVMUPW-NJFFXUTGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357592 SCANS=164 53.042469 4506.671387 61.268661 5079.018066 63.828381 2450.561279 74.097107 10673.123047 92.550407 20175.130859 100.076134 10988.28418 113.519943 3070.167969 119.085609 3230.821777 133.101379 3396.305176 138.214462 2942.712402 147.947876 2642.742188 156.138504 7164.525391 158.096695 4817.78418 160.111954 7950.775879 171.98848 2593.101074 172.111908 7084.835449 314.129883 3460.693604 404.294525 33010.359375 432.29187 6014.178711 477.383148 75712.375 477.448334 4628.438965 487.367004 8405.701172 505.379913 12472.088867 551.42157 112494.554688 551.627075 18813.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016357593 PEPMASS=551.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=VYWVTPDCUVMUPW-NJFFXUTGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357593 SCANS=165 53.698441 3211.156982 55.055012 7097.740234 61.265331 7179.323242 61.26878 60928.421875 67.054817 9891.924805 67.977997 3407.407471 69.070473 6492.507812 74.097008 4731.210449 75.067497 2895.685547 75.38134 2480.60498 76.039948 54325.046875 77.03965 3531.344482 79.054863 11530.993164 81.070503 52674.238281 81.986633 3469.631836 83.085838 14658.108398 85.065353 5106.357422 91.054718 229306.71875 91.059242 2340.375977 92.552727 16772.865234 93.07029 32548.236328 95.085953 66445.710938 97.101913 3931.677002 101.048317 2956.065674 105.064102 3287.818115 105.07019 20062.798828 107.0858 58606.761719 109.065323 4774.733887 109.101372 41104.773438 111.080704 5706.095215 112.075928 7002.317383 117.069763 5374.263672 118.086563 6014.716309 119.07682 3454.619385 119.085663 257840.203125 121.101311 66644.890625 123.080208 3901.55249 123.117027 18038.806641 125.095993 3761.537109 130.050522 5594.64502 130.065079 240712.765625 131.068756 77788.703125 131.084351 16160.529297 133.101227 46759.085938 134.095581 4601.109375 135.080521 4561.643555 135.116806 71584.65625 135.125336 2036.284912 136.112015 140267.78125 137.095978 7470.59375 137.852509 5106.498047 143.073227 8139.080566 143.084869 6641.239746 145.101212 34108.324219 146.061356 3439.694336 147.116608 43413.269531 149.096313 9967.879883 149.132294 59553.011719 151.111343 10738.604492 157.100937 12160.226562 158.060394 4419.125 158.081421 23302.501953 158.096359 95680.34375 159.099762 43263.03125 159.11673 47039.886719 161.132263 41667.21875 163.111435 26926.164062 163.147827 33613.039062 165.127701 6833.999512 171.116516 12244.444336 172.097275 5987.360352 173.132782 22572.160156 174.055008 17116.183594 175.057571 6895.290039 175.148102 19873.119141 177.127121 55869.695312 177.163956 11434.535156 179.142761 5370.278809 185.132553 15276.888672 186.111893 5450.992188 187.146896 19937.621094 189.126923 6305.697754 189.163879 20327.515625 191.142929 17853.867188 196.096222 3732.163086 199.148483 12776.929688 201.163452 11474.268555 202.070969 2627.6875 202.086014 174081.546875 203.089371 91314.820312 203.179337 16277.59375 205.159363 9390.25293 213.163452 16371.370117 215.179642 11768.28418 217.195068 10089.950195 227.179169 18403.783203 229.19458 5006.000488 231.174347 9155.337891 233.189377 4113.236328 238.14299 3627.384521 239.179199 4950.103516 241.194016 16903.398438 245.190186 4007.213623 252.16011 9423.078125 267.211395 4489.647461 323.273102 39347.21875 341.284576 22776.384766 349.186981 3573.811035 370.311493 3915.105225 416.317078 11054.34375 439.625427 4196.021484 451.639801 4134.633301 551.420044 1148326.5 552.424011 9496.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016357594 PEPMASS=551.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C35H54N2O3/c1-23(10-15-32(38)36-22-33(39)40)29-13-14-30-28-12-11-26-21-27(37-24(2)20-25-8-6-5-7-9-25)16-18-34(26,3)31(28)17-19-35(29,30)4/h5-9,23-24,26-31,37H,10-22H2,1-4H3,(H,36,38)(H,39,40)/t23-,24?,26-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=VYWVTPDCUVMUPW-NJFFXUTGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357594 SCANS=166 55.055092 68961.929688 61.265369 92404.367188 61.268879 622602.9375 67.055023 130918.0 69.070541 61791.542969 74.222229 20279.974609 76.039963 607332.875 79.054848 88769.367188 81.070457 442747.84375 83.086082 111844.671875 85.065163 26476.458984 87.36602 21639.261719 88.390961 23073.861328 91.054733 3239169.25 92.549149 122941.546875 92.555489 42275.726562 93.070328 415147.625 95.086014 666876.4375 97.065247 32341.445312 97.101799 28533.800781 102.979813 26112.513672 103.569359 22188.623047 104.07077 64677.71875 105.070213 239214.53125 107.08577 676118.6875 109.065102 45979.125 109.101433 489320.3125 111.080772 72611.234375 112.076103 75705.085938 117.070137 58285.359375 119.076607 57421.125 119.079262 53424.988281 119.085648 3387665.5 121.101196 678273.25 123.080269 66414.9375 123.116791 183606.84375 125.096191 31014.566406 130.065109 451540.90625 131.068649 163908.0625 131.085358 173650.234375 133.10112 453819.84375 135.080597 42696.457031 135.116684 726007.5 136.103348 23786.271484 136.111954 1991819.625 137.095947 47396.558594 137.132889 52674.761719 137.85199 65423.417969 138.091187 50582.570312 143.085739 74709.929688 144.092896 22821.144531 145.101151 295582.5 147.116669 477793.5625 149.095978 65196.832031 149.13237 541266.1875 151.111664 123546.101562 157.100952 114930.3125 158.081299 274979.25 158.096466 141102.0625 159.100159 76176.773438 159.116638 467605.28125 161.13208 330313.1875 161.143158 30177.529297 163.111969 210913.78125 163.147858 341191.15625 165.12767 69761.867188 171.116638 121789.242188 172.096985 86755.125 173.131851 174595.796875 175.112137 40263.691406 175.147751 205935.03125 177.126999 620238.1875 177.140976 38002.714844 177.162796 130434.726562 179.14296 47624.304688 184.097092 33387.917969 185.131989 122063.359375 187.148163 226205.484375 189.163223 214232.78125 191.142944 187015.703125 193.158905 42058.257812 198.112747 34181.976562 199.147842 115313.375 201.164154 166446.0 202.085907 397089.21875 203.088837 164119.203125 203.142776 36555.617188 203.178268 145284.53125 205.158859 55494.234375 213.163589 239342.84375 215.179352 125056.007812 217.159103 54617.941406 217.195175 103689.554688 219.174713 64250.589844 226.143463 44318.175781 227.179047 160032.984375 229.195053 64852.40625 231.174942 108047.867188 231.210419 46749.796875 233.190369 33305.519531 238.144974 36239.902344 241.194611 131677.234375 243.212097 34404.125 245.190521 76404.625 252.159943 64345.4375 254.17601 41077.070312 259.205536 57274.25 266.17511 45805.460938 267.211304 43372.84375 294.208008 36437.1875 306.205536 30149.984375 323.273193 469227.65625 341.283569 403174.46875 350.25766 27732.962891 416.313049 245352.34375 505.460022 26780.490234 551.246704 64515.8125 551.420105 11762280.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357595 PEPMASS=656.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N5O6/c1-22(5-10-31(42)39-20-33(44)45)27-8-9-28-26-7-6-23-17-24(11-14-35(23,2)29(26)12-15-36(27,28)3)38-16-13-32(43)40-30(34(46)47)18-25-19-37-21-41(25)4/h19,21-24,26-30,38H,5-18,20H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47)/t22-,23-,24?,26+,27-,28+,29+,30+,35+,36-/m1/s1 INCHIAUX=KZKXUTZZQAKVQL-FQDSWITCSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357595 SCANS=167 51.392509 35339.011719 51.835159 27695.544922 61.161732 31745.724609 65.252777 30707.367188 72.933113 45932.035156 72.937462 382005.1875 76.039871 127452.070312 81.045158 37205.859375 81.070419 115909.804688 82.332649 36716.691406 83.49337 36373.429688 92.548813 180980.21875 92.55526 116459.789062 93.070023 79269.078125 95.060677 86591.828125 95.086098 111593.539062 96.068542 312496.375 97.076439 88489.96875 105.070152 106935.414062 107.060593 48528.398438 107.085777 169599.796875 109.076309 2163186.0 109.083992 64781.269531 109.101517 118029.828125 110.071228 41171.226562 117.070793 38874.910156 119.085854 108481.039062 121.101173 162164.3125 124.087112 280790.75 125.071243 59620.78125 126.102676 656980.6875 133.100983 87955.640625 135.054901 61838.5 135.116714 154694.125 142.83815 39446.6875 145.101242 55173.230469 147.116653 157075.859375 149.132462 96600.476562 150.102692 207297.0625 153.065659 567655.6875 159.116501 120604.289062 161.13205 80451.585938 163.112076 63421.386719 163.146576 48442.566406 166.097427 159874.359375 168.11322 468483.875 170.092209 1602442.25 173.132339 59205.972656 177.127808 87444.570312 179.129211 80932.757812 180.113312 240606.703125 185.132065 43367.648438 187.148056 69516.984375 194.092484 233793.09375 197.13942 291796.09375 197.459351 39103.878906 203.18045 42573.519531 212.102661 2162043.5 213.164825 42796.296875 224.102722 1388061.0 241.110092 29547.732422 241.129166 2804511.75 266.204224 38178.753906 304.395721 38255.320312 314.464691 43682.757812 323.275146 75686.546875 341.285492 47298.828125 445.347046 68508.445312 488.69574 44746.15625 581.408875 54684.039062 656.437317 6633033.5 667.107849 51368.230469 674.304443 49240.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016357596 PEPMASS=656.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N5O6/c1-22(5-10-31(42)39-20-33(44)45)27-8-9-28-26-7-6-23-17-24(11-14-35(23,2)29(26)12-15-36(27,28)3)38-16-13-32(43)40-30(34(46)47)18-25-19-37-21-41(25)4/h19,21-24,26-30,38H,5-18,20H2,1-4H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47)/t22-,23-,24?,26+,27-,28+,29+,30+,35+,36-/m1/s1 INCHIAUX=KZKXUTZZQAKVQL-FQDSWITCSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357596 SCANS=168 56.980949 35127.097656 65.00798 39118.757812 67.054787 58125.074219 72.933121 87520.828125 72.937492 299733.84375 76.039757 151420.265625 81.070457 112708.085938 92.548737 89003.195312 92.554604 100402.257812 93.070267 144646.328125 95.060928 178415.59375 95.085907 191375.78125 96.06855 262072.875 97.076042 143815.15625 105.070183 92855.882812 107.085693 235528.71875 109.068527 90578.242188 109.070763 52820.097656 109.076248 2563502.75 109.083977 78907.117188 109.101273 125406.703125 110.071693 66905.945312 119.085678 154939.9375 121.100777 213249.0 122.071808 62539.691406 123.117088 61690.898438 124.086983 324926.03125 126.102562 943143.0 131.085648 82530.554688 133.101517 139707.796875 135.05513 56548.273438 135.116608 310936.0625 145.101288 90798.75 147.116837 132670.5625 148.304047 45116.777344 149.132553 160171.109375 150.102066 315417.90625 151.112839 60316.816406 153.065842 798942.875 159.116913 129667.476562 161.132339 108161.28125 163.111969 72067.382812 163.148392 47712.972656 166.097366 117741.640625 168.11293 366264.46875 170.092148 1786194.5 173.132904 100120.039062 175.148453 50869.410156 177.127441 135047.953125 179.128983 145108.65625 180.112503 254602.796875 187.147919 110781.703125 189.164429 64898.925781 194.092377 200506.03125 197.139923 314244.625 199.149338 45560.550781 203.179703 53201.851562 212.102615 1795065.0 224.102585 852322.3125 224.123581 56513.210938 241.109665 46900.53125 241.129044 4499937.5 241.19368 58803.800781 253.597183 47463.480469 323.273102 105636.179688 341.284821 69694.5625 445.342468 120195.757812 490.568878 45713.738281 656.437073 5427993.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357597 PEPMASS=710.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1 INCHIAUX=MZFGUROTULYOEU-YBPAJBGOSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357597 SCANS=169 51.039459 142523.96875 51.32114 134929.59375 55.055119 319612.5625 67.054916 813664.0 67.058037 163382.9375 69.070663 293453.84375 70.029541 304001.5 76.040001 2342047.75 78.272552 157268.796875 78.937393 922840.0 79.054741 606930.75 79.689888 200510.8125 79.945976 154533.125 81.070488 1950052.5 83.086021 639945.25 88.039719 743479.5 91.054764 2006192.625 92.548103 583463.1875 92.554718 714049.25 93.070282 1890560.125 95.085907 2366741.0 103.054657 587455.75 105.070343 1297169.5 107.0858 2708667.75 109.10157 1932089.625 112.07563 188973.84375 117.070122 326434.53125 119.0858 1214182.375 120.080887 15405813.0 121.065163 1224923.125 121.084038 225327.671875 121.101242 2368334.0 123.08036 302625.34375 123.116837 607036.9375 130.064453 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203.179214 673639.5625 205.159439 270930.78125 213.163879 1110011.75 215.179016 400251.75 217.096146 949912.3125 217.158401 236658.796875 217.194641 215058.703125 218.08107 470162.90625 219.173264 212765.828125 221.782486 202379.953125 227.179504 705547.5625 228.06543 434805.5625 229.196213 271070.0625 231.174271 439489.71875 235.083084 298283.53125 235.087738 185077.59375 235.1073 10921471.0 235.1315 264824.53125 241.195328 710357.0 245.092041 1310735.375 250.756348 211605.328125 260.091309 2958868.75 263.101776 1394166.125 277.117645 2804188.5 295.128418 11846897.0 323.272614 2016298.5 341.28302 1515997.625 380.364532 187895.21875 416.315643 820978.375 441.348755 495834.84375 459.357391 3675588.25 467.323944 914422.5 485.342194 218801.953125 509.245575 205345.078125 585.840698 251068.0625 614.437256 198799.796875 622.871155 233025.140625 650.413696 1936295.5 710.436279 18047518.0 711.443542 367624.75 717.150818 243522.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016357598 PEPMASS=710.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1 INCHIAUX=MZFGUROTULYOEU-YBPAJBGOSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357598 SCANS=170 51.023842 14184.948242 51.03952 9400.301758 53.03949 13361.501953 55.018749 20854.582031 55.055061 87301.992188 55.927212 14679.717773 57.070541 11399.850586 58.065781 7598.540527 58.77597 7976.825195 59.013828 13212.19043 63.023491 7183.851562 65.03933 16067.091797 66.304062 5705.35791 67.055 242601.984375 68.05014 7944.40918 69.067123 7716.466797 69.070602 117165.40625 70.025871 8724.086914 70.029449 123652.375 72.268372 7737.418457 73.780823 7736.357422 74.097061 9269.495117 76.039963 841184.75 76.043716 9391.341797 77.038887 36154.320312 78.932541 17771.773438 78.937462 101694.921875 79.054832 255252.3125 81.070457 840357.375 81.074623 12424.087891 83.049637 21484.591797 83.086067 200309.125 84.044647 13801.858398 85.065323 79795.328125 88.039818 608287.6875 88.044182 5447.930176 88.047791 11938.573242 90.055237 16317.996094 91.05468 957976.6875 91.059082 17717.318359 92.549263 28081.660156 93.07032 760493.125 93.07505 12592.52832 93.076378 17577.324219 94.521439 5822.365723 95.049622 45889.585938 95.085938 985362.5625 95.091049 15754.3125 97.065247 59676.773438 97.101784 66795.492188 98.023788 38024.671875 98.060387 16504.464844 99.008301 13403.376953 99.08036 9229.672852 103.054413 239376.90625 103.061127 15155.148438 104.062599 11715.958984 105.044998 14392.71582 105.062912 15548.540039 105.07016 543800.5 105.075974 10013.308594 107.085777 1112445.75 109.065002 67820.945312 109.10141 728870.625 109.107521 8588.861328 110.0597 15828.726562 111.080597 100274.914062 111.11657 16054.59668 112.075829 73004.195312 114.054993 12510.03418 115.05442 13730.927734 117.069946 99998.070312 119.048691 11602.25 119.061447 8421.09082 119.073486 35260.941406 119.08564 605525.0625 120.06282 43855.128906 120.066467 31880.890625 120.080887 8143300.5 120.087646 142514.484375 120.094597 55604.515625 120.098801 61979.328125 121.06485 664196.1875 121.083191 23157.708984 121.101227 1012346.875 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245.226929 20388.017578 246.076004 39623.339844 247.205795 10405.200195 249.123032 38378.539062 250.143814 12284.231445 252.159256 111249.554688 253.194626 36622.605469 254.175751 38842.660156 255.209488 22758.787109 257.188873 8448.425781 257.225922 13635.482422 259.205078 47911.761719 260.091339 1244080.25 263.060242 9768.249023 263.073761 15559.707031 263.102203 516303.875 266.174164 46977.152344 267.210175 59586.558594 268.190063 23336.738281 273.220306 15586.360352 277.117859 1213031.5 278.102264 79170.25 280.192017 33770.542969 281.225525 21562.324219 283.243896 7699.213379 285.219666 8909.985352 292.189514 17624.240234 294.206299 38919.390625 295.128326 4149794.25 295.238342 14659.015625 297.257446 33817.800781 299.241425 10538.707031 299.272675 45659.554688 306.206757 37562.339844 308.221191 24563.675781 313.287415 11576.052734 320.221008 23729.507812 321.256989 22213.169922 323.272766 538289.8125 334.237396 28588.660156 339.267365 25943.089844 341.283295 501484.71875 370.312775 9928.089844 398.305511 13811.388672 410.302277 10043.852539 414.29895 36038.5 416.257874 12321.154297 416.315155 275459.84375 441.345886 14139.476562 443.323608 17427.34375 459.357178 214958.078125 467.325745 52087.605469 485.335205 50388.011719 503.347198 260837.46875 650.416992 137016.03125 672.656494 8594.529297 710.436401 1960236.75 710.535339 30177.902344 711.440796 12300.950195 717.017334 9832.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016357599 PEPMASS=732.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C40H59N3O8/c1-24(10-15-34(44)41-23-36(47)48)29-13-14-30-28-12-11-26-21-27(16-18-39(26,2)31(28)17-19-40(29,30)3)42-32(22-35(45)46)37(49)43-33(38(50)51-4)20-25-8-6-5-7-9-25/h5-9,24,26-33,42H,10-23H2,1-4H3,(H,41,44)(H,43,49)(H,45,46)(H,47,48)/t24-,26-,27?,28+,29-,30+,31+,32?,33?,39+,40-/m1/s1 INCHIAUX=MZFGUROTULYOEU-YBPAJBGOSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357599 SCANS=171 50.543789 2731.216064 51.890591 2987.020264 53.481831 5536.331543 58.01762 3146.838867 59.94418 3234.357422 60.1642 3020.387695 60.193062 3194.10791 81.379883 17950.890625 89.368607 3216.196289 92.550919 35553.113281 98.02153 7234.373535 102.257568 4182.931152 118.074532 3308.263428 130.06517 7984.973633 202.083832 99507.46875 256.093994 47390.683594 300.083649 106705.40625 300.118469 5672.893066 317.109375 24797.521484 348.939728 3757.238525 348.981812 4949.785645 369.188446 3952.821289 379.190186 4025.356201 400.467041 3615.477051 405.323914 4821.128906 455.322723 51071.261719 481.339722 99876.015625 482.339966 5453.547852 506.779541 4739.099121 579.531311 4297.008789 597.366943 9933.59668 629.842468 4223.794922 657.392395 7520.897949 672.396912 16872.998047 714.403687 7385.068359 719.039734 4221.24707 732.277832 4293.580566 732.417725 345825.59375 733.423523 16133.166992 END IONS BEGIN IONS TITLE=CCMSLIB00016357600 PEPMASS=642.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1 INCHIAUX=HRAYRXUOOVIOOP-DCPMJVKZSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357600 SCANS=172 50.199299 47566.859375 56.15102 60509.652344 61.37146 61295.835938 71.380203 385691.8125 76.039673 213608.296875 81.070412 74866.648438 83.061157 150824.640625 90.055481 85929.914062 92.54969 414908.21875 92.556183 115985.664062 93.045227 72879.117188 93.070374 125353.9375 95.06076 197876.859375 95.085968 159282.453125 105.070534 136704.65625 107.085823 209316.09375 109.101303 132104.671875 110.071564 6767146.0 119.085602 132343.484375 120.919113 65450.628906 121.101051 263015.8125 122.071609 192110.921875 128.934265 76298.859375 131.085114 85778.40625 133.101395 189291.125 135.116714 310726.78125 138.065384 68804.210938 145.101791 100038.25 146.071213 76738.3125 147.116684 220114.5625 149.132477 120164.625 152.081711 2099025.25 156.076645 3962829.5 158.081314 101381.195312 159.117386 180431.65625 161.132294 152646.734375 163.111862 143946.546875 163.14798 154842.0625 164.081757 560989.5 173.131989 90578.015625 175.14917 80396.804688 177.127258 155277.34375 180.061829 108220.3125 180.07666 817545.0625 181.108185 172258.21875 184.786301 64141.605469 189.163834 80888.632812 192.076538 146726.234375 198.072266 49946.820312 198.087067 4488774.0 202.244583 66284.273438 202.7323 76506.203125 210.087189 1884228.5 213.163208 136437.5 215.179291 80252.09375 227.11319 534084.9375 227.178726 121660.773438 231.175644 78404.109375 241.195023 89157.984375 252.159988 75603.335938 323.273834 187121.078125 341.283783 207589.078125 356.90979 72447.804688 370.309753 81734.015625 416.316528 146083.640625 445.341614 559533.0625 505.363403 1453558.0 642.313293 168166.859375 642.421753 6967874.0 643.424927 142247.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016357601 PEPMASS=642.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1 INCHIAUX=HRAYRXUOOVIOOP-DCPMJVKZSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357601 SCANS=173 50.852749 45439.726562 52.215939 39425.394531 56.151051 61650.804688 65.502403 41704.527344 67.054802 51770.007812 70.06575 62339.929688 71.38018 316741.15625 76.039864 241405.078125 79.054443 47187.824219 81.070389 191283.671875 83.060982 108810.984375 90.055443 127098.757812 91.054749 51182.886719 92.549316 308476.3125 92.555634 96915.257812 93.045052 67037.140625 93.070221 183276.765625 93.577026 40877.085938 95.060593 292285.15625 95.085907 282659.03125 96.706932 49230.460938 105.070259 177807.421875 107.085907 312617.25 109.101372 145068.8125 110.07151 6829997.0 112.838333 47666.679688 119.085617 179107.78125 121.101173 264622.6875 122.071228 384927.4375 131.085648 59556.5 133.100891 305976.9375 135.117004 272484.53125 136.793869 43867.957031 138.06572 93466.382812 138.091522 48464.105469 144.262314 47915.101562 145.100677 109520.6875 146.060043 86172.421875 146.071121 71282.820312 147.116638 183714.984375 149.096069 60081.617188 149.132553 173729.859375 152.069077 53191.660156 152.08168 2105664.0 156.057556 69523.03125 156.076569 3623517.25 158.08223 53852.609375 159.116943 149009.828125 160.660797 50665.367188 161.13208 237712.984375 163.111496 58537.203125 163.148178 128358.9375 164.081528 689645.875 173.132263 114168.59375 175.148605 124850.585938 177.127121 307045.1875 177.163239 52938.324219 180.076523 786453.1875 180.921005 47983.546875 181.1082 304258.96875 185.131943 70651.515625 189.162857 71387.765625 191.143112 85729.59375 192.077087 138058.5625 198.072662 33678.445312 198.087082 3367512.0 201.162811 77448.0625 209.102417 115513.140625 210.087021 1887007.5 213.164124 110957.679688 215.179794 46486.488281 227.113525 975939.75 245.292542 47309.042969 323.27182 134870.921875 339.477478 58135.695312 341.283966 144133.328125 416.318878 80131.804688 445.342072 552821.875 505.362396 1325805.25 519.421631 57073.023438 642.421631 5814222.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357602 PEPMASS=642.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1 INCHIAUX=HRAYRXUOOVIOOP-DCPMJVKZSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357602 SCANS=174 50.649311 2486.33374 52.68396 2560.10498 54.270351 2708.324219 54.57708 2501.713135 63.02882 2588.041504 66.264748 13666.836914 72.045174 3605.874756 72.701073 2675.992676 74.096947 9141.709961 82.007889 2735.045654 84.3489 2793.413574 92.551247 17595.027344 100.075798 8142.554688 123.339058 3208.071533 156.138062 8373.633789 162.22377 3087.185791 241.510345 3122.560303 247.084091 3819.028564 247.375549 3361.359375 249.100266 3807.9646 261.100952 8471.665039 275.116852 7736.688477 312.540771 3636.390381 373.021088 3193.692383 405.691864 3463.346191 487.541229 3507.550537 505.286041 8853.87207 523.292908 22751.613281 596.383667 234262.15625 596.464661 2354.629395 597.385925 5841.185059 608.95636 3540.935547 642.461792 17235.507812 671.849243 3560.684082 END IONS BEGIN IONS TITLE=CCMSLIB00016357603 PEPMASS=642.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N5O6/c1-21(4-9-30(41)38-19-32(43)44)26-7-8-27-25-6-5-22-16-23(10-13-34(22,2)28(25)11-14-35(26,27)3)37-15-12-31(42)40-29(33(45)46)17-24-18-36-20-39-24/h18,20-23,25-29,37H,4-17,19H2,1-3H3,(H,36,39)(H,38,41)(H,40,42)(H,43,44)(H,45,46)/t21-,22-,23?,25+,26-,27+,28+,29?,34+,35-/m1/s1 INCHIAUX=HRAYRXUOOVIOOP-DCPMJVKZSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357603 SCANS=175 63.2328 2815.324219 66.264771 20804.080078 69.901573 2857.332275 72.044899 11493.490234 74.096848 12029.657227 76.986938 2788.401611 92.551308 14570.569336 93.070473 3540.08252 100.076027 21135.675781 100.549294 3036.735352 128.106461 3331.190186 149.854294 3549.448486 156.137802 9725.616211 158.842087 3705.893799 177.126846 3752.610107 180.433731 3502.399414 235.086014 9560.005859 247.086014 7126.541992 249.101379 5062.455566 261.101685 11089.24707 273.101685 12292.632812 274.109161 6907.797363 275.116821 6338.445312 277.097595 4566.273438 287.117126 8271.689453 299.116608 5175.635254 301.134857 4219.619141 327.146698 5384.960449 355.178741 3430.813965 383.422241 3473.018555 485.539795 4078.075684 505.282501 8731.100586 552.356323 4180.813965 578.375244 17644.244141 596.38324 391462.1875 597.385071 4374.249512 642.428223 5321.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016357604 PEPMASS=591.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N4O6/c1-19(6-11-27(37)35-18-28(38)39)23-9-10-24-22-8-7-20-17-21(36-26(29(40)41)5-4-16-34-30(33)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,36H,4-18H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H3,33,34,42)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1 INCHIAUX=KJHNLLZAJHNTAQ-GPEQUDIHSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357604 SCANS=176 55.054989 44376.53125 63.82011 58781.203125 65.712181 241212.5 67.054787 61307.402344 70.062134 40276.929688 70.065826 754787.8125 75.073647 25044.814453 76.036331 23694.693359 76.039993 272104.625 79.054604 37508.5 79.651672 25162.726562 81.070473 227368.53125 83.085831 49552.796875 85.064842 32137.738281 86.060287 29599.693359 91.054863 46442.230469 92.553551 144182.125 93.070473 128251.453125 95.081421 23529.457031 95.085983 266532.65625 97.065224 29011.279297 97.076263 44946.375 105.070122 148702.171875 107.085716 300565.78125 109.101357 175878.578125 111.080963 24288.923828 113.062988 32272.712891 113.071114 1333446.125 113.079262 35899.679688 114.055107 252574.296875 115.086838 397281.8125 116.070709 174290.796875 119.085381 144642.28125 121.101158 305592.1875 123.080597 34412.523438 123.116814 75523.460938 130.097198 37772.042969 131.085678 52274.445312 133.101318 196522.734375 135.116882 331766.25 137.095749 29698.203125 137.132721 37747.128906 138.090607 29836.693359 141.065506 57526.042969 142.049423 44523.347656 143.084534 36803.140625 145.101089 175288.21875 147.116669 175786.640625 149.096375 26383.589844 149.132202 265611.4375 151.111877 53942.246094 157.100723 45819.152344 158.080811 109154.414062 159.076202 3902481.5 159.116394 218856.140625 161.132278 162964.5 163.111267 94067.96875 163.147903 213246.265625 165.127213 31067.880859 171.11644 75468.226562 172.096191 44166.773438 173.132065 108744.664062 175.112686 32041.773438 175.147491 129315.476562 176.102707 1301573.125 177.127029 235632.25 177.163513 62599.402344 185.132477 59747.140625 187.147781 121003.679688 189.163666 95705.679688 191.1427 104495.9375 199.148651 65497.851562 201.163116 69406.992188 203.179214 80073.992188 205.158493 31185.087891 213.16394 132590.53125 215.179199 83555.8125 217.195953 36855.996094 226.143951 36806.667969 227.179077 104700.039062 229.196274 42001.347656 231.174332 63253.636719 241.19458 108625.125 243.209824 28994.359375 252.158417 38983.5625 266.175476 26605.443359 267.211975 32513.001953 294.207703 39904.550781 299.273438 28995.525391 306.208191 41350.269531 323.273102 411794.96875 341.282471 376926.375 416.315125 402447.09375 433.343445 54301.710938 530.389709 65311.265625 545.30719 30994.476562 548.407043 138411.53125 574.383911 1226545.5 591.410767 4336074.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357605 PEPMASS=591.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N4O6/c1-19(6-11-27(37)35-18-28(38)39)23-9-10-24-22-8-7-20-17-21(36-26(29(40)41)5-4-16-34-30(33)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,36H,4-18H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H3,33,34,42)/t19-,20-,21?,22+,23-,24+,25+,26+,31+,32-/m1/s1 INCHIAUX=KJHNLLZAJHNTAQ-GPEQUDIHSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357605 SCANS=177 55.055031 14506.407227 56.0513 11936.603516 61.207031 10680.510742 63.820419 41138.171875 65.708794 26392.820312 65.712219 42676.898438 67.054916 17306.810547 70.065811 168671.625 74.128433 11311.597656 74.707977 10851.438477 76.040062 79698.492188 78.265694 12379.818359 79.055222 16186.591797 81.070297 61578.855469 83.085983 27066.693359 83.522163 14448.604492 91.054779 19729.154297 92.338997 14181.371094 92.547653 23727.109375 92.55381 93918.328125 93.070374 65929.03125 95.085953 67797.289062 98.096779 33981.609375 101.857521 12835.244141 105.070267 20387.394531 107.085854 78382.640625 109.101486 59309.425781 111.080513 15020.538086 111.465683 16558.720703 113.071159 248528.953125 114.055153 51862.550781 115.086899 90436.171875 115.094566 12732.365234 116.070869 54225.238281 119.085564 51773.0 120.08094 17460.308594 121.10141 90240.734375 123.116882 34775.140625 131.085739 32863.242188 133.101654 61237.4375 135.116501 109524.445312 145.101166 47717.683594 147.116562 75054.46875 147.940948 12818.134766 149.13208 71752.140625 151.111313 22145.943359 157.088821 20882.546875 157.100967 17960.628906 157.13382 53893.332031 158.081223 38177.269531 158.096268 70618.507812 159.076248 790507.3125 159.116577 66573.375 161.070969 35934.851562 161.132477 59286.847656 163.112076 28207.494141 163.148041 59496.414062 165.127182 17347.773438 170.097061 21252.296875 171.116318 23490.476562 173.132446 50281.339844 175.087311 17220.345703 175.148163 49248.539062 176.102707 135243.984375 177.127243 78370.5625 177.163849 16932.466797 185.132706 22752.046875 187.148163 49652.59375 189.16333 36774.601562 191.143143 35199.300781 199.148331 18213.027344 201.163452 31994.082031 203.179489 24333.375 205.159073 23281.433594 212.246628 14002.849609 213.163788 40494.953125 215.179459 27141.869141 217.194901 35293.972656 226.144333 19253.03125 227.179886 39498.164062 240.158951 18034.96875 252.160797 20251.714844 280.192261 16841.388672 323.273315 113475.132812 341.282959 95371.226562 416.314911 93994.523438 433.344086 34987.984375 437.739136 12891.1875 530.394958 71422.375 531.38031 37354.242188 542.692749 15980.552734 548.406799 52860.433594 561.676575 15130.134766 573.446899 28593.136719 574.384094 786965.0 591.406067 733766.125 592.412476 23479.085938 611.660706 13726.458008 END IONS BEGIN IONS TITLE=CCMSLIB00016357606 PEPMASS=599.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H54N2O6/c1-21(5-12-32(41)36-19-33(42)43)26-9-10-27-25-8-7-23-18-24(13-15-34(23,2)28(25)14-16-35(26,27)3)37(4)20-31(40)22-6-11-29(38)30(39)17-22/h6,11,17,21,23-28,31,38-40H,5,7-10,12-16,18-20H2,1-4H3,(H,36,41)(H,42,43)/t21-,23-,24?,25+,26-,27+,28+,31?,34+,35-/m1/s1 INCHIAUX=ISDFUUQUHWVQAX-DOWJKLNMSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357606 SCANS=178 54.442558 2837.939697 58.544949 2869.113525 64.59903 4568.44873 66.600487 16226.857422 67.054909 9303.676758 69.070442 4945.911621 76.03994 41618.40625 79.054932 7770.837891 81.070511 22735.357422 83.085876 7261.105957 85.065323 3213.588867 91.05471 28783.689453 92.548286 9404.542969 92.55481 11873.582031 93.070503 25672.935547 95.049599 7252.382324 95.085899 32256.625 97.10083 3608.677979 105.070137 16275.210938 107.085747 37236.867188 109.065277 3733.911133 109.10144 25944.638672 119.049171 34095.992188 119.085602 16467.552734 121.101227 36088.449219 123.116966 9689.411133 130.06485 6689.657227 131.085571 10832.016602 133.101013 25953.039062 135.116684 45587.207031 136.051819 5200.754883 137.059464 25671.160156 137.095718 4946.47998 143.085724 7196.672852 145.101166 20310.044922 146.060303 5391.417969 147.116577 29795.957031 149.09642 4951.371094 149.132355 36330.335938 149.322678 3163.664062 151.065308 5364.017578 151.07518 343999.71875 151.111343 6566.40918 157.101288 9241.124023 158.081177 11473.805664 159.116547 25749.642578 161.132202 23275.269531 163.111877 16401.935547 163.147919 25405.695312 165.127426 5198.549316 166.085968 7045.921875 168.064804 4723.073242 171.116287 5723.174316 172.096649 4628.737305 173.132751 12453.256836 175.148514 14008.140625 177.126892 31746.054688 177.163376 7923.703125 177.684174 3743.627686 179.143387 3731.334717 184.096436 40229.011719 185.132523 6048.345703 187.147461 15707.52832 189.162704 15876.481445 191.143402 10222.287109 199.148376 9248.371094 201.163773 10712.306641 203.180405 7856.521484 213.163544 17284.060547 215.179428 10227.333008 217.158936 3791.992432 217.19519 6463.959961 227.17923 14282.09668 229.194458 4666.446777 231.173569 4606.945312 240.161301 4974.32373 241.130554 5190.763672 241.195786 6558.534668 245.189362 6039.225586 266.175201 4101.565918 280.191315 3881.489258 306.203674 3521.593262 311.147675 4377.67041 323.273224 39393.164062 341.28421 37619.023438 416.315216 33049.542969 445.340485 17794.757812 553.463257 3287.272949 560.442078 3700.575439 581.394531 91035.585938 599.405151 333864.875 600.398865 9152.655273 END IONS BEGIN IONS TITLE=CCMSLIB00016357607 PEPMASS=578.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(4-11-28(37)34-18-29(38)39)24-8-9-25-23-7-5-20-16-21(35-27(30(40)41)10-6-22(36)17-33)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=VEVURPVEZOFKBC-WUHXMPMFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357607 SCANS=179 55.054878 38600.855469 56.050251 16957.158203 64.264587 28833.5625 64.268356 192319.640625 67.054878 43702.664062 67.069656 12954.178711 73.670486 12081.342773 74.0242 14426.947266 76.040077 118222.929688 79.054878 30742.273438 79.761742 12601.130859 81.07058 113571.851562 82.065681 205299.03125 83.086014 45631.523438 84.081413 26620.048828 90.331169 11050.724609 91.054688 29371.097656 92.553047 65906.664062 93.070282 74664.78125 95.08606 143260.671875 97.294937 15812.125977 100.076187 169528.609375 105.070343 56868.882812 106.050583 13795.890625 107.085854 142838.03125 109.101372 95038.484375 112.076317 19965.707031 119.085541 86628.007812 121.101257 153299.84375 122.938347 12835.608398 123.080299 15346.234375 123.11692 36883.195312 128.070633 757006.5625 128.080368 28803.378906 131.085388 35948.464844 133.101105 110129.265625 135.116898 161520.734375 143.08548 26679.875 145.097 236108.1875 146.081329 98822.289062 147.116516 114837.070312 149.095749 15174.43457 149.132477 155105.625 151.112305 19937.794922 157.100861 25137.306641 158.081192 54832.726562 159.116684 134202.515625 161.132385 75903.6875 163.107651 282331.5 163.147842 77733.382812 165.126678 12982.458008 170.680786 11782.06543 171.117325 20559.703125 173.132446 47079.359375 175.110138 14685.657227 175.148102 43175.183594 177.127258 137577.515625 177.163498 29528.025391 184.096375 18003.798828 185.132721 33132.355469 187.148193 57709.605469 189.12709 13577.52832 189.1642 45890.527344 191.143097 44963.789062 199.148163 29255.447266 201.164032 30361.230469 203.179718 27549.46875 213.163589 57701.070312 215.179855 29522.474609 217.194138 22970.445312 221.155975 16123.06543 227.17894 38282.203125 229.193985 21440.636719 231.173462 20533.597656 238.143646 16629.248047 241.194656 45492.425781 243.212509 15794.619141 257.016205 12855.783203 259.207672 19712.669922 267.21286 15476.070312 297.255432 15316.814453 323.27298 125425.445312 341.282928 130152.09375 398.304077 17659.568359 416.315796 48453.515625 433.342407 29529.787109 489.463776 13482.779297 515.383545 25980.335938 560.406433 129932.867188 578.415955 3428238.0 579.418762 24656.582031 588.985168 14542.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016357608 PEPMASS=578.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(4-11-28(37)34-18-29(38)39)24-8-9-25-23-7-5-20-16-21(35-27(30(40)41)10-6-22(36)17-33)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=VEVURPVEZOFKBC-WUHXMPMFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357608 SCANS=180 52.73682 13599.948242 52.965309 14394.115234 55.055038 93266.546875 56.05022 67980.085938 56.417 15067.523438 62.037201 18555.996094 64.025917 19461.365234 64.264572 43752.976562 64.268311 329005.03125 67.054779 76956.039062 69.070427 18892.957031 74.024162 70559.601562 76.036247 22436.240234 76.039993 274293.125 79.054779 53914.53125 81.070473 269506.625 82.060883 31083.664062 82.065666 534794.8125 83.086021 61835.992188 84.081284 72197.539062 91.054649 48147.609375 92.55249 96953.851562 93.070343 134776.96875 95.086029 273850.0625 97.065247 33521.726562 97.101593 27245.007812 98.277458 18071.892578 99.091904 28465.650391 100.07605 491601.3125 105.070213 165274.25 107.085732 278882.25 109.065437 25563.376953 109.101532 187479.359375 112.075813 21922.880859 113.835732 21938.859375 117.070129 25470.474609 117.411377 20687.4375 119.085854 119910.507812 121.101273 296669.3125 123.116676 69507.742188 127.087097 26768.970703 128.070618 1863265.5 131.085388 62826.324219 133.101089 176874.921875 135.080688 20488.90625 135.116714 339033.46875 137.096573 19961.771484 137.132278 21055.023438 143.085876 34874.808594 145.096939 633270.6875 146.081055 233058.8125 147.116577 203273.765625 149.096375 47956.863281 149.132217 322206.71875 151.111877 61939.628906 157.101242 46797.878906 158.080978 99841.21875 159.116669 226754.796875 161.132126 152746.609375 163.107483 770844.3125 163.147827 173462.453125 165.127625 34315.851562 171.116959 45745.820312 172.097382 36097.984375 173.13298 104921.648438 175.148193 105031.78125 177.127243 244758.953125 177.163483 67518.09375 185.132111 36398.609375 186.112747 21815.792969 187.147766 136528.609375 189.163025 101491.101562 191.143204 87134.898438 199.14798 73662.695312 201.163712 67372.851562 203.179382 81074.484375 205.159393 50379.386719 213.163391 118420.46875 215.179855 73045.179688 217.194839 46852.347656 219.174911 24538.400391 226.144089 31944.367188 227.179382 90095.085938 231.174591 50788.605469 233.189514 21678.708984 241.194672 69264.984375 243.211029 38519.28125 245.190521 39865.703125 252.158813 33471.039062 259.204803 38493.253906 267.213715 23460.914062 295.490265 19425.630859 323.272888 249265.640625 341.283325 215276.1875 416.31546 127867.296875 496.074158 20325.509766 508.691437 23776.966797 526.2677 19462.738281 560.405945 142605.5 565.805847 22726.648438 578.415466 6016918.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357609 PEPMASS=578.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(4-11-28(37)35-18-29(38)39)24-8-9-25-23-7-5-20-16-21(34-17-22(36)6-10-27(33)30(40)41)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=OQWUAHRMKADHLG-WUHXMPMFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357609 SCANS=181 55.054878 38600.855469 56.050251 16957.158203 64.264587 28833.5625 64.268356 192319.640625 67.054878 43702.664062 67.069656 12954.178711 73.670486 12081.342773 74.0242 14426.947266 76.040077 118222.929688 79.054878 30742.273438 79.761742 12601.130859 81.07058 113571.851562 82.065681 205299.03125 83.086014 45631.523438 84.081413 26620.048828 90.331169 11050.724609 91.054688 29371.097656 92.553047 65906.664062 93.070282 74664.78125 95.08606 143260.671875 97.294937 15812.125977 100.076187 169528.609375 105.070343 56868.882812 106.050583 13795.890625 107.085854 142838.03125 109.101372 95038.484375 112.076317 19965.707031 119.085541 86628.007812 121.101257 153299.84375 122.938347 12835.608398 123.080299 15346.234375 123.11692 36883.195312 128.070633 757006.5625 128.080368 28803.378906 131.085388 35948.464844 133.101105 110129.265625 135.116898 161520.734375 143.08548 26679.875 145.097 236108.1875 146.081329 98822.289062 147.116516 114837.070312 149.095749 15174.43457 149.132477 155105.625 151.112305 19937.794922 157.100861 25137.306641 158.081192 54832.726562 159.116684 134202.515625 161.132385 75903.6875 163.107651 282331.5 163.147842 77733.382812 165.126678 12982.458008 170.680786 11782.06543 171.117325 20559.703125 173.132446 47079.359375 175.110138 14685.657227 175.148102 43175.183594 177.127258 137577.515625 177.163498 29528.025391 184.096375 18003.798828 185.132721 33132.355469 187.148193 57709.605469 189.12709 13577.52832 189.1642 45890.527344 191.143097 44963.789062 199.148163 29255.447266 201.164032 30361.230469 203.179718 27549.46875 213.163589 57701.070312 215.179855 29522.474609 217.194138 22970.445312 221.155975 16123.06543 227.17894 38282.203125 229.193985 21440.636719 231.173462 20533.597656 238.143646 16629.248047 241.194656 45492.425781 243.212509 15794.619141 257.016205 12855.783203 259.207672 19712.669922 267.21286 15476.070312 297.255432 15316.814453 323.27298 125425.445312 341.282928 130152.09375 398.304077 17659.568359 416.315796 48453.515625 433.342407 29529.787109 489.463776 13482.779297 515.383545 25980.335938 560.406433 129932.867188 578.415955 3428238.0 579.418762 24656.582031 588.985168 14542.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016357610 PEPMASS=578.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(4-11-28(37)35-18-29(38)39)24-8-9-25-23-7-5-20-16-21(34-17-22(36)6-10-27(33)30(40)41)12-14-31(20,2)26(23)13-15-32(24,25)3/h19-27,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20-,21?,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=OQWUAHRMKADHLG-WUHXMPMFSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357610 SCANS=182 52.73682 13599.948242 52.965309 14394.115234 55.055038 93266.546875 56.05022 67980.085938 56.417 15067.523438 62.037201 18555.996094 64.025917 19461.365234 64.264572 43752.976562 64.268311 329005.03125 67.054779 76956.039062 69.070427 18892.957031 74.024162 70559.601562 76.036247 22436.240234 76.039993 274293.125 79.054779 53914.53125 81.070473 269506.625 82.060883 31083.664062 82.065666 534794.8125 83.086021 61835.992188 84.081284 72197.539062 91.054649 48147.609375 92.55249 96953.851562 93.070343 134776.96875 95.086029 273850.0625 97.065247 33521.726562 97.101593 27245.007812 98.277458 18071.892578 99.091904 28465.650391 100.07605 491601.3125 105.070213 165274.25 107.085732 278882.25 109.065437 25563.376953 109.101532 187479.359375 112.075813 21922.880859 113.835732 21938.859375 117.070129 25470.474609 117.411377 20687.4375 119.085854 119910.507812 121.101273 296669.3125 123.116676 69507.742188 127.087097 26768.970703 128.070618 1863265.5 131.085388 62826.324219 133.101089 176874.921875 135.080688 20488.90625 135.116714 339033.46875 137.096573 19961.771484 137.132278 21055.023438 143.085876 34874.808594 145.096939 633270.6875 146.081055 233058.8125 147.116577 203273.765625 149.096375 47956.863281 149.132217 322206.71875 151.111877 61939.628906 157.101242 46797.878906 158.080978 99841.21875 159.116669 226754.796875 161.132126 152746.609375 163.107483 770844.3125 163.147827 173462.453125 165.127625 34315.851562 171.116959 45745.820312 172.097382 36097.984375 173.13298 104921.648438 175.148193 105031.78125 177.127243 244758.953125 177.163483 67518.09375 185.132111 36398.609375 186.112747 21815.792969 187.147766 136528.609375 189.163025 101491.101562 191.143204 87134.898438 199.14798 73662.695312 201.163712 67372.851562 203.179382 81074.484375 205.159393 50379.386719 213.163391 118420.46875 215.179855 73045.179688 217.194839 46852.347656 219.174911 24538.400391 226.144089 31944.367188 227.179382 90095.085938 231.174591 50788.605469 233.189514 21678.708984 241.194672 69264.984375 243.211029 38519.28125 245.190521 39865.703125 252.158813 33471.039062 259.204803 38493.253906 267.213715 23460.914062 295.490265 19425.630859 323.272888 249265.640625 341.283325 215276.1875 416.31546 127867.296875 496.074158 20325.509766 508.691437 23776.966797 526.2677 19462.738281 560.405945 142605.5 565.805847 22726.648438 578.415466 6016918.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357611 PEPMASS=560.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C33H57N3O4/c1-22(8-13-30(38)36-21-31(39)40)27-11-12-28-26-10-9-24-20-25(35-19-7-5-6-18-34-23(2)37)14-16-32(24,3)29(26)15-17-33(27,28)4/h22,24-29,35H,5-21H2,1-4H3,(H,34,37)(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,32+,33-/m1/s1 INCHIAUX=VDJNITRQSLOYCQ-SSHAGVQMSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357611 SCANS=183 55.055012 341217.4375 60.045151 424579.875 62.26762 692592.9375 62.271179 6194224.5 65.06543 359801.5625 67.055038 523998.28125 69.070457 862547.625 72.044937 1251779.625 76.040009 2135473.25 79.054573 339452.1875 81.07032 1940568.5 83.085869 554017.875 86.096962 10674109.0 89.044037 312402.5625 91.054703 305554.59375 92.550201 2053010.875 93.07032 1346410.375 95.086037 2747047.5 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107.085876 3537337.5 108.278397 261947.328125 109.065163 416901.03125 109.101433 2194501.0 119.08564 1820638.5 121.101334 3944535.0 123.116386 480664.5625 128.106995 19097364.0 128.114471 232426.34375 131.08551 878054.6875 133.101059 2331112.5 135.116531 3247163.75 137.095947 332850.65625 140.107681 360123.03125 145.102203 1630126.5 145.133408 40339320.0 147.116837 2057033.125 149.132446 2853126.25 151.112 522957.0625 157.101349 717369.875 158.08139 1153028.5 159.116623 2250894.0 161.131897 1476064.375 163.111389 1234079.75 163.148331 1573526.375 171.116562 802703.875 172.097031 356409.71875 173.132355 1327741.875 175.147614 1089551.0 177.12709 3129638.75 177.162918 376196.4375 185.132538 565901.1875 187.147949 1099620.625 189.163773 699862.6875 191.1427 732603.25 199.146973 612751.625 200.12738 352957.53125 201.163422 848907.6875 203.178925 332978.9375 203.449554 354423.3125 213.163345 968453.5625 215.179123 476818.0 219.175812 441632.8125 227.179352 905283.75 241.19519 791519.3125 323.272461 1448120.125 341.283783 895089.6875 560.441345 97722840.0 561.442627 1794202.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357613 PEPMASS=563.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H50N2O7/c1-18(5-10-27(35)32-16-28(36)37)23-8-9-24-22-7-6-20-15-21(33-26(29(38)39)17-40-19(2)34)11-13-30(20,3)25(22)12-14-31(23,24)4/h18,20-26,33H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=WOLKAOVTILTCAS-YHGNXJSSSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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416.315308 1751565.75 503.34787 71395.960938 563.365234 4599778.5 563.450073 1249969.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357614 PEPMASS=563.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H50N2O7/c1-18(5-10-27(35)32-16-28(36)37)23-8-9-24-22-7-6-20-15-21(33-26(29(38)39)17-40-19(2)34)11-13-30(20,3)25(22)12-14-31(23,24)4/h18,20-26,33H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=WOLKAOVTILTCAS-YHGNXJSSSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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309.063049 79474.65625 320.22403 108292.789062 323.272644 2528283.5 334.238525 151929.265625 341.283112 2388097.0 341.324799 120983.304688 351.992462 89426.96875 398.304871 91486.34375 416.315491 2444568.5 441.627533 88810.296875 503.347351 715375.75 545.356262 236817.5625 563.368286 10663944.0 564.36731 99425.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357615 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 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175.112045 196382.421875 175.147797 850881.8125 177.127075 2460336.5 177.163589 596265.6875 179.143433 234098.0625 185.132339 572679.625 186.112564 220159.890625 187.14827 989210.3125 189.163788 1037624.8125 191.143326 737121.875 197.867401 160102.328125 199.148254 445277.0 201.16452 766290.625 203.143112 233962.296875 203.179642 490312.25 213.163177 1048601.75 215.179138 588418.1875 217.194809 272644.53125 219.173553 162399.671875 227.179688 561144.375 229.194977 342493.375 231.174698 482121.25 233.189377 223217.40625 235.946609 181898.4375 238.143066 255157.515625 241.195908 480943.9375 245.189819 196879.296875 252.159866 378611.5 266.174866 253757.828125 267.210022 238081.859375 323.272095 1946059.5 341.283234 1365745.125 346.614136 165931.734375 416.316101 719636.625 535.305908 253980.578125 535.389038 6086356.5 535.473816 236360.640625 535.584473 198864.15625 553.399109 35167716.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357616 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-19-25(35-20-30(37)23-7-5-4-6-8-23)15-17-33(24,2)29(26)16-18-34(27,28)3/h4-8,22,24-30,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,30?,33+,34-/m1/s1 INCHIAUX=ITHWDAFCLWYZPY-WOXJKAQMSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357616 SCANS=188 56.372749 3018.240723 61.488411 5265.192871 70.542801 2513.853271 72.081444 39007.003906 74.097122 28410.445312 92.552101 15009.920898 98.343811 2688.909668 100.076103 9730.110352 116.684883 2896.949707 118.31694 2680.403076 119.085587 4657.29541 134.598907 2936.564697 138.054886 3518.043945 156.138306 5296.273438 158.096161 4204.617188 186.054901 3577.187256 186.091202 4350.900879 191.322998 3517.287842 200.070206 3421.577881 202.087357 3398.610352 212.105133 3328.165527 267.996918 2811.825928 343.310638 3893.321045 416.257507 6883.76709 434.268005 10630.81543 452.281128 3979.474121 465.346924 3442.322998 489.345306 3498.294434 507.356903 64008.355469 553.399292 134662.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357617 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-19-25(35-20-30(37)23-7-5-4-6-8-23)15-17-33(24,2)29(26)16-18-34(27,28)3/h4-8,22,24-30,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,26+,27-,28+,29+,30?,33+,34-/m1/s1 INCHIAUX=ITHWDAFCLWYZPY-WOXJKAQMSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357617 SCANS=189 55.055069 137305.109375 55.19276 59659.304688 59.48764 215515.4375 60.1157 63406.289062 61.48539 114035.953125 61.48875 880714.25 65.238342 58581.042969 67.054832 249724.359375 76.03994 699243.75 79.054848 125895.085938 81.070427 597202.625 83.085876 148773.015625 91.054482 261534.375 92.553391 340660.25 93.07032 782328.3125 95.085968 924088.1875 103.054604 388214.03125 105.070122 297670.375 107.085823 913947.875 109.101593 630391.375 112.076157 103933.265625 119.085571 516488.875 120.080887 10313406.0 121.101212 788039.1875 123.080704 74689.085938 123.116623 166744.6875 125.095917 93969.40625 129.070282 75959.695312 131.085419 261004.875 133.100952 459495.53125 135.080414 81861.117188 135.116608 952800.3125 137.132202 90244.328125 138.091064 450890.84375 145.101151 458148.8125 147.116623 631672.625 149.09613 97820.0625 149.13237 749105.125 151.075409 242549.34375 151.111771 172133.4375 151.281326 78711.648438 157.101654 199288.53125 158.081131 190867.375 159.116745 680734.8125 161.132568 424569.625 163.111862 231007.734375 163.148254 446395.84375 165.127472 164739.078125 172.097748 93470.757812 173.132431 246175.78125 175.147934 271022.46875 177.127365 812163.375 177.164032 143873.90625 185.132111 151859.875 187.147903 236766.5625 189.1642 340910.96875 191.143127 306472.6875 199.148392 112719.976562 201.164032 163110.09375 203.141739 72761.96875 203.179749 181580.453125 205.15918 83732.390625 213.163635 299626.375 215.180099 170106.65625 217.157074 83808.335938 227.179245 148619.421875 229.195297 102362.25 231.175186 91152.101562 231.210037 87497.53125 233.1931 71129.351562 241.19487 172518.234375 245.189316 156838.734375 323.272766 527083.4375 341.282104 472436.59375 416.315399 144467.078125 535.30481 107781.5 535.388611 3682170.5 553.399048 16481482.0 554.40271 131764.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357618 PEPMASS=557.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=VUADKTHEWTZWRH-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357618 SCANS=190 51.039299 72281.617188 55.05481 4651.450195 55.494751 4619.084961 61.92556 48243.539062 67.054741 9823.660156 76.039978 60039.355469 79.054527 13561.353516 81.070488 54624.613281 83.085739 12350.188477 85.064819 11812.463867 91.05468 7909.77002 92.550133 35362.070312 93.070389 32156.361328 95.08609 53014.097656 95.667351 5655.307617 101.07132 44791.503906 102.054832 17554.701172 105.070107 27928.695312 107.085793 61911.546875 108.96875 4983.765625 109.101532 51407.367188 111.080612 7558.050781 113.808189 6899.494629 119.086357 31632.521484 121.101334 76376.03125 123.080338 7757.051758 123.116043 17246.548828 125.095703 6506.892578 126.090927 9429.972656 130.057159 5388.181152 130.064972 69489.992188 131.067841 20906.027344 131.084717 21371.017578 133.100906 48572.390625 135.11676 95674.5625 137.132156 6718.952637 138.090683 6145.105469 142.026276 204325.890625 143.085297 8910.331055 145.101196 38218.351562 147.116714 46705.980469 149.095383 8522.645508 149.132416 65315.867188 151.074387 9841.037109 151.111176 17226.173828 157.100296 10140.974609 158.080399 25795.445312 158.095673 30114.748047 159.098053 8922.261719 159.116791 53601.054688 161.132401 43766.332031 163.110962 18548.439453 163.147476 37372.539062 165.12619 7011.51709 171.115997 12705.451172 172.095657 7158.896484 173.131683 22556.910156 175.147339 17729.451172 177.112976 6611.946289 177.127151 65686.96875 177.16333 15895.905273 179.142212 5680.800781 185.131332 11248.109375 187.14888 27761.919922 189.163162 23697.255859 191.142212 20254.451172 199.147629 17127.025391 201.163055 17413.925781 202.086151 36304.351562 203.088638 26895.447266 203.178558 22820.226562 213.163849 29670.185547 215.179047 16127.514648 217.194992 13414.762695 227.179092 15551.987305 229.194122 9264.461914 231.173386 9199.484375 241.194611 22634.958984 243.211319 6191.612793 245.190262 8128.476562 265.156128 8715.476562 297.2565 8548.150391 323.272766 79715.078125 341.282684 61613.03125 384.324036 28362.123047 385.328217 6412.558105 416.315704 15747.161133 441.347229 124419.789062 459.357422 1272055.125 460.354828 31499.351562 482.302948 33866.722656 539.326111 16934.6875 557.334534 809328.5625 558.404419 22807.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016357619 PEPMASS=557.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=VUADKTHEWTZWRH-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357619 SCANS=191 51.037331 5656.675293 51.03957 17020.923828 51.96666 2298.806152 52.15757 2473.734619 52.37207 2761.774414 55.055222 3205.807129 56.050171 9575.963867 59.20174 2774.911133 61.636532 2470.424072 61.925999 21601.734375 67.05484 8433.158203 74.544838 3000.651855 74.73893 3454.388672 76.039948 25773.080078 79.054749 3657.400879 81.070412 21762.648438 83.085907 6444.82666 85.065033 5032.081543 90.303719 2884.743652 91.054787 6898.949707 92.550522 14422.745117 93.070488 19649.5 95.085953 29628.841797 100.076401 4579.496094 102.05526 80186.210938 105.070099 13946.510742 107.085693 30283.197266 109.101471 21752.554688 111.08017 3532.245605 112.07579 3911.902588 119.085487 16383.46582 120.080704 6431.00293 121.101311 39911.113281 121.974632 3147.371826 123.116966 10760.063477 127.601028 2978.915527 130.064819 22525.916016 131.068604 7721.045898 131.085541 8297.192383 133.100754 25417.554688 135.116791 33544.203125 138.091339 2890.216797 142.009476 3744.784912 142.018112 4089.229248 142.026245 184600.0 142.037918 5193.683105 143.085144 4684.102051 145.101059 15184.737305 147.116867 25000.056641 149.096191 7726.496094 149.132477 31337.003906 151.111664 5387.299316 157.100555 6863.991211 158.0811 13528.751953 158.095596 7107.510742 159.116364 19783.238281 161.13208 22108.287109 163.111267 9369.421875 163.147751 17631.316406 171.116669 7758.026367 173.132812 12483.321289 175.148087 12505.572266 177.126877 25702.236328 177.163391 8290.52832 185.132126 7400.960449 187.14798 9904.000977 189.127731 3556.799561 189.163818 9996.501953 191.143097 11493.181641 199.147461 7306.958496 200.032288 18357.4375 201.16391 12101.40332 202.085907 14442.443359 203.090012 12943.707031 203.179245 10240.697266 205.158463 3858.512207 213.163773 13354.59375 215.179169 7085.394531 217.158066 3631.758789 217.194885 5888.984863 224.127045 3153.706055 227.179169 12581.842773 229.195236 3583.804688 231.174408 7152.508301 241.195969 8420.505859 245.192032 5257.98584 248.174484 3525.574219 323.272491 39292.292969 341.28418 25415.3125 347.378601 3261.916504 358.309845 14990.853516 389.249725 4407.745117 413.194794 7336.813477 416.312134 14661.797852 459.308014 6465.247559 459.357178 340931.59375 539.328064 4710.206543 557.335327 450036.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016357620 PEPMASS=557.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37-38(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=VUADKTHEWTZWRH-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357620 SCANS=192 50.316231 2294.728027 60.075932 2704.637939 61.926182 32668.980469 64.717216 2969.88208 70.07093 2551.993652 73.324387 2619.49707 76.039902 4569.930176 89.544296 2485.355225 92.552422 14986.946289 93.070198 5066.654785 95.085999 4662.978516 105.070068 3538.159424 107.085373 6438.934082 107.222862 2862.056152 116.438187 3498.356934 119.085892 3060.441895 121.101372 3709.54248 130.06488 20053.019531 132.405319 2975.955078 133.10141 3451.059082 134.872314 2770.697998 137.344833 2753.525635 141.205948 2906.992188 143.07341 5803.666016 143.085159 4392.074707 145.100739 4634.625488 147.117371 4788.353027 151.075409 3203.165527 154.064972 26441.402344 156.080551 11759.74707 159.117508 5092.36084 164.640976 3001.033447 167.072479 5753.042969 168.080734 22982.716797 170.05957 14111.689453 170.096451 11184.845703 178.254593 3533.106201 180.900665 2948.314453 184.075806 18198.013672 187.147171 3903.779785 194.095474 4044.670166 196.075302 17859.503906 198.091934 15337.600586 208.111908 10931.40625 210.091827 5197.052246 220.112167 3057.486328 222.091217 9521.208008 224.91507 3197.025391 236.10643 13919.40918 248.106995 9138.220703 304.850403 3230.731201 357.79422 2926.67334 358.214783 4407.881348 364.295532 3104.667725 384.233307 4495.9375 398.246826 5763.312988 445.310028 3707.450928 457.731476 4058.639648 459.364502 3381.095703 464.295319 3544.444824 482.304779 42346.273438 489.27063 10688.010742 500.31427 9404.637695 513.346985 25414.474609 557.336304 613383.25 558.342468 4620.564941 END IONS BEGIN IONS TITLE=CCMSLIB00016357621 PEPMASS=601.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H49N2O9P/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(27(35)36)16-40-41(37,38)39)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)(H2,37,38,39)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=JMLWTFZIPITHMH-ZBLWHQDVSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357621 SCANS=193 55.05521 14542.62793 55.92474 14644.676758 55.9277 48414.601562 57.800789 4711.800293 58.465221 5208.794434 59.42313 4535.635254 66.810623 12314.1875 66.814087 18976.630859 67.055237 14198.884766 69.070877 8066.959961 70.029663 5394.311035 76.040009 138611.484375 76.044128 9989.109375 79.055229 22431.263672 81.070427 65025.871094 83.049767 6447.722168 83.08651 15366.291992 85.065651 17550.236328 88.032059 10293.140625 88.039864 580461.6875 91.055161 17826.943359 92.548248 19227.066406 92.554871 25627.095703 93.070297 56119.421875 95.085938 109032.59375 95.091293 7189.634277 105.070152 50227.664062 107.085854 93976.59375 109.06575 5878.558105 109.101517 91581.851562 109.108757 5777.749023 111.0811 14823.283203 119.085548 56576.160156 121.101227 105531.890625 121.108849 7460.749023 121.616692 5694.978027 123.080803 12580.670898 123.117027 29616.90625 125.096474 11331.504883 126.091904 8021.00293 127.258247 5657.491211 131.085526 33034.492188 133.101013 66769.554688 135.080948 8744.917969 135.116699 139289.96875 135.125977 10156.603516 137.096893 13382.381836 137.13324 8851.787109 140.010956 11350.257812 143.085648 13152.182617 145.061508 26661.478516 145.100876 48887.917969 147.116638 78479.289062 149.096451 8782.163086 149.132294 103857.78125 149.142639 7782.241699 151.076111 7314.588379 151.112289 25893.681641 157.101776 16791.214844 157.730301 6360.432617 158.081009 41337.78125 159.116882 88616.335938 161.132156 70086.328125 163.111191 30881.03125 163.148224 67920.023438 165.127731 19296.839844 171.117203 24755.949219 172.09758 12973.892578 173.132553 49066.652344 175.112488 6231.517578 175.14743 38172.945312 177.127228 84736.75 177.163559 38275.214844 179.143784 10605.524414 185.133011 26654.601562 186.016083 327462.4375 187.148056 48006.691406 189.163391 51502.058594 191.142532 33709.0 198.112137 8035.398926 199.147324 30854.914062 201.164978 22011.244141 203.179138 30010.378906 205.159393 19490.771484 213.163528 56385.105469 215.179062 29464.916016 217.159378 11159.555664 217.195343 25248.603516 219.175293 12815.165039 226.144257 13507.637695 227.179535 39702.957031 229.194901 12414.729492 231.174255 19804.707031 240.158875 7782.963867 241.194443 43519.554688 243.210037 13238.239258 245.190201 15983.999023 252.160187 20079.390625 253.194672 12356.064453 254.174637 14243.138672 259.206299 11438.032227 280.193359 9385.548828 299.273956 9115.894531 323.272858 188669.578125 323.309784 11268.831055 341.283356 172965.328125 398.30838 8090.833008 416.31546 210246.078125 428.314697 32479.845703 468.488647 6583.774902 485.336761 67961.890625 503.347321 1121895.125 504.349854 18171.296875 526.291077 25509.169922 583.321167 10203.231445 601.32373 382541.25 601.39856 12556.068359 602.325806 12588.172852 END IONS BEGIN IONS TITLE=CCMSLIB00016357622 PEPMASS=601.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H49N2O9P/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(27(35)36)16-40-41(37,38)39)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)(H2,37,38,39)/t17-,18-,19?,20+,21-,22+,23+,24+,28+,29-/m1/s1 INCHIAUX=JMLWTFZIPITHMH-ZBLWHQDVSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357622 SCANS=194 51.15094 4839.509277 55.92725 7701.213867 56.100842 2606.00708 62.886669 2533.031006 67.054863 6961.483398 76.036346 2371.525146 76.039917 24425.003906 78.677353 2891.999756 81.070213 15095.09375 86.085716 3548.67627 86.610313 3053.632812 88.03981 175643.453125 88.044739 3259.533447 91.054543 7645.384277 92.548752 9638.431641 92.55471 6995.463867 93.070503 15226.341797 95.085861 20788.341797 104.923149 2937.762451 105.069809 9242.154297 107.085739 26024.027344 109.101212 16586.453125 119.08548 13912.773438 120.081131 3766.974121 121.101273 16135.513672 123.079857 4753.921387 123.116493 5728.102051 131.085205 9170.473633 133.100784 12765.680664 135.116806 30809.585938 142.025864 7015.616699 145.100998 11711.238281 147.116898 17592.943359 149.132355 17463.921875 151.075104 20674.902344 152.078629 7071.034668 157.101166 5753.0625 158.080948 9298.898438 159.116501 19553.462891 160.120163 3719.080811 161.131882 17111.818359 163.111664 6360.059082 163.147781 12287.101562 173.132629 7452.900879 175.111145 3530.490723 175.148117 8917.856445 176.173004 3353.549561 177.12648 20955.998047 177.161987 3722.218506 185.132965 5049.754883 186.002991 4161.167969 186.015869 151038.953125 186.032867 5944.464844 187.148468 8578.980469 189.163483 6377.094727 191.14241 7927.755859 199.147461 7467.69873 203.179062 5992.811035 205.158783 5717.188477 213.163574 11979.202148 215.178894 7674.622559 217.194733 7020.401367 227.178116 9342.945312 240.157959 4068.96167 241.194687 6194.989746 251.216232 3204.148193 252.159348 7041.962402 323.272034 36500.300781 324.277802 3651.294434 341.283569 31649.107422 342.287109 3735.653076 416.314728 45933.90625 442.347015 6762.36084 459.357544 8469.28125 460.298676 5554.904785 460.360321 86521.617188 467.289459 3917.065186 503.34726 105643.226562 558.338684 25317.111328 601.307312 61188.734375 601.416931 28308.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016357623 PEPMASS=615.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O9P/c1-17(5-10-25(33)31-16-26(34)35)22-8-9-23-21-7-6-19-15-20(32-27(28(36)37)18(2)41-42(38,39)40)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32H,5-16H2,1-4H3,(H,31,33)(H,34,35)(H,36,37)(H2,38,39,40)/t17-,18-,19-,20?,21+,22-,23+,24+,27+,29+,30-/m1/s1 INCHIAUX=OXECOPOCYBGSHC-HKJPTETPSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357623 SCANS=195 55.055031 54678.722656 56.050301 346327.0625 57.481579 36308.171875 57.484718 188688.4375 62.91785 18268.880859 67.054932 48804.882812 68.371094 26974.085938 69.07045 33159.523438 76.039963 339464.40625 79.05481 56557.101562 81.070427 194332.546875 83.086159 64838.507812 84.045029 85033.320312 85.0653 36866.640625 91.054611 35171.414062 92.54789 21027.533203 92.552917 88878.3125 93.070396 183747.984375 95.085861 268414.40625 102.055267 2924380.5 105.070068 98400.375 107.085709 299751.1875 109.101341 211341.140625 111.080818 40858.121094 119.085617 136136.21875 121.101227 347793.625 123.080818 26060.535156 123.117264 59466.535156 131.085587 104539.648438 133.101151 186672.796875 135.116699 338376.21875 137.096436 37169.671875 138.535065 19990.113281 143.085968 41618.894531 145.100967 163919.953125 147.116821 203118.5625 149.096802 27321.011719 149.132233 250573.09375 151.111862 48454.910156 152.017258 18734.972656 157.101562 53445.914062 158.080978 121831.03125 159.116486 194918.765625 161.132294 181769.875 163.111542 104208.859375 163.147888 203923.921875 165.127533 40481.410156 171.116608 51786.667969 172.096466 40985.316406 173.131699 129095.59375 175.148071 124930.46875 177.127258 243475.875 177.163269 51201.730469 177.982407 21013.285156 179.143463 27127.134766 185.132828 41371.578125 187.148682 133259.828125 189.163437 129903.023438 191.142868 73592.101562 194.792923 23689.046875 198.824188 19599.521484 199.147934 75099.648438 200.031631 892799.8125 201.163681 113347.703125 203.180008 83393.992188 205.158371 33775.308594 213.163483 145128.015625 215.17984 79137.46875 217.193863 43085.957031 219.173141 36708.875 226.144974 26150.039062 227.178635 79350.554688 229.19574 47767.019531 231.174225 54236.046875 231.20903 26039.806641 238.142197 25411.609375 240.159393 40100.351562 241.195236 82322.65625 243.210876 31577.605469 245.190887 31204.976562 252.160156 56263.386719 267.209259 25652.214844 306.206848 28479.087891 323.272949 392440.90625 341.283081 249589.515625 416.315887 265460.59375 499.351318 32402.439453 517.362915 3603310.5 518.369934 46035.484375 615.338806 514953.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357624 PEPMASS=615.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N2O9P/c1-17(5-10-25(33)31-16-26(34)35)22-8-9-23-21-7-6-19-15-20(32-27(28(36)37)18(2)41-42(38,39)40)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32H,5-16H2,1-4H3,(H,31,33)(H,34,35)(H,36,37)(H2,38,39,40)/t17-,18-,19-,20?,21+,22-,23+,24+,27+,29+,30-/m1/s1 INCHIAUX=OXECOPOCYBGSHC-HKJPTETPSA-N PUBMED=3-oxo-glycolithocholate_P8_A3_batch3.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357624 SCANS=196 50.352001 10554.623047 53.37191 9579.712891 55.055012 31229.734375 55.483528 10196.663086 56.050331 258830.734375 57.085941 9788.746094 57.481628 50399.382812 57.484749 339014.03125 62.328991 10517.845703 67.054993 85087.320312 67.868927 9537.755859 68.370796 20896.722656 69.07061 54929.390625 72.1315 11998.342773 74.060799 11442.719727 76.039993 443289.25 79.054947 58399.8125 81.070503 314347.65625 81.074471 9036.460938 83.086067 68680.15625 84.044891 85186.59375 85.065422 45894.035156 91.054932 64198.546875 92.494423 11923.745117 92.550247 56580.480469 93.070282 227664.15625 93.075859 18814.779297 95.079697 13160.353516 95.085953 396346.25 97.064507 11227.308594 97.10154 34264.234375 98.454193 11642.829102 102.05529 2239680.5 105.070137 172074.953125 107.085777 376843.59375 107.093117 14807.28418 109.065086 26177.658203 109.101463 286095.03125 111.08078 43086.429688 112.075958 39747.898438 114.055161 12687.121094 117.070053 28311.894531 119.085739 226542.328125 121.101311 370536.09375 123.080559 47226.890625 123.116707 85684.085938 125.09655 36320.585938 129.069901 17049.078125 129.338455 18339.429688 131.085602 112610.242188 133.101074 296046.21875 135.080124 16192.256836 135.106293 14557.90332 135.108551 9764.390625 135.116669 507503.6875 137.096146 37758.59375 137.132217 31518.923828 138.091431 28360.386719 139.111618 14998.55957 143.085587 36739.367188 145.100998 225306.75 147.116608 290811.40625 149.095932 43754.640625 149.132324 373650.8125 151.112061 73937.820312 152.10643 17169.523438 157.100708 93224.296875 158.080872 155416.796875 159.076187 152385.34375 159.087051 14222.242188 159.116653 307592.34375 161.13237 277414.9375 163.111557 127779.921875 163.147842 261635.6875 165.127335 61066.367188 171.116806 86562.484375 172.096878 45768.964844 173.132278 161721.609375 175.112244 20405.916016 175.14772 140110.328125 177.127106 396384.09375 177.163116 100701.96875 179.143295 36512.929688 184.097427 27338.869141 185.132416 84581.6875 186.112503 33327.519531 187.14798 210164.46875 189.126999 23362.037109 189.163651 149120.640625 191.142822 148620.546875 191.179901 13576.484375 193.159531 17402.910156 198.112411 24445.144531 199.148071 97416.828125 200.031479 269828.96875 201.163361 117132.226562 203.143051 23181.050781 203.179672 115707.367188 205.158203 74229.234375 205.196457 14717.553711 210.110962 14292.932617 211.146835 17102.261719 212.128098 18059.363281 213.163452 215752.734375 213.183365 14456.951172 215.179108 135900.609375 217.159012 36307.875 217.194229 79142.03125 219.174332 51010.1875 224.12796 21991.390625 226.143814 34908.710938 227.179047 148815.5625 229.195374 61369.929688 231.174515 69337.984375 231.210739 19568.820312 233.189499 29883.912109 238.143921 41703.007812 239.179947 27969.683594 240.159271 46393.792969 241.194458 126429.234375 243.210876 41335.496094 245.19043 45933.632812 245.227097 23148.753906 247.20488 12132.758789 252.160004 63313.371094 253.19455 17386.089844 254.175766 17364.017578 255.210709 33862.511719 259.205994 35471.464844 266.17514 35763.488281 267.210266 44752.453125 281.227936 17737.369141 297.257782 16173.463867 299.274078 13321.282227 306.205231 25816.935547 306.728607 14307.280273 308.222137 14939.538086 313.290924 13480.188477 320.075897 12569.381836 320.22113 24805.537109 323.272827 503590.59375 334.239044 23012.742188 341.283295 419666.5625 342.288635 15562.282227 416.315033 347260.875 442.330078 135792.421875 471.358368 51300.296875 473.373657 32726.425781 499.3526 201870.171875 517.204468 51526.050781 517.363037 6573378.0 518.366638 173648.0625 615.338806 456672.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016357625 PEPMASS=512.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=JCWZJABTDKGVTM-PTCGHBSUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357625 SCANS=197 55.055141 10042.058594 55.596298 5760.086426 56.11087 5196.535645 56.926159 30116.583984 58.104481 5683.841797 67.054947 32960.945312 69.07058 15219.589844 74.932739 6436.006836 79.055122 20269.589844 80.049957 9586.625 81.070503 196383.1875 83.086014 45797.300781 85.361557 6240.135254 91.054764 7776.332031 92.55336 30549.550781 93.070396 57567.699219 95.085968 268168.3125 97.065292 9198.794922 97.101624 29566.003906 99.043877 10275.231445 101.060051 19618.853516 105.070328 14666.512695 107.085739 116499.835938 108.044533 8933.828125 109.095734 5617.79248 109.101463 231621.640625 109.108994 10886.06543 109.346313 6541.44043 111.118294 6824.319824 115.075607 21495.537109 119.085358 36337.542969 121.101303 263840.0 123.080421 12763.368164 123.116867 117771.78125 124.842072 8611.785156 127.075462 13946.455078 131.085968 13858.554688 133.101166 55763.660156 135.080948 20378.439453 135.10611 12388.810547 135.116714 434228.28125 136.017593 19988.072266 136.039185 2619505.25 137.09613 12758.068359 137.132065 67245.429688 139.075211 8351.579102 141.09137 18386.710938 145.101074 28114.853516 147.116562 70076.515625 149.095886 37405.40625 149.132355 489376.21875 151.111679 55030.066406 151.148026 27335.058594 153.090988 45087.457031 154.024109 21889.388672 154.049683 2912910.0 155.106506 17293.914062 159.11644 34837.238281 161.132538 75501.5 163.111877 52962.199219 163.147827 357517.03125 163.161957 9521.571289 165.12735 24410.746094 165.163712 10223.482422 167.10643 76095.0625 169.121902 23578.697266 171.116684 7743.607422 173.132217 25562.591797 175.111664 12140.541992 175.14772 60429.324219 177.127304 137680.515625 177.163406 162053.71875 179.107468 10844.987305 179.142685 9186.05957 181.12207 125636.15625 185.131958 10525.060547 187.147629 61988.210938 189.127853 12011.922852 189.163513 115170.585938 191.142944 41040.6875 191.178482 40932.273438 193.122543 27834.636719 195.137878 247608.65625 199.148666 13043.263672 201.162613 39439.714844 203.143402 10410.987305 203.179428 125676.414062 205.15889 66756.546875 205.194763 21000.896484 207.137802 20078.738281 209.153458 128167.976562 213.164047 24392.478516 217.156982 11305.567383 217.194656 86439.015625 219.17395 54694.625 219.211166 20235.507812 221.153564 23835.636719 223.168976 43439.617188 227.179337 20827.759766 231.174332 28615.734375 231.209625 52160.84375 235.169373 67526.539062 237.184967 29442.054688 241.194199 20077.453125 245.189423 27490.226562 245.226395 53451.464844 246.270844 7628.246094 249.184494 178057.03125 259.205627 23677.568359 259.241364 13791.169922 263.199982 138841.953125 275.203674 9194.350586 277.216125 52262.488281 289.216064 19182.423828 299.272522 13361.616211 303.232452 25556.369141 323.272156 81335.875 341.283112 84179.9375 359.246918 9485.5625 359.293762 798672.625 512.336365 617541.0625 512.415527 14960.956055 END IONS BEGIN IONS TITLE=CCMSLIB00016357626 PEPMASS=512.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=JCWZJABTDKGVTM-PTCGHBSUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357626 SCANS=198 51.489052 2213.493896 53.975361 2288.276123 54.829441 2237.995605 54.92474 4303.10791 56.926121 14154.591797 58.826141 2051.02002 66.128418 2333.479248 82.986511 2640.311279 89.060028 2472.463623 92.54892 7841.864746 92.555008 4952.674805 95.085968 5181.318848 104.245667 2928.553467 109.101372 4575.316406 121.100868 5578.964844 123.117233 4037.053711 123.283577 3054.85083 133.085602 3860.7854 135.116501 11381.310547 143.9048 2698.455566 149.132294 6975.51416 154.049728 110207.015625 156.065491 3119.637939 228.232315 5208.804688 256.263184 16716.166016 283.262268 15352.097656 318.157959 3441.991455 327.200531 5012.125977 494.325226 90420.476562 512.255127 5000.398438 512.335632 253280.484375 512.499084 22851.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016357627 PEPMASS=512.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=JCWZJABTDKGVTM-PTCGHBSUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357627 SCANS=199 50.785622 2048.518311 56.925961 6824.476562 57.88176 2396.977051 58.56176 2734.232422 60.422321 2365.998047 64.784561 2289.843018 81.070374 11781.288086 83.086403 2592.554443 84.138107 2727.10791 88.161499 2528.534668 88.29969 3059.98291 92.548759 6943.642578 92.554817 6483.495117 93.069908 2977.787598 95.085747 15478.646484 107.085808 7006.774902 109.101418 11656.00293 120.999451 2719.629639 121.101067 13330.795898 123.116417 8214.46582 128.425964 3260.673828 133.100586 3264.868408 135.116745 24842.359375 136.028549 3084.163086 136.039185 108650.523438 147.117126 6039.310059 149.132324 31980.884766 151.111008 5769.808105 152.705673 3152.804688 153.090652 3806.452148 154.049683 146803.71875 161.131699 5824.985352 163.147766 22602.787109 167.106033 6689.183105 177.127625 7200.573242 177.163361 9907.580078 181.122147 7300.234863 187.14917 3754.424561 189.163422 6867.994629 195.138214 15041.504883 199.151352 2874.96167 203.178757 8219.450195 205.158249 5213.946777 209.123001 2856.514648 209.154404 4958.359375 245.225967 3972.773926 249.185135 11917.592773 263.201691 7476.67041 277.216278 3018.220703 291.11322 2985.741943 311.047302 3249.997314 323.273773 4774.937012 359.293488 45805.941406 375.806305 3213.809814 441.419769 3182.572021 512.336487 114677.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357628 PEPMASS=534.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=JCWZJABTDKGVTM-PTCGHBSUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357628 SCANS=200 59.368641 25710.066406 61.31945 2873.117432 75.564651 3098.98999 76.488693 2845.51416 86.43515 2461.230225 90.431953 2795.725098 92.549789 20505.759766 92.556236 6940.526855 109.101952 3366.608154 153.305573 3222.491211 158.083954 2781.16333 158.591965 2784.354248 162.860962 2813.382812 176.031677 192143.578125 183.534225 2804.701416 244.155792 2696.296631 381.276733 8645.459961 393.496185 3671.249512 534.31842 475857.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357629 PEPMASS=534.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(O)cccc5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(7-12-27(34)35)23-10-11-24-21-9-8-19-17-20(32-28-22(29(36)37)5-4-6-26(28)33)13-15-30(19,2)25(21)14-16-31(23,24)3/h4-6,18-21,23-25,32-33H,7-17H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=JCWZJABTDKGVTM-PTCGHBSUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357629 SCANS=201 59.365311 25862.615234 59.368641 213019.78125 65.571114 4744.14209 92.551323 28484.154297 133.576813 9662.587891 136.434982 5127.961914 139.514496 5892.129883 149.131836 5804.731445 176.031631 607427.6875 194.042145 8596.007812 216.138672 5664.651367 244.070282 5649.216797 316.692719 6305.612793 381.274689 8915.399414 443.340729 7054.653809 477.493134 6265.938965 534.149536 24419.857422 534.318542 3863043.5 534.448914 16856.009766 534.488464 25472.361328 535.31958 11541.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016357630 PEPMASS=530.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-aminoorotic _Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43N3O6/c1-15(4-9-22(33)34)19-7-8-20-18-6-5-16-14-17(10-12-28(16,2)21(18)11-13-29(19,20)3)30-23-24(26(36)37)31-27(38)32-25(23)35/h15-21,30H,4-14H2,1-3H3,(H,33,34)(H,36,37)(H2,31,32,35,38)/t15-,16-,17?,18+,19-,20+,21+,28+,29-/m1/s1 INCHIAUX=AGARAZVAHOWLOQ-DUTKUNAYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357630 SCANS=202 52.09848 2485.097168 59.269859 2234.924561 81.070412 12169.59668 92.547737 4153.055664 92.554131 12160.902344 93.070061 4619.852539 95.086128 14541.892578 107.085587 9889.470703 109.101433 12492.142578 115.92263 2964.38916 121.101257 17324.828125 123.116791 7765.725586 128.045471 9458.106445 133.085342 2803.778564 135.116806 26923.900391 140.154709 2523.658203 145.100555 3243.297607 147.116333 5582.17627 149.132309 29093.267578 151.112366 4849.22168 151.148453 2806.091309 153.090485 4016.476562 161.132187 3072.56958 163.148102 18760.683594 165.123138 2540.798096 172.03508 170795.546875 172.050064 6404.287109 177.127502 8042.148926 177.16333 14584.026367 181.122147 5553.01123 189.163239 6815.995117 191.142838 3329.700439 191.177994 3530.171387 195.137985 19744.640625 203.17865 8243.344727 205.158005 4221.83252 209.153046 7526.969727 217.194717 8917.977539 219.175186 3198.892822 219.402603 2900.111084 220.605408 2752.152832 223.16716 2710.307861 231.209885 3287.434814 233.588852 2730.556885 235.168716 5219.36084 249.184998 12683.835938 259.203094 3000.767334 263.199585 9355.381836 272.609802 3177.230713 277.215088 2988.850342 303.231995 4699.480957 323.273438 9409.860352 341.281616 4185.198242 359.294189 59547.699219 416.943207 2946.01709 530.316589 4143.031738 END IONS BEGIN IONS TITLE=CCMSLIB00016357631 PEPMASS=530.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-aminoorotic _Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5c(C(=O)O)[nH]c(=O)[nH]c5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43N3O6/c1-15(4-9-22(33)34)19-7-8-20-18-6-5-16-14-17(10-12-28(16,2)21(18)11-13-29(19,20)3)30-23-24(26(36)37)31-27(38)32-25(23)35/h15-21,30H,4-14H2,1-3H3,(H,33,34)(H,36,37)(H2,31,32,35,38)/t15-,16-,17?,18+,19-,20+,21+,28+,29-/m1/s1 INCHIAUX=AGARAZVAHOWLOQ-DUTKUNAYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357631 SCANS=203 67.60466 2275.064697 81.070312 8482.667969 92.548927 7344.537109 92.554947 4672.340332 95.085732 9950.001953 107.085876 3406.588867 109.101692 4392.514648 121.101311 5670.700684 123.117126 3306.981689 128.045242 6515.15332 135.11644 12927.514648 144.703659 2707.158691 145.331818 2966.420898 147.116409 4541.209473 149.132339 19015.257812 151.111771 3874.325684 155.971237 2914.059326 163.148087 9610.961914 163.63327 3151.141357 172.024063 2571.302246 172.035019 87386.78125 177.126785 3247.576172 177.163437 5408.084961 181.121933 4711.0625 181.816727 3298.209229 189.163574 6332.806641 195.137604 7489.157227 201.127228 4012.883301 209.153152 5054.448242 213.991196 3205.254639 249.184265 7087.339355 263.201691 5521.800781 265.062073 2912.985596 277.216644 3482.445557 341.284302 3772.530518 359.292664 33459.816406 408.19986 3140.102539 END IONS BEGIN IONS TITLE=CCMSLIB00016357632 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C26H44N2O3/c1-16(5-10-24(30)31)21-8-9-22-20-7-6-18-15-19(28-27-17(2)29)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23,28H,5-15H2,1-4H3,(H,27,29)(H,30,31)/t16-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=LONXLJMLGLWWCY-HKIYFDAASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357632 SCANS=204 50.71212 504276.90625 57.045582 1502108.25 60.961601 762247.1875 67.055138 1350459.0 75.056007 108418992.0 76.899033 567121.8125 81.070534 7413523.5 81.224678 556764.9375 83.086166 3313900.5 92.550323 2716463.5 93.070374 2197696.75 95.085983 11326683.0 97.101936 633028.75 101.060379 1059570.0 101.957649 635929.875 105.070221 595352.8125 107.085876 5403848.5 109.101402 9910237.0 115.075607 1425006.625 117.554626 487147.65625 118.452927 571962.75 119.085533 1224151.125 121.101433 11209720.0 123.116951 5636013.5 127.074944 654003.5625 133.101166 3133194.75 135.080399 1027782.125 135.108215 487819.5 135.116791 19739726.0 137.096573 1416816.75 137.132523 2501137.75 145.101456 1017452.0 147.116913 2531315.5 149.095947 1218399.375 149.132477 22715440.0 149.144699 1115503.75 151.112091 1632421.875 151.148422 1171264.625 153.091003 1771706.125 159.116409 1444077.0 161.132004 2919885.25 163.112228 2193790.0 163.147888 17488984.0 165.127106 1191811.5 167.106491 1754718.25 169.12207 979670.9375 173.132202 1358583.125 175.1483 2652654.5 177.127182 5028577.5 177.163437 7538885.5 179.141739 525798.75 181.121735 5503429.5 187.148056 3280827.5 189.163513 5398543.0 191.143616 1864364.875 191.179718 1754884.75 195.137863 12461582.0 201.163773 1122515.0 203.179306 6226730.0 205.15947 2554365.25 205.193695 744786.125 207.138824 925438.8125 209.153091 5395816.5 213.16333 1244885.125 217.194534 4089226.75 219.17424 1695644.75 219.211456 1065038.75 221.153915 967545.5 223.168976 2170046.25 227.179153 934233.375 231.174042 1619421.25 231.210587 1914230.125 235.169113 3056891.0 237.182983 1363055.25 241.194595 745215.9375 245.188904 1132808.0 245.226303 2344870.75 249.184799 8829967.0 259.204895 905942.75 263.200775 6506415.5 270.010895 634269.1875 277.2164 1896982.125 303.232147 1112220.375 323.272064 3726761.5 341.284363 2340942.25 345.058167 659276.4375 359.293701 32663152.0 359.339233 1222391.5 433.34201 76221568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357633 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C26H44N2O3/c1-16(5-10-24(30)31)21-8-9-22-20-7-6-18-15-19(28-27-17(2)29)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23,28H,5-15H2,1-4H3,(H,27,29)(H,30,31)/t16-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=LONXLJMLGLWWCY-HKIYFDAASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357633 SCANS=205 53.32885 44594.179688 54.340961 39204.59375 55.055271 69861.460938 57.045521 161655.53125 67.055 276699.03125 69.070549 112574.726562 75.047234 86734.820312 75.055977 17892702.0 75.064697 86221.601562 79.054771 111222.8125 81.07048 1585945.125 81.074303 50131.757812 81.762016 48364.214844 83.086151 689298.0 85.065323 68601.304688 91.055283 83848.414062 92.552994 237747.0625 93.070213 476876.90625 94.837997 43763.679688 95.079773 74571.109375 95.081596 47499.453125 95.085983 2359411.0 97.065308 123759.304688 97.1017 162196.921875 99.04451 118210.34375 101.060127 187980.765625 105.069977 143190.046875 107.078773 41897.230469 107.085747 1238200.375 107.092484 93986.53125 109.090134 68435.171875 109.101479 2321736.0 109.10907 97213.140625 111.117088 112626.765625 115.07621 121591.210938 119.085777 215341.96875 121.10128 2321262.5 123.081169 64304.542969 123.116966 1008431.3125 127.075378 198492.171875 129.091217 76577.242188 131.085648 155841.671875 133.101135 702068.6875 135.080566 199487.28125 135.106171 139315.109375 135.116714 3919282.0 137.096359 147894.65625 137.13237 493464.8125 139.075577 133511.9375 141.09079 174396.625 145.101501 225074.625 147.116562 743772.6875 149.096451 319690.71875 149.122604 70156.210938 149.13237 4558201.5 151.111694 559151.8125 151.148071 260788.09375 153.090775 315292.6875 155.10672 74607.554688 159.116974 452478.15625 159.44046 54161.960938 161.132004 654197.3125 163.111649 381059.21875 163.137192 46141.5625 163.147903 3097187.0 163.16188 104643.820312 165.091049 54327.796875 165.127487 119195.234375 167.106644 515082.78125 169.122208 115216.914062 173.132339 251227.28125 175.112045 74643.023438 175.147766 629227.5625 177.127518 820851.5 177.163559 1429643.5 179.106659 81412.171875 179.142593 60584.164062 181.121979 1073544.75 181.136276 95471.84375 185.13298 62852.222656 187.148163 522645.125 189.127396 90578.367188 189.163467 1074276.625 191.142654 307021.9375 191.179245 281186.78125 193.122452 171783.578125 195.137756 2412696.0 195.155685 98273.5 199.148468 147311.046875 201.163864 330945.03125 201.18013 48778.59375 203.14357 74224.460938 203.179184 1212614.375 205.158981 543356.125 205.195221 168683.078125 206.023438 62611.574219 207.137894 273422.53125 209.153152 996059.0 213.164017 313134.6875 217.159195 151066.40625 217.194839 863132.3125 219.173584 345719.34375 219.210876 157420.265625 221.153717 321071.5 222.398087 57077.125 223.169418 471148.78125 227.179398 255565.890625 229.195068 93754.953125 231.174622 310512.28125 231.210846 325634.5625 235.168793 663005.875 237.185043 191591.28125 241.194321 267486.3125 245.190109 176410.8125 245.225433 418548.21875 249.184479 1482159.0 259.20578 273583.8125 259.242798 90205.75 263.200165 1330095.25 267.211304 68137.679688 275.201508 81448.84375 277.215607 550371.0 289.217438 149219.71875 303.231018 288483.5 317.245575 83897.742188 323.273163 1031989.1875 341.283295 535700.6875 359.293823 6430580.0 397.321381 537746.375 411.211365 65594.992188 415.331299 1155554.0 433.341919 14194858.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357634 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=VUSSAOWUDZVBCT-HKQZJSCESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357634 SCANS=206 52.038212 3298.104736 61.921871 2190.28833 75.088852 2507.275391 81.070374 3317.770996 85.160698 2365.697754 92.552063 12946.418945 93.070297 2642.521729 95.085854 3960.138672 102.149033 2492.597168 109.101227 5068.963379 110.060188 3429.169189 121.101089 7569.028809 124.066551 3719.238037 124.075783 90493.289062 124.082542 1384.533325 135.116608 12631.073242 149.132401 7805.71582 151.111877 3177.305176 163.148056 6061.365234 175.147644 4042.322754 177.126572 3536.794434 185.8508 3012.627686 189.163544 6187.135742 189.595261 2608.368408 337.459137 2818.773438 345.279022 9601.083008 370.87204 2717.487305 382.256134 3112.754395 386.530823 2857.023926 397.309296 5893.404785 460.333649 3227.062256 468.346771 53067.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016357635 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=VUSSAOWUDZVBCT-HKQZJSCESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357635 SCANS=207 52.03582 4867.492188 52.038509 20790.226562 82.718987 2371.121582 92.551422 13409.74707 107.086113 2562.905518 109.10096 2746.17627 110.060539 3960.694336 117.433723 2325.155518 121.101379 5328.400879 122.060181 6717.747559 124.878937 2406.381104 129.157227 2355.029297 135.11702 4544.260742 139.952805 2930.911865 147.117065 3177.726074 149.1315 3034.128662 163.147003 3561.05542 177.127914 3878.254639 195.137711 3093.457031 199.854828 2634.197021 250.378845 2974.675781 269.427917 2886.612305 317.61557 2962.714844 390.696747 3521.713379 397.31073 5121.658203 398.958344 2711.317627 463.902802 2811.168945 468.34668 454604.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357636 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=VUSSAOWUDZVBCT-HKQZJSCESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357636 SCANS=208 52.03574 5784.120605 52.038391 33090.9375 69.600609 2718.922363 92.552673 14201.217773 97.06636 2400.379639 109.101486 2711.09668 116.774269 2484.147461 122.060204 10382.149414 150.416245 2391.04541 187.194931 2748.151611 214.552292 3093.244629 216.239487 2940.00293 289.449432 2774.933105 397.307465 7217.658691 468.346649 631800.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016357637 PEPMASS=468.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=VUSSAOWUDZVBCT-HKQZJSCESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357637 SCANS=209 50.528641 2502.118652 52.038422 24958.296875 62.64642 3461.406006 67.054932 6767.674316 69.197487 2881.371582 76.758743 2740.08252 79.05497 5894.720215 81.070503 55135.386719 83.086113 19701.525391 85.104568 2919.299072 85.771873 2685.972412 92.049759 7970.208008 92.551361 24072.794922 92.645111 3338.427979 93.070297 19177.855469 95.085953 79516.460938 97.065247 4463.000977 97.101387 5317.040039 99.044411 4298.334473 101.060188 11536.163086 105.069992 5108.672852 107.08577 37162.414062 109.065117 3915.313965 109.101433 77043.703125 110.06028 778885.0 115.075577 5161.808594 119.085678 9761.013672 121.101227 71096.6875 121.109444 6054.739746 123.080307 3987.511475 123.116852 31948.955078 127.075684 7085.086914 133.101151 14921.65625 135.080994 5160.926758 135.106216 5086.288086 135.11673 125151.257812 137.096649 5206.458496 137.131866 16298.657227 139.075439 4535.169434 141.090637 5086.537598 145.101288 6725.429199 147.116852 22042.226562 149.095596 6226.634277 149.132355 156826.875 149.144547 6187.85791 151.111679 15956.044922 151.148254 10107.813477 153.090744 14077.858398 155.106308 6321.226562 159.116745 12587.410156 161.132294 24097.96875 163.111343 17929.345703 163.133636 5329.748047 163.147842 121015.984375 163.16185 5605.339844 165.126831 4650.201172 167.10675 18386.050781 169.122665 5936.161133 171.117981 3323.492188 173.132721 10635.501953 175.147903 23188.933594 177.127487 34834.132812 177.163269 60107.484375 179.106888 4978.219727 181.122009 41751.109375 187.147675 19789.679688 189.163803 36698.53125 191.143066 12793.568359 191.179688 11176.007812 193.12326 6215.4375 195.137634 82374.914062 201.163635 10412.853516 203.179367 42068.492188 205.158813 22337.986328 205.195267 5977.302734 207.139099 4922.926758 209.153214 36477.664062 213.163635 8625.976562 217.194626 24095.861328 219.175079 8894.15918 219.211304 6637.621582 221.153366 8701.773438 223.168747 17391.087891 227.180038 7449.319336 230.547867 3410.20874 231.173386 10717.666016 231.210953 10560.616211 235.169159 23827.796875 237.184967 10290.449219 241.193726 5052.275879 245.190567 4558.075195 245.22673 15430.03418 249.184418 66633.242188 259.205688 8613.255859 263.200378 48739.167969 277.216187 18330.917969 289.215576 4219.132324 303.23172 9582.695312 317.247192 4597.61377 323.272491 26314.5625 341.282349 18990.353516 359.29361 246184.640625 397.309814 6971.946777 415.315399 3538.002441 468.346619 517080.34375 469.339355 30743.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016357638 PEPMASS=468.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(4-13-28(33)34)25-11-12-26-24-10-5-20-18-22(31-21-6-8-23(32)9-7-21)14-16-29(20,2)27(24)15-17-30(25,26)3/h6-9,19-20,22,24-27,31-32H,4-5,10-18H2,1-3H3,(H,33,34)/t19-,20-,22?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=VUSSAOWUDZVBCT-HKQZJSCESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357638 SCANS=210 50.18874 2223.196777 52.03838 12526.600586 55.736759 2302.325928 60.651051 2193.290283 67.055 5090.396973 77.789383 2553.084229 81.070473 27101.876953 82.382401 2552.713379 83.086037 11346.525391 90.842644 3217.767578 92.552353 14132.128906 93.070343 7422.637207 95.086014 34964.667969 97.101089 3610.201416 98.25666 2999.970947 101.060112 3635.330566 107.085747 15526.768555 109.101463 42515.785156 110.060333 270113.65625 110.066261 2662.950684 116.344421 2470.836182 119.085838 3123.961182 121.101303 37822.742188 123.1166 16559.361328 133.101273 9184.424805 135.080048 3553.894775 135.116623 67159.992188 137.132126 3572.378906 141.090485 3676.124756 147.116562 9463.373047 149.095779 6137.612793 149.132431 70107.742188 151.11145 6286.851562 151.147812 5148.67334 153.090424 4367.693848 159.116943 3602.645752 161.131989 8399.911133 163.111847 6374.149414 163.14801 47576.445312 165.16362 2691.565674 167.1064 9767.706055 173.001373 2845.946777 173.132935 2800.678223 175.14801 7904.114258 177.127151 15621.063477 177.163269 24048.794922 181.12204 16448.863281 187.148026 10012.996094 189.162842 13867.943359 191.143295 5598.845215 191.179077 3980.947266 193.122208 2748.768555 195.137756 36870.574219 201.164078 3417.663086 203.178848 20528.597656 205.1586 8942.28125 205.196152 3605.233398 207.137421 5242.950684 209.153366 19218.744141 213.163818 3387.603271 217.194946 10801.672852 219.17424 6064.962891 221.154037 6701.961914 223.168625 7913.160156 227.178482 3069.105469 231.172913 4102.322754 235.169067 10232.027344 237.185593 5219.565918 245.225922 6514.354492 249.183868 26258.953125 263.200836 21164.814453 277.216064 6462.412109 323.273132 11216.635742 329.009766 3271.068848 341.282715 7232.705078 359.259644 1833.753296 359.293762 102216.414062 397.309692 9030.192383 468.346649 238361.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357639 PEPMASS=724.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=amoxicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O7S/c1-21(6-15-30(45)46)27-13-14-28-26-12-9-23-20-24(16-18-39(23,4)29(26)17-19-40(27,28)5)41-31(22-7-10-25(44)11-8-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h7-8,10-11,21,23-24,26-29,31-33,36,41,44H,6,9,12-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23-,24?,26+,27-,28+,29+,31?,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=KSCRVGHEHXMGEG-SEOIOLSVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357639 SCANS=211 62.91663 2933.226318 67.858002 3484.349365 79.307877 2999.777832 80.488312 4262.07666 81.070129 3924.936279 92.364906 3123.898926 92.554352 12536.291016 95.085854 5439.753906 109.10157 7233.763184 114.000961 97349.648438 121.101303 7099.103027 135.116455 13473.787109 137.005096 4983.746582 149.132294 18125.546875 160.042313 7332.700195 160.339706 3293.433594 163.147827 8419.191406 165.06604 6084.126953 177.127289 4748.312012 177.163757 6867.839844 180.047913 12537.117188 181.121582 5173.09375 193.060638 4945.69043 195.13797 8629.081055 203.179688 7121.095215 208.042755 34463.921875 211.07103 14255.125 234.021835 9219.53125 249.184494 5814.518555 277.215118 4871.113281 305.09259 4022.258057 341.285431 3536.404053 349.083893 15458.191406 359.293549 34169.488281 376.319733 68372.882812 404.324188 3896.960205 480.344879 13108.220703 487.287659 3812.586914 678.306885 4277.089844 724.268005 4255.953125 724.396362 71610.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357640 PEPMASS=724.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=amoxicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O7S/c1-21(6-15-30(45)46)27-13-14-28-26-12-9-23-20-24(16-18-39(23,4)29(26)17-19-40(27,28)5)41-31(22-7-10-25(44)11-8-22)34(47)42-32-35(48)43-33(37(49)50)38(2,3)51-36(32)43/h7-8,10-11,21,23-24,26-29,31-33,36,41,44H,6,9,12-20H2,1-5H3,(H,42,47)(H,45,46)(H,49,50)/t21-,23-,24?,26+,27-,28+,29+,31?,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=KSCRVGHEHXMGEG-SEOIOLSVSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357640 SCANS=212 77.090736 2769.522461 80.488373 4026.731201 80.601608 2929.242676 83.373016 3018.470459 92.553864 18105.8125 95.086029 4645.937988 99.723503 3055.056641 109.101357 4940.176758 114.001053 90472.601562 121.100777 6116.086914 135.116608 8434.120117 148.999344 4002.841553 149.132538 9333.310547 160.042526 6046.08252 163.147614 6467.276855 177.127304 4155.136719 180.047699 7384.092773 193.060287 5059.833984 208.04245 41867.808594 211.070526 14998.688477 216.100861 4782.796875 263.197876 5158.040527 311.864227 3438.47876 349.084045 24243.755859 359.294891 19694.007812 359.335419 3715.267578 376.320099 22556.566406 480.345673 13117.873047 707.926086 3828.148926 724.284912 6014.232422 724.398865 77880.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016357641 PEPMASS=708.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=BJSIICYHKKFEBD-CCGVQCRISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357641 SCANS=213 52.803452 2729.451416 55.052761 3370.426758 57.595619 3336.383789 60.2206 2649.891357 70.065826 3949.500244 71.660713 2935.237549 78.71151 15456.65625 81.07045 16012.443359 83.086182 3305.218262 92.550728 17812.142578 95.085892 21610.636719 106.058098 5151.40625 106.065407 217545.296875 106.072922 5214.649902 106.20314 3766.542236 107.085899 11499.109375 109.101578 13735.705078 114.001053 13600.71582 121.101433 18174.660156 123.117157 10991.041016 125.319168 3374.51709 133.100906 4513.04248 135.116562 32482.154297 137.132507 4101.232422 146.060532 5969.132812 147.11647 5618.729492 149.09584 4216.682617 149.132431 33607.65625 160.04245 88430.671875 161.132812 6722.181152 163.147659 20833.855469 164.052963 16491.753906 174.054764 90742.171875 174.069199 5736.753418 175.147659 5489.892578 177.127853 9612.454102 177.163208 6651.689453 181.12204 8540.990234 189.163315 5748.557129 191.082367 8885.583008 192.04747 99374.53125 195.138107 10830.141602 201.163315 4156.911621 203.178329 4538.820801 211.071442 8014.231934 213.161194 3614.021484 218.027954 4380.510254 249.185257 8800.621094 256.444 3647.308838 259.091888 5473.163574 263.200348 6921.529785 305.093445 8555.230469 333.090271 10944.213867 350.11557 83318.828125 359.294708 15677.324219 374.516235 3495.255615 464.352081 55360.511719 708.402893 297195.53125 709.404114 6638.644043 END IONS BEGIN IONS TITLE=CCMSLIB00016357642 PEPMASS=708.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=BJSIICYHKKFEBD-CCGVQCRISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357642 SCANS=214 51.59441 7675.499512 57.222111 2973.711182 70.066017 3470.084961 77.187103 3360.011475 78.71151 23786.699219 79.054893 6453.585938 81.070518 26022.640625 83.086067 8191.369141 85.623077 3036.498291 91.054947 4527.563477 92.548424 6240.046387 92.554489 10266.245117 93.070518 8967.486328 95.086082 31347.869141 97.065247 3625.161621 99.044563 4094.995117 105.070518 3673.206055 106.057838 4157.892578 106.065483 289235.8125 107.086197 23594.546875 107.665703 3307.321533 109.101486 25426.90625 114.001213 21908.242188 117.366386 3739.79541 117.726181 3476.245117 119.085823 4458.060059 121.10141 25943.90625 123.117157 11613.928711 133.101715 5506.262695 135.116806 50624.996094 137.132477 6325.353027 146.060333 7199.569336 147.116287 6967.194824 149.132431 46458.324219 153.092316 7189.233887 159.116928 6008.541016 160.042542 115805.5 161.132629 9750.260742 163.111481 7065.345703 163.147934 29847.710938 164.05278 21366.394531 165.065826 6075.415527 173.133072 3638.77002 174.054901 124210.757812 175.148224 7489.111328 177.127716 12107.619141 177.163513 9719.916016 181.122437 14037.223633 187.053253 4282.18457 189.164108 11121.834961 191.08194 9006.036133 192.047592 140348.34375 195.138 23517.330078 199.147278 3656.745605 201.163208 3710.529297 202.548401 3690.409424 203.179749 11770.645508 209.153458 9730.8125 211.071182 16386.599609 217.195404 5167.000488 217.430252 3622.367432 218.027588 10569.957031 220.245483 4052.575684 223.168457 4767.423828 231.175888 6611.410156 249.185043 15485.481445 259.089386 5549.533203 263.200165 5556.427734 277.216034 4536.305176 289.099976 4764.751465 305.095978 11235.44043 323.276428 4948.988281 333.090668 11415.769531 350.116119 114162.328125 359.293884 27098.783203 376.321503 7550.913086 464.351868 142825.796875 708.403076 465361.28125 709.405762 16342.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016357643 PEPMASS=730.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ampicillin_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C(=O)N[C@@H]5C(=O)N6[C@@H]5SC(C)(C)[C@@H]6C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H57N3O6S/c1-22(11-16-30(44)45)27-14-15-28-26-13-12-24-21-25(17-19-39(24,4)29(26)18-20-40(27,28)5)41-31(23-9-7-6-8-10-23)34(46)42-32-35(47)43-33(37(48)49)38(2,3)50-36(32)43/h6-10,22,24-29,31-33,36,41H,11-21H2,1-5H3,(H,42,46)(H,44,45)(H,48,49)/t22-,24-,25?,26+,27-,28+,29+,31-,32-,33+,36-,39+,40-/m1/s1 INCHIAUX=BJSIICYHKKFEBD-CCGVQCRISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357643 SCANS=215 54.487389 3028.021973 56.02161 2989.299561 84.006653 3394.536865 91.231827 3552.628418 92.552773 16785.927734 106.065277 7340.069824 151.527771 3121.936279 182.024445 81333.648438 220.323975 3493.941895 223.050949 4375.716797 267.040283 36417.765625 277.095398 6881.587402 355.072144 9903.180664 398.302673 28603.771484 464.351501 51417.167969 486.333099 51545.386719 487.468628 4410.663574 571.346436 3854.971191 730.385376 21174.599609 752.883118 4411.287598 END IONS BEGIN IONS TITLE=CCMSLIB00016357644 PEPMASS=482.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1 INCHI=InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=XZBRMAKSNDRMRI-YJUQXGNESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357644 SCANS=216 53.109859 527582.375 53.59301 810183.9375 53.595718 6023195.5 54.667358 558200.625 55.451981 535285.0625 64.641388 591926.375 67.054901 1920823.125 74.199997 601233.875 77.991119 706474.375 81.070488 10205930.0 83.085907 2852084.75 92.54776 1462452.0 92.554039 2965645.5 93.057518 905088.75 93.070312 2483016.0 95.085938 13757469.0 95.09169 1323137.5 97.10128 742561.125 101.059807 1245562.375 107.085747 6703350.5 109.052322 1004732.4375 109.094421 993699.0625 109.101418 13229745.0 112.034752 766537.375 115.075157 765517.625 119.08548 1161435.625 120.596817 577407.5625 121.101242 12167010.0 123.080399 935246.25 123.116852 6383692.5 124.075729 169678352.0 127.075233 1184892.125 131.086182 834479.9375 133.101593 3917825.5 135.080872 758523.4375 135.116669 22493096.0 137.096207 769668.75 137.132217 2763450.25 139.075119 970645.375 141.091232 1446259.25 145.100708 1132924.375 147.116669 3456867.0 149.095932 1850740.25 149.123077 550613.4375 149.132339 26636462.0 151.111771 2298602.0 151.148224 1507091.0 153.09079 3007688.25 159.117096 1579550.625 161.132874 3432602.75 163.111694 2707493.0 163.147751 21334870.0 165.126953 679873.375 165.164566 996687.375 167.106537 3581070.5 169.121399 833636.25 173.132111 1790794.875 175.147751 3279982.0 177.127151 7002835.0 177.163422 7859603.0 179.107727 620192.4375 179.142731 972013.875 181.122162 8800764.0 187.148438 2610740.5 189.126862 721872.4375 189.163498 8361075.0 191.142807 1870771.25 191.179688 1712816.875 193.122284 695622.25 195.137741 15384002.0 199.147736 980881.375 201.164139 1479372.25 203.179123 7224063.5 205.157745 3846290.0 207.137299 1509331.375 209.153351 6337781.5 213.163483 1591112.875 217.194504 5645562.5 219.173981 3325373.25 219.210358 950275.75 221.152863 1737199.75 223.169189 2975466.5 227.179825 1750099.0 231.174408 1834500.625 231.21109 2055197.625 235.169174 3541013.75 237.184113 1386636.125 241.194794 1316770.0 243.402496 777594.4375 245.189896 1504015.25 245.225143 3270340.75 249.184464 11547734.0 259.205872 1776102.625 259.242615 1082582.625 263.200256 8889420.0 277.215576 2959304.75 278.152161 765321.6875 289.215485 1172282.25 299.481171 647958.625 303.231232 1428575.75 317.247223 999797.1875 323.272491 3841390.0 341.282257 4862644.0 359.258911 780172.0625 359.29361 41991720.0 377.68335 677722.3125 482.362183 119152168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357645 PEPMASS=482.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1 INCHI=InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=XZBRMAKSNDRMRI-YJUQXGNESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357645 SCANS=217 53.03968 7467.003418 53.592899 44105.765625 53.595749 331053.25 55.055092 55613.84375 55.676361 7395.272461 57.07069 13764.383789 67.055 195102.796875 69.070663 69802.75 77.039307 17636.710938 79.054688 65454.429688 81.070503 989949.6875 81.074219 17924.40625 83.049667 34127.703125 83.086151 377451.78125 85.065323 50619.546875 91.054451 41507.449219 92.050011 46605.195312 92.549553 31369.089844 93.057747 59339.332031 93.070343 313196.34375 93.07486 6490.216309 95.085991 1472809.75 97.065231 68237.023438 97.101662 108240.9375 99.044327 72943.25 99.081139 13908.939453 101.060043 127153.71875 105.070091 105222.015625 107.085831 706693.3125 109.052544 170382.875 109.064636 45699.589844 109.101463 1353453.875 111.080772 34718.5 111.117149 38268.753906 112.303909 9966.31543 115.075432 78102.640625 119.085716 187689.90625 120.587921 15701.808594 121.064682 28279.568359 121.101311 1271020.75 123.080772 65083.640625 123.116928 603000.9375 124.040779 17121.482422 124.051407 25805.519531 124.057091 65564.570312 124.060768 63932.496094 124.075783 10190881.0 124.090843 58780.824219 124.094681 81126.742188 124.099823 27768.982422 124.105522 17111.814453 125.096077 18619.431641 127.075432 152019.296875 129.09079 26228.986328 131.085678 72102.578125 133.101135 373620.15625 135.080872 74435.234375 135.116745 2298643.0 137.095734 86878.398438 137.132355 254356.75 139.075378 49058.476562 139.111069 10834.064453 141.090714 81976.09375 143.085312 13618.087891 145.101059 130901.585938 147.107254 6488.469727 147.116653 411881.3125 147.12851 16384.271484 149.085068 13903.094727 149.096359 146617.25 149.107193 13067.850586 149.132385 2407021.5 149.15686 13068.779297 151.111618 208667.140625 151.147858 160493.484375 153.090851 234659.203125 153.127762 12639.196289 155.106598 36472.28125 157.101059 30935.513672 159.116608 201953.640625 159.128998 16692.787109 161.095886 30571.935547 161.132309 350317.25 162.091644 11619.443359 163.097549 18135.361328 163.111496 261054.078125 163.125031 10490.212891 163.133621 24524.388672 163.147903 1771620.125 165.090927 12128.488281 165.127396 105697.882812 165.164337 41022.234375 167.106476 325827.90625 169.122116 58458.96875 171.116364 50423.808594 173.132309 144590.46875 175.112076 58178.425781 175.147949 337653.0 177.111099 9384.864258 177.127304 607606.5625 177.163498 737051.5625 179.106628 61502.859375 179.143158 44433.738281 181.109772 9517.359375 181.122055 677602.9375 183.138229 30360.09375 185.132034 65212.949219 187.147934 274991.65625 187.164215 15613.59668 189.128723 56610.082031 189.145676 17426.199219 189.163574 596403.4375 189.181061 20125.261719 191.142807 211939.734375 191.17926 126117.296875 193.122238 99568.554688 193.159851 11112.388672 195.123627 17500.980469 195.137772 1291493.5 199.147812 56674.390625 201.16362 140371.4375 203.142624 56853.269531 203.159164 12767.707031 203.179291 599457.0625 203.585175 8464.271484 205.158539 276017.15625 205.194168 74922.804688 207.138046 114253.375 209.153381 456951.96875 209.173447 11810.896484 213.163284 130605.757812 215.179276 58879.804688 217.161606 78564.90625 217.194855 418826.90625 217.216339 11491.519531 219.174545 133688.296875 219.210342 87483.03125 221.153244 154407.84375 223.168991 216829.375 227.179169 122088.6875 229.195297 27233.117188 231.174377 133671.390625 231.210175 144372.15625 233.189911 26308.859375 235.168976 356578.03125 237.184387 103308.664062 239.178665 12694.871094 241.19487 123008.851562 243.209824 27404.115234 245.189835 97300.390625 245.225922 191610.84375 249.184586 794773.125 251.200333 40732.199219 255.209213 13347.045898 259.2052 104651.070312 259.242981 47419.675781 261.185028 17075.224609 263.171539 19892.859375 263.200195 558528.0625 265.216339 16079.051758 267.210632 24943.117188 275.20047 36769.53125 277.215607 264368.6875 277.245819 16339.820312 281.225708 13989.435547 285.219818 15050.328125 289.215698 59949.746094 291.23172 26137.697266 299.238495 14396.010742 299.272797 40361.351562 303.231995 113096.273438 317.247009 50761.636719 323.272888 238361.515625 341.283966 241830.5625 359.293884 2177992.5 482.217865 37978.921875 482.362274 6416497.5 482.477448 33796.261719 482.506439 55691.84375 483.365967 13211.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016357646 PEPMASS=482.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1 INCHI=InChI=1S/C31H47NO3/c1-20(5-14-29(33)34)26-12-13-27-25-11-6-21-19-23(32-22-7-9-24(35-4)10-8-22)15-17-30(21,2)28(25)16-18-31(26,27)3/h7-10,20-21,23,25-28,32H,5-6,11-19H2,1-4H3,(H,33,34)/t20-,21-,23?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=XZBRMAKSNDRMRI-YJUQXGNESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch4_P7_D2.mzML:scan:4420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357646 SCANS=218 52.714458 1944.239746 58.438171 2249.977539 64.667923 2249.537354 64.819603 2192.777832 73.357018 2276.634521 73.522263 2204.785156 73.931053 2135.007568 76.276909 2275.310547 85.897423 2372.141602 92.548897 5835.186523 92.554817 4903.227051 95.0858 5775.503906 100.894493 2385.334229 112.049232 2714.730957 121.101173 3518.395264 124.067703 3944.472168 124.075897 43813.191406 135.116531 4069.664307 149.132568 11417.30957 163.148346 5171.159668 181.122009 3151.617432 195.301086 2740.810059 237.185089 3255.75415 359.294342 10511.563477 482.362335 13745.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016357647 PEPMASS=557.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=UNOHNANEGKWNFA-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357647 SCANS=219 51.586819 7860.743652 55.054981 19690.890625 59.419449 8858.739258 59.754841 7219.09668 59.921398 11973.981445 59.92469 40477.136719 61.925919 117907.1875 65.920578 7178.971191 67.054787 35283.890625 69.070534 17751.869141 76.036148 12879.87793 76.039978 154076.109375 79.050468 7153.396484 79.054703 45663.753906 80.974213 13229.056641 81.070503 115707.15625 83.061211 9145.563477 83.086113 47693.699219 85.065208 14860.639648 90.574547 7717.363281 91.054626 49454.828125 92.54789 16703.064453 92.554169 38670.585938 93.070351 106801.742188 94.891571 7854.227051 95.060654 23143.072266 95.085922 155645.265625 97.005302 70965.375 97.064453 7155.300293 97.100998 8448.842773 98.000351 15073.150391 98.984428 46156.582031 104.291473 8713.775391 105.070236 140009.71875 107.079063 15306.993164 107.085793 206153.5625 108.011642 16421.097656 108.021011 29985.111328 109.005157 822143.75 109.064743 7870.387695 109.101433 98011.140625 111.081001 14233.268555 112.039146 8406.360352 112.075737 12667.314453 112.086983 20856.710938 113.096451 8044.601074 117.069809 17975.376953 119.077698 15437.545898 119.085617 189249.765625 121.101219 179413.625 123.080353 16712.482422 123.116913 31636.058594 125.096649 12834.165039 126.022591 218077.671875 126.031418 3659742.25 126.102524 23099.931641 129.069916 15468.43457 131.08548 74786.9375 133.06575 8762.046875 133.101089 203180.5 135.079834 14966.482422 135.116684 178042.5625 137.095734 15582.541992 137.131851 9412.677734 138.091202 10002.179688 140.0466 11797.44043 143.085388 38492.675781 143.502792 8418.433594 144.081696 12540.962891 145.101028 142009.59375 147.116562 258962.21875 149.096069 29276.398438 149.132385 167802.640625 151.111877 13421.376953 155.085266 16146.389648 156.065369 27233.132812 157.100754 59083.191406 158.081116 165055.59375 158.094055 10279.09082 159.079483 11111.770508 159.116638 187084.796875 161.095657 24941.056641 161.132034 232348.890625 163.111374 108832.203125 163.14798 74622.976562 164.035217 9374.087891 164.04808 10211.143555 169.10112 46726.640625 171.11673 58915.222656 172.096191 14142.713867 173.132324 87206.523438 174.090149 10906.724609 175.111633 80144.007812 175.147812 125348.625 177.127213 185568.171875 183.116852 32849.542969 184.09758 13092.572266 185.132385 71098.992188 187.111191 10982.601562 187.147995 75345.296875 189.127289 65592.71875 189.163452 59955.550781 191.142822 45164.476562 195.117538 8971.931641 197.132294 33490.753906 199.147614 55210.882812 201.163483 186772.28125 203.142456 39022.765625 203.179214 18442.851562 205.158829 16734.386719 211.147568 87285.84375 212.127792 12540.075195 213.163345 51235.285156 215.143097 12523.896484 215.179245 94389.84375 217.158035 23766.869141 217.194885 12123.389648 224.128128 18612.988281 225.163666 30550.699219 227.179062 25995.712891 229.159027 49022.675781 229.19487 31211.919922 231.174347 29330.832031 238.144135 32268.087891 239.180618 60899.425781 241.195312 15687.133789 243.174072 30296.306641 243.210419 25048.708984 250.144043 16648.667969 251.180252 13494.597656 252.158722 35726.449219 253.193954 14075.226562 257.189636 41876.367188 264.159332 24098.115234 265.195374 17465.359375 266.174652 19200.210938 279.210663 10376.802734 292.190033 13181.289062 295.241852 11761.798828 297.221588 9515.433594 297.256958 14206.962891 304.18924 13397.777344 306.205078 16132.475586 318.206726 8946.561523 321.256927 142024.40625 332.222351 15991.694336 339.2677 162111.140625 396.291473 13366.111328 414.299194 180587.140625 458.222748 11031.466797 464.284821 200654.375 482.295502 203023.1875 493.305603 14861.385742 500.304535 20502.162109 511.31958 32400.873047 521.307983 41772.378906 539.322327 848042.8125 539.406982 23315.392578 540.327942 21255.302734 557.333191 2270030.5 558.336365 41400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357648 PEPMASS=557.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=UNOHNANEGKWNFA-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357648 SCANS=220 55.05489 4611.780273 55.191952 3615.906494 59.924629 5454.271973 61.925961 23644.419922 61.930309 5986.337891 61.933849 36798.117188 64.185913 3694.498047 67.054893 10869.010742 74.776161 3556.0625 76.040092 23622.951172 78.386887 3714.265625 79.05468 9382.941406 81.070473 33786.332031 83.056267 5745.36084 83.060951 103303.273438 84.081146 3955.510254 91.054703 10969.142578 92.549278 20228.988281 92.555527 8519.116211 93.070351 26070.009766 95.060738 69182.195312 95.086014 38385.414062 97.005363 17738.697266 98.984329 8030.195312 105.07032 30484.699219 107.085587 42029.71875 108.021362 8299.316406 109.005127 205655.09375 109.012672 5599.263184 109.076477 8520.089844 109.101486 12843.946289 112.0756 5795.235352 112.087219 44586.203125 113.218613 4695.57373 119.085617 36760.925781 121.064796 4922.664551 121.101372 31624.837891 123.080391 5703.274902 123.117027 4876.862793 124.086456 9136.043945 126.031502 740849.6875 126.102638 213578.765625 126.109879 4291.581055 131.085663 14870.790039 133.101151 46480.15625 135.116821 35269.941406 143.085129 7944.593262 145.101181 28454.726562 147.116776 41945.035156 149.095901 6837.450195 149.132355 30311.533203 157.101288 15036.185547 158.081055 17947.65625 159.11673 34822.90625 161.131897 35840.515625 163.112 24563.955078 163.148209 13373.382812 164.046875 6955.53418 165.126862 4424.420898 169.10054 8887.148438 171.116882 12229.029297 172.097961 4747.5625 173.132324 18506.503906 174.091354 7760.948242 175.111847 22662.412109 175.148102 20902.791016 177.126999 40433.453125 183.117447 6647.219727 185.132568 13393.27832 187.148453 14058.213867 189.127457 12603.785156 189.163101 11832.12207 191.142776 11439.5 199.148193 9958.103516 201.16452 24464.693359 211.148041 6457.997559 213.163147 8753.445312 215.17923 16813.658203 217.158173 5316.641602 229.157425 5961.411133 229.195389 4877.694336 239.179657 10271.410156 243.175171 4595.569336 243.210678 5122.998535 245.098373 4591.132812 252.159714 7321.273926 255.170059 4607.21582 257.188751 5207.649414 297.251648 4369.410645 321.257111 11514.710938 339.268402 21440.132812 414.298065 11429.201172 464.293549 12174.186523 475.35144 16752.453125 539.323181 142030.09375 539.396057 23408.894531 557.33374 366351.90625 557.405823 652604.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016357649 PEPMASS=557.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O7P/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H2,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=UNOHNANEGKWNFA-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357649 SCANS=221 55.055199 35640.605469 59.921501 27484.642578 59.92477 302836.125 61.925968 221766.0625 65.479317 21496.867188 65.747414 18202.507812 66.122902 20350.767578 67.054901 92033.851562 67.135277 18197.638672 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265.194641 24592.939453 297.257385 23141.710938 304.193512 27400.75 321.257782 150487.78125 339.268616 208578.890625 414.299591 138564.265625 416.089233 29243.773438 449.561798 25454.208984 460.785248 24556.642578 464.291016 319395.0 482.299988 99172.914062 493.319489 30470.119141 521.31366 165236.109375 539.323853 5599038.5 557.334106 4030962.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357650 PEPMASS=583.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1 INCHIAUX=VWTYFTOFETYUSG-KSJKVBEQSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357650 SCANS=222 56.78775 24541.607422 64.818901 61026.113281 67.054962 85883.679688 71.365067 30448.613281 76.040062 344232.46875 79.054893 167647.125 81.07029 148096.65625 83.085968 59238.070312 86.280083 41150.714844 91.054497 100476.15625 92.549667 178896.671875 93.070343 236555.84375 95.085869 321392.1875 105.070061 290548.3125 106.065407 297020.40625 107.04953 285369.28125 107.08596 409317.46875 109.10141 156667.609375 112.087044 59112.585938 117.069832 53259.921875 119.085732 319656.96875 119.490334 32010.042969 121.101143 337976.4375 123.11692 72616.539062 131.085495 89903.15625 133.101105 422405.53125 135.043945 2109485.25 135.054535 57893.238281 135.116837 297792.15625 143.085739 41771.839844 145.100967 274147.46875 145.944687 34001.65625 147.116455 400890.84375 149.096344 61023.109375 149.132294 400207.90625 151.111603 49129.039062 152.07048 2238993.75 152.08075 28855.246094 155.085846 54703.527344 156.065002 73549.296875 157.101074 92023.867188 158.081192 463216.8125 159.116608 351134.78125 161.132507 390183.46875 163.111908 194327.5625 163.148132 202907.390625 165.127396 35210.519531 169.101486 42845.683594 171.116287 100270.8125 171.5728 34187.277344 173.132507 117787.03125 175.11145 114982.851562 175.147964 507812.9375 177.127335 364678.15625 183.116226 71079.921875 185.132294 99298.835938 187.147568 152418.125 189.12709 134634.59375 189.164062 191081.515625 191.142395 99422.804688 199.147263 102854.4375 201.163177 435326.6875 203.14183 53293.890625 203.179245 84887.171875 211.147842 130368.578125 213.163605 155355.03125 215.178864 290742.1875 217.158112 51307.796875 217.195633 37458.011719 225.163132 57735.378906 227.179062 53343.628906 229.158539 71974.460938 229.194702 79953.523438 231.174301 58218.265625 237.160828 37971.125 238.142822 108910.296875 239.178436 146694.125 241.194046 49646.851562 243.173767 46578.453125 243.209641 52465.519531 245.191986 46081.707031 250.145004 55913.527344 252.158981 103130.007812 253.195129 35687.402344 257.190338 72852.054688 264.159424 82333.945312 265.193573 66889.265625 266.173737 56691.253906 278.174805 49127.027344 280.191833 59803.839844 295.243011 40999.496094 297.257751 57654.351562 304.190002 50114.136719 321.2565 373604.0625 332.220825 68502.40625 339.267426 525117.6875 350.838989 39369.785156 414.299896 930102.875 443.326141 68508.679688 544.395447 57263.777344 565.361328 160446.203125 583.37262 1094637.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357651 PEPMASS=583.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1 INCHIAUX=VWTYFTOFETYUSG-KSJKVBEQSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357651 SCANS=223 53.081669 9367.889648 55.055099 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226.143845 33347.386719 226.481903 11465.973633 227.178787 78049.515625 229.158737 118428.359375 229.193802 57172.914062 231.173218 59589.398438 237.162201 12360.458008 238.143387 125454.132812 239.179428 128353.304688 240.158554 31708.945312 241.194489 37347.386719 243.173737 46140.066406 243.209976 56438.554688 245.189957 35860.015625 250.144852 48485.449219 251.179413 27100.646484 252.158661 136904.703125 253.194443 26334.673828 254.20372 15543.290039 257.190399 91696.164062 264.159607 75330.3125 265.194855 37159.195312 266.174896 43440.402344 278.175629 30767.755859 279.21051 23503.609375 280.19046 16410.882812 283.205627 13997.800781 292.191895 26788.103516 295.241882 29700.048828 297.223175 20390.957031 297.257294 50818.996094 304.190765 53574.652344 306.205261 21052.470703 311.23822 11644.40918 311.272125 13953.572266 321.256958 264578.78125 332.22229 43965.925781 339.267792 429041.84375 396.288544 16796.726562 414.299591 491574.5 519.359314 31874.685547 537.3703 24067.916016 565.362854 1441848.625 578.601318 11723.662109 583.373352 2167003.75 583.473877 23272.140625 613.445679 11912.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016357652 PEPMASS=605.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O6/c1-20(9-12-28(38)35-19-29(39)40)24-10-11-25-30-26(14-16-34(24,25)3)33(2)15-13-23(17-22(33)18-27(30)37)36-31(32(41)42)21-7-5-4-6-8-21/h4-8,20,22-27,30-31,36-37H,9-19H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,27-,30+,31?,33+,34-/m1/s1 INCHIAUX=VWTYFTOFETYUSG-KSJKVBEQSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357652 SCANS=224 51.677662 2310.628418 54.0877 2547.217285 59.585789 3689.202148 62.358849 2572.905029 65.257721 2899.318115 65.260719 8933.140625 67.261864 29040.042969 68.121559 2602.399414 76.039803 5799.530762 77.432617 3083.51123 81.070427 4008.131348 92.551857 17210.927734 93.07019 7724.143555 95.085983 4944.128418 97.261703 3071.404053 105.070137 10301.058594 107.085533 7639.810547 109.101227 4918.225098 115.055397 3158.515381 117.070053 2848.957764 119.08567 9985.112305 121.064537 3374.452393 121.101242 4248.527344 123.080582 3318.410889 130.064957 33447.96875 130.085648 4240.480957 131.072586 11875.738281 131.08519 9987.505859 132.532822 3555.239502 133.101181 12383.553711 135.117142 3908.760254 140.475555 3893.348389 143.085129 7702.918457 145.101196 7331.798828 146.05983 19498.337891 147.116989 8073.487793 149.132431 4682.278809 156.081573 6013.816895 157.101212 19536.703125 158.0466 4354.987305 158.059845 129640.429688 159.06778 80885.78125 159.080383 2327.651855 159.116623 12484.005859 160.07547 37129.0 161.132721 7994.87793 163.111359 4832.691406 169.101624 3896.918945 170.060028 10936.412109 171.116257 8092.562012 172.075333 29513.425781 173.131241 3819.042236 174.090744 18239.333984 175.095032 7262.549316 177.12735 5246.915039 183.116302 7869.19873 185.132629 4820.859375 189.127914 3993.479736 196.077286 3410.417236 197.085052 3829.794189 197.133209 5094.334473 199.148285 6665.809082 210.09169 5733.63916 211.14711 4119.129883 211.628418 3464.805664 228.101501 7132.501953 249.513779 3559.904541 325.2211 3868.953613 385.335938 3337.544189 444.330444 9138.602539 485.182861 3861.103027 494.304169 19356.640625 512.315857 31164.302734 525.346497 4839.933105 569.336609 37721.796875 587.347351 188739.828125 605.357117 548099.9375 605.460876 4331.977051 606.361633 6187.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016357653 PEPMASS=658.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O9/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-28(39)27(15-20)38(46)47/h5,8,15,19,21-26,29,32,37,39-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26+,29-,32+,34+,35-/m1/s1 INCHIAUX=CZZKEMGYMLIOGO-NYXUORIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357653 SCANS=225 50.559319 18025.824219 55.05481 18206.642578 55.943008 15198.223633 56.827492 16510.871094 58.80978 16062.685547 67.054718 49390.65625 71.391113 18103.511719 74.028717 15789.167969 76.03997 241612.328125 79.054947 46594.328125 81.07045 139494.015625 83.085907 50415.070312 91.054733 60620.667969 92.550049 103898.28125 93.070457 135689.703125 95.085854 169715.4375 105.070267 159295.953125 107.063133 20108.451172 107.085793 246459.703125 109.101273 114013.414062 112.076218 17625.595703 117.045174 19571.005859 117.070084 24841.179688 119.085617 194663.1875 121.101257 264724.84375 123.117104 37494.238281 125.095993 37732.691406 131.08548 90358.257812 133.101074 237812.765625 135.116455 230198.703125 143.085541 38756.054688 144.093689 21685.125 145.100983 179503.84375 147.11676 290101.59375 149.095871 36262.71875 149.132401 305005.84375 151.111313 22927.619141 156.064896 43808.742188 157.100922 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105884.859375 239.179169 103747.664062 240.159134 46409.597656 241.194687 37579.199219 243.173798 47082.042969 243.210236 55313.453125 245.18956 40682.90625 250.142593 25912.751953 252.159241 95370.226562 257.190125 64598.667969 264.158875 57670.117188 265.194427 22508.232422 266.175323 41338.140625 278.175354 48896.605469 292.19101 31113.775391 295.242676 27301.826172 297.256714 51491.355469 304.18924 38637.6875 306.206024 40841.421875 307.109344 19013.794922 318.205231 34595.671875 321.257141 289574.28125 321.889893 19855.625 323.455566 20243.548828 332.220673 32713.09375 339.226898 26507.220703 339.2677 473624.375 396.292877 28370.316406 414.299744 747797.6875 599.435791 20162.708984 620.281799 23312.921875 640.358215 160176.859375 658.364624 84508.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357654 PEPMASS=658.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O9/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-28(39)27(15-20)38(46)47/h5,8,15,19,21-26,29,32,37,39-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26+,29-,32+,34+,35-/m1/s1 INCHIAUX=CZZKEMGYMLIOGO-NYXUORIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357654 SCANS=226 54.319839 13162.318359 55.05476 20721.556641 57.293289 17450.248047 63.770618 15503.202148 67.05484 28827.037109 69.070557 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252.158539 70317.4375 257.18927 35256.703125 264.158875 34803.492188 266.175751 20058.019531 287.255829 15822.333008 291.160645 16574.335938 291.200745 16742.996094 292.186584 21589.498047 304.190125 15735.553711 306.204468 19064.896484 321.257019 160236.78125 332.219513 38096.4375 339.266968 277888.15625 414.299622 401758.625 565.325317 23384.234375 640.357727 503482.59375 658.36908 144721.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016357655 PEPMASS=622.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C37H55N3O5/c1-22(5-10-33(42)40-21-34(43)44)28-7-8-29-35-30(12-15-37(28,29)3)36(2)14-11-25(17-24(36)18-32(35)41)38-16-13-23-20-39-31-9-6-26(45-4)19-27(23)31/h6,9,19-20,22,24-25,28-30,32,35,38-39,41H,5,7-8,10-18,21H2,1-4H3,(H,40,42)(H,43,44)/t22-,24+,25?,28-,29+,30+,32-,35+,36+,37-/m1/s1 INCHIAUX=GEWLSUJNICALKQ-WOEZGXJWSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357655 SCANS=227 50.267231 89801.914062 50.439701 87440.851562 51.259251 130857.679688 54.096401 90174.0 67.054916 147766.890625 69.157707 1191217.875 69.640228 111914.15625 76.036331 108591.460938 76.040001 1148883.625 76.815941 109385.234375 79.054863 143242.890625 81.070534 792957.0625 83.085968 126178.726562 91.054581 391489.1875 92.552147 898015.875 93.070282 877773.125 95.086029 1026858.0625 105.070282 758002.5625 107.085747 1036319.0 109.101067 547389.0 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175.111679 494697.3125 175.148178 891622.125 177.126923 978352.4375 183.116623 238105.6875 185.132278 682582.3125 187.147766 454977.875 189.127335 429681.96875 191.118683 588411.5625 191.142975 338391.875 197.132217 238497.0 199.148041 899247.75 201.163422 751851.1875 209.132736 226370.90625 211.147659 490217.9375 212.127853 152796.953125 213.163757 432426.59375 215.179443 508161.96875 221.872131 133434.5 223.14946 154106.6875 225.163773 336575.9375 227.142426 139490.484375 227.178146 252215.28125 229.159073 280903.34375 229.194641 130885.429688 231.175079 188255.234375 237.163956 146055.640625 238.142654 200620.390625 239.179642 276700.59375 241.19426 206563.890625 252.160004 166587.953125 253.194107 142546.046875 257.188293 167379.234375 265.193604 261190.78125 295.207275 153949.09375 319.241638 504176.78125 321.257172 360660.84375 337.251099 455528.28125 339.266968 544263.875 368.294189 436885.28125 414.299133 573010.875 431.325775 693115.4375 443.32608 15278793.0 449.336212 1362535.5 461.336548 2511362.75 604.412537 1051886.625 622.420349 20957662.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357656 PEPMASS=622.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]34)c2c1 INCHI=InChI=1S/C37H55N3O5/c1-22(5-10-33(42)40-21-34(43)44)28-7-8-29-35-30(12-15-37(28,29)3)36(2)14-11-25(17-24(36)18-32(35)41)38-16-13-23-20-39-31-9-6-26(45-4)19-27(23)31/h6,9,19-20,22,24-25,28-30,32,35,38-39,41H,5,7-8,10-18,21H2,1-4H3,(H,40,42)(H,43,44)/t22-,24+,25?,28-,29+,30+,32-,35+,36+,37-/m1/s1 INCHIAUX=GEWLSUJNICALKQ-WOEZGXJWSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357656 SCANS=228 53.211441 15813.425781 54.14497 15568.8125 55.795341 19316.021484 64.535873 15667.553711 64.549561 20319.134766 67.054657 20380.693359 69.070396 16708.007812 69.157639 88450.03125 70.065628 60717.378906 76.039978 141682.6875 76.19976 17091.650391 79.054604 26962.466797 81.070488 106379.140625 82.654922 18990.685547 91.054543 33085.128906 92.552788 120128.65625 93.070343 93401.375 95.086067 122692.367188 105.07003 105884.515625 107.085907 136877.28125 109.101242 60444.242188 117.06971 34509.511719 119.085533 124582.320312 121.101173 129194.398438 123.116463 21319.416016 129.069916 30300.449219 131.072723 70617.484375 131.085312 65142.785156 133.100861 148555.359375 135.116745 141016.375 137.095947 24980.244141 141.248795 21578.449219 143.072617 136918.984375 143.084198 37542.855469 144.080704 76065.367188 145.101089 106569.148438 147.079956 28738.148438 147.116623 179114.296875 148.075211 59696.269531 149.095963 23344.564453 149.132416 104008.226562 155.084946 23829.683594 157.101166 39939.050781 158.080826 118702.96875 159.067581 456735.875 159.116821 180061.453125 161.132034 171631.484375 162.091309 92784.3125 163.111755 101624.945312 163.147705 41186.871094 171.116196 28754.169922 173.132111 58132.300781 174.091095 5339783.5 175.095779 34297.070312 175.111404 52796.332031 175.147583 117340.625 177.127213 184382.421875 185.132111 62017.207031 187.148331 29546.105469 189.127106 62380.488281 189.163528 44097.625 191.117401 232805.21875 191.143219 44506.207031 197.132568 29315.527344 199.148666 56646.246094 201.164169 96219.570312 203.142776 24627.96875 211.148117 57414.257812 213.163895 48703.644531 215.178787 60979.859375 225.163193 28564.179688 227.180481 28449.341797 229.159409 29312.097656 238.142273 22989.134766 239.179352 23179.052734 243.210251 29564.179688 257.190002 23690.900391 261.771942 19006.146484 268.143707 20098.796875 321.258148 83878.859375 339.268799 83212.273438 402.407501 23227.943359 414.299744 136070.53125 443.325714 465194.09375 449.330414 22389.396484 461.336761 296532.15625 604.404846 23219.9375 622.420593 1603833.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357657 PEPMASS=562.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O4/c1-19(6-9-26(38)36-18-27(39)40)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-21(16-20(30)17-25(28)37)34-14-4-5-15-35-29(32)33/h19-25,28,34,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H4,32,33,35)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=OHXFEAMKROMDMR-XIGFRDEDSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357657 SCANS=229 55.05513 3654.921875 56.59388 2296.270508 60.056339 2740.872559 62.492359 23881.384766 62.596451 13180.991211 67.054764 5926.183105 68.050079 8273.178711 69.070663 3548.005859 72.081497 46884.539062 76.039917 20799.744141 79.054626 5780.175293 79.138611 2687.063477 81.07045 14423.623047 83.086037 6129.91748 84.081497 24361.351562 85.065392 5561.871094 86.060562 65571.210938 86.096779 8179.259766 91.054626 7646.694824 92.553062 21725.287109 93.070236 17116.171875 94.851028 3148.838623 95.0606 7580.310547 95.08596 17431.640625 97.076447 19534.136719 100.076027 4650.589844 105.070129 15899.972656 107.085663 32997.722656 109.101303 11710.052734 112.087097 11090.424805 114.055496 6845.744629 114.102783 184117.125 117.069687 3792.142578 119.085663 25890.240234 121.10128 22675.644531 123.080338 5802.245605 126.1026 8717.389648 128.118301 7236.580078 130.086136 13657.420898 131.085266 9505.179688 132.055191 6040.114258 132.05806 4053.773926 132.065399 191487.375 132.075699 4225.882812 133.101028 30803.191406 135.116776 18635.058594 144.080688 4063.581055 144.112915 71754.265625 145.101044 14693.182617 147.069321 3401.855225 147.116623 33594.292969 149.095978 4564.28418 149.132172 18058.148438 151.11174 4713.916016 157.100601 7945.12207 157.546478 3818.389648 158.080978 18267.574219 159.117294 19264.853516 160.075195 5251.834473 161.132553 27058.207031 163.111542 13470.432617 163.148132 12819.994141 169.100967 6512.385254 171.11731 7788.337891 172.107361 16768.939453 173.132629 9480.446289 174.091599 5240.363281 175.111664 7781.526367 175.147736 17636.974609 177.127045 23171.074219 183.11731 4958.340332 185.13208 6649.943359 187.148163 10470.296875 189.1353 37199.519531 189.162552 6066.01709 191.142059 7069.21875 197.132156 5684.333496 199.148376 9174.439453 200.955978 3450.05249 201.1633 13194.782227 203.179855 4097.880371 211.147858 11510.77832 212.563477 3882.828125 213.163406 8447.983398 215.17984 9229.774414 229.158249 7026.47998 239.180054 6019.909668 241.193604 4517.400879 257.190308 6392.85791 265.192902 4282.450684 269.812592 3539.489746 277.403687 4199.521484 297.25531 3900.042969 307.993073 4204.662109 311.23819 3264.490479 321.25824 10478.628906 339.26767 12209.722656 414.301239 8044.398438 503.383087 53300.046875 543.390564 23011.082031 562.431885 464449.65625 563.368286 235015.75 563.459167 5386.085938 581.337036 9965.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016357658 PEPMASS=562.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O4/c1-19(6-9-26(38)35-18-27(39)40)22-7-8-23-28-24(11-13-31(22,23)3)30(2)12-10-21(16-20(30)17-25(28)37)36-29(33)34-15-5-4-14-32/h19-25,28,37H,4-18,32H2,1-3H3,(H,35,38)(H,39,40)(H3,33,34,36)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=HJFIIEDGADWQGF-XIGFRDEDSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357658 SCANS=230 55.05513 3654.921875 56.59388 2296.270508 60.056339 2740.872559 62.492359 23881.384766 62.596451 13180.991211 67.054764 5926.183105 68.050079 8273.178711 69.070663 3548.005859 72.081497 46884.539062 76.039917 20799.744141 79.054626 5780.175293 79.138611 2687.063477 81.07045 14423.623047 83.086037 6129.91748 84.081497 24361.351562 85.065392 5561.871094 86.060562 65571.210938 86.096779 8179.259766 91.054626 7646.694824 92.553062 21725.287109 93.070236 17116.171875 94.851028 3148.838623 95.0606 7580.310547 95.08596 17431.640625 97.076447 19534.136719 100.076027 4650.589844 105.070129 15899.972656 107.085663 32997.722656 109.101303 11710.052734 112.087097 11090.424805 114.055496 6845.744629 114.102783 184117.125 117.069687 3792.142578 119.085663 25890.240234 121.10128 22675.644531 123.080338 5802.245605 126.1026 8717.389648 128.118301 7236.580078 130.086136 13657.420898 131.085266 9505.179688 132.055191 6040.114258 132.05806 4053.773926 132.065399 191487.375 132.075699 4225.882812 133.101028 30803.191406 135.116776 18635.058594 144.080688 4063.581055 144.112915 71754.265625 145.101044 14693.182617 147.069321 3401.855225 147.116623 33594.292969 149.095978 4564.28418 149.132172 18058.148438 151.11174 4713.916016 157.100601 7945.12207 157.546478 3818.389648 158.080978 18267.574219 159.117294 19264.853516 160.075195 5251.834473 161.132553 27058.207031 163.111542 13470.432617 163.148132 12819.994141 169.100967 6512.385254 171.11731 7788.337891 172.107361 16768.939453 173.132629 9480.446289 174.091599 5240.363281 175.111664 7781.526367 175.147736 17636.974609 177.127045 23171.074219 183.11731 4958.340332 185.13208 6649.943359 187.148163 10470.296875 189.1353 37199.519531 189.162552 6066.01709 191.142059 7069.21875 197.132156 5684.333496 199.148376 9174.439453 200.955978 3450.05249 201.1633 13194.782227 203.179855 4097.880371 211.147858 11510.77832 212.563477 3882.828125 213.163406 8447.983398 215.17984 9229.774414 229.158249 7026.47998 239.180054 6019.909668 241.193604 4517.400879 257.190308 6392.85791 265.192902 4282.450684 269.812592 3539.489746 277.403687 4199.521484 297.25531 3900.042969 307.993073 4204.662109 311.23819 3264.490479 321.25824 10478.628906 339.26767 12209.722656 414.301239 8044.398438 503.383087 53300.046875 543.390564 23011.082031 562.431885 464449.65625 563.368286 235015.75 563.459167 5386.085938 581.337036 9965.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016357659 PEPMASS=608.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-23(28(41)42)10-13-43-36-29(32)33/h17-24,27,35,37H,4-16H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H4,32,33,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1 INCHIAUX=RRLZBQOJKNWEAY-CYXFSBIESA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357659 SCANS=231 52.146912 6887.347168 52.149071 20923.060547 53.039539 8591.862305 54.1502 23561.505859 55.01873 8891.006836 55.05505 50559.5 56.05032 135904.15625 57.2607 9031.945312 58.040779 116763.9375 58.065922 13375.570312 59.02467 7647.262695 59.04866 5987.585938 60.053421 6708.260254 60.056438 115415.75 63.512859 5526.125488 65.0392 7551.113281 65.595673 8984.217773 65.598923 20248.847656 67.054977 132112.203125 67.593964 9737.53418 67.596062 59104.539062 67.600121 345983.46875 67.711197 9338.536133 69.070534 45596.359375 69.932968 5824.089844 70.065659 6540.193848 72.045082 1181339.25 72.048363 16978.1875 74.02433 49907.402344 74.060738 123146.070312 75.043793 7210.81543 76.035561 15336.345703 76.039963 367890.875 76.051193 1813783.75 76.054657 22395.628906 76.055801 16144.204102 77.039574 8474.875977 79.054817 157333.171875 81.070457 373677.25 81.075417 11863.5625 83.049454 15169.69043 83.086082 68784.46875 84.044983 18309.876953 84.056122 12569.067383 85.065033 35468.921875 88.03978 8738.871094 91.054703 165528.90625 91.346046 5662.740234 92.548607 16116.335938 92.554947 16253.492188 93.064262 10513.481445 93.07032 378139.15625 93.076447 6733.727051 95.049667 20615.052734 95.085953 502197.9375 97.065018 16721.044922 97.101479 20831.712891 98.060501 6710.964355 99.08094 7363.181641 102.055283 250028.703125 103.054733 6589.139648 105.070137 384871.3125 105.077583 6008.729492 106.061287 22126.460938 107.085777 602533.125 108.08931 6357.591309 109.065269 33625.660156 109.101387 238630.671875 110.060333 9762.422852 111.080643 25909.222656 112.07579 42625.539062 112.087784 6787.007812 114.055 7450.461914 114.066353 59049.207031 116.073608 6456.215332 116.082024 326387.8125 116.090431 6262.970703 117.070534 50848.789062 118.03231 27461.96875 118.050003 3840758.25 118.067238 21202.115234 118.071999 8919.024414 119.05381 6431.172852 119.085617 473495.71875 119.094307 14515.844727 120.036713 6572.466797 120.06562 155057.921875 121.064957 16318.882812 121.101273 510043.5 123.080391 51425.988281 123.116928 68771.203125 125.096207 30041.308594 126.091347 15197.731445 129.069778 28106.375 130.049667 12626.961914 131.085236 151679.0625 131.092896 146940.546875 132.076752 49020.453125 133.064865 13983.741211 133.101013 550629.25 135.076172 65672.257812 135.105896 14012.208008 135.116669 507086.375 135.127411 13866.443359 137.095886 51808.730469 138.09137 30080.191406 139.112122 7077.529785 141.070007 11902.598633 142.061172 11737.108398 142.077332 13282.099609 143.085159 87200.265625 144.081802 9439.648438 144.093109 16578.810547 145.089157 13599.49707 145.100952 328624.3125 145.118164 8577.913086 146.105042 6724.193848 147.080215 18415.029297 147.116638 535039.8125 149.096115 72427.125 149.132324 395217.46875 151.111771 41246.640625 152.096939 14520.282227 152.107147 13512.137695 155.085281 35654.039062 156.065292 60143.945312 156.092331 10730.611328 157.10112 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8392.071289 237.162506 14591.109375 238.143448 55596.699219 239.179001 82905.148438 240.159714 9485.914062 241.194595 37082.945312 243.173828 33294.175781 243.21051 30626.910156 245.189148 22458.691406 250.143799 18144.261719 251.177948 17912.417969 252.159409 56333.503906 253.195023 11032.375977 255.211441 14709.759766 257.190063 50914.347656 264.158997 15380.822266 265.194061 23915.191406 266.174469 20331.820312 271.206207 10335.900391 279.210419 18985.291016 283.20224 8708.977539 292.188293 11596.563477 293.225739 9736.857422 295.240692 10001.966797 297.256287 23449.130859 304.189911 11812.337891 306.207306 8340.420898 311.236633 8093.21582 321.25708 104868.25 332.220001 10759.858398 337.251984 8603.591797 339.267548 112925.492188 394.309509 10601.938477 396.2883 10282.279297 414.300354 62431.996094 440.316559 8589.943359 469.341492 441003.375 487.352264 425635.59375 487.405914 5412.183105 488.356842 11970.125 497.336365 8812.567383 515.347107 136316.75 531.341614 25054.830078 533.357971 62242.53125 546.399658 10480.820312 551.371277 11365.634766 564.413025 13803.576172 590.390564 407378.84375 590.469055 4516.780273 590.488037 12819.277344 591.390259 11936.540039 608.400635 6580479.5 608.483582 97756.140625 608.602539 54421.65625 608.65863 19969.169922 609.404358 194474.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016357660 PEPMASS=608.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-23(28(41)42)10-13-43-36-29(32)33/h17-24,27,35,37H,4-16H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H4,32,33,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1 INCHIAUX=RRLZBQOJKNWEAY-CYXFSBIESA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357660 SCANS=232 52.783009 6332.985352 56.05022 19935.373047 58.0406 10892.520508 60.376492 23582.96875 62.538101 7663.908691 64.276222 7103.481934 67.600037 43690.175781 72.045113 131475.90625 74.060417 18075.21875 76.039841 25474.986328 76.051178 171111.671875 79.054703 12418.012695 81.070343 28714.550781 83.060898 10202.053711 83.086113 7680.755859 85.324051 8269.617188 86.288933 7516.782227 86.372528 7370.086914 89.060272 52312.859375 92.549667 42030.386719 92.556053 14338.969727 93.070267 35226.054688 95.060883 75941.960938 95.085953 48050.449219 102.055099 24844.910156 105.07 36529.164062 107.085876 47588.394531 109.064873 8273.322266 109.101151 20382.960938 112.08709 151737.296875 114.065826 10444.136719 115.46962 7320.375488 116.081802 32080.955078 118.050003 328639.71875 119.08532 39002.21875 120.065712 12462.580078 121.10144 44060.652344 121.934998 7546.192871 123.11702 8039.968262 131.070389 10745.226562 131.09343 16908.074219 133.085693 37820.433594 133.101212 56150.972656 135.11673 33641.15625 143.084351 11652.601562 145.101151 37229.648438 147.116776 59869.167969 149.132187 23808.828125 157.100494 16677.289062 158.081039 22390.923828 159.087311 22820.416016 159.116913 36644.910156 160.061508 17260.572266 160.071426 938209.75 161.132431 42818.425781 163.111511 31830.134766 171.115799 14590.81543 173.133133 17483.326172 175.111557 19809.048828 175.148285 20320.800781 177.097992 348536.96875 177.109207 15808.991211 177.12764 33305.578125 178.515472 7952.559082 183.118134 9148.013672 185.131577 15208.082031 187.148682 18807.416016 189.127411 27635.554688 189.162827 11623.730469 199.148972 12733.871094 201.16333 25582.662109 202.157684 8044.325195 211.147202 16211.045898 215.179413 18616.169922 239.180359 12422.297852 321.256989 14401.81543 339.268341 16545.517578 408.848724 10301.386719 487.352722 137716.0 525.37384 11145.160156 533.361206 16370.861328 543.389587 434490.4375 608.400696 873206.4375 609.403503 23196.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016357661 PEPMASS=608.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-29(33)36-43-13-10-23(32)28(41)42/h17-24,27,37H,4-16,32H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H3,33,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1 INCHIAUX=GSIANQWUDZLHCE-CYXFSBIESA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357661 SCANS=233 52.146912 6887.347168 52.149071 20923.060547 53.039539 8591.862305 54.1502 23561.505859 55.01873 8891.006836 55.05505 50559.5 56.05032 135904.15625 57.2607 9031.945312 58.040779 116763.9375 58.065922 13375.570312 59.02467 7647.262695 59.04866 5987.585938 60.053421 6708.260254 60.056438 115415.75 63.512859 5526.125488 65.0392 7551.113281 65.595673 8984.217773 65.598923 20248.847656 67.054977 132112.203125 67.593964 9737.53418 67.596062 59104.539062 67.600121 345983.46875 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NAME=Canavanine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O7/c1-17(4-7-25(38)34-16-26(39)40)20-5-6-21-27-22(9-12-31(20,21)3)30(2)11-8-19(14-18(30)15-24(27)37)35-29(33)36-43-13-10-23(32)28(41)42/h17-24,27,37H,4-16,32H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H3,33,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,30+,31-/m1/s1 INCHIAUX=GSIANQWUDZLHCE-CYXFSBIESA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357662 SCANS=234 52.783009 6332.985352 56.05022 19935.373047 58.0406 10892.520508 60.376492 23582.96875 62.538101 7663.908691 64.276222 7103.481934 67.600037 43690.175781 72.045113 131475.90625 74.060417 18075.21875 76.039841 25474.986328 76.051178 171111.671875 79.054703 12418.012695 81.070343 28714.550781 83.060898 10202.053711 83.086113 7680.755859 85.324051 8269.617188 86.288933 7516.782227 86.372528 7370.086914 89.060272 52312.859375 92.549667 42030.386719 92.556053 14338.969727 93.070267 35226.054688 95.060883 75941.960938 95.085953 48050.449219 102.055099 24844.910156 105.07 36529.164062 107.085876 47588.394531 109.064873 8273.322266 109.101151 20382.960938 112.08709 151737.296875 114.065826 10444.136719 115.46962 7320.375488 116.081802 32080.955078 118.050003 328639.71875 119.08532 39002.21875 120.065712 12462.580078 121.10144 44060.652344 121.934998 7546.192871 123.11702 8039.968262 131.070389 10745.226562 131.09343 16908.074219 133.085693 37820.433594 133.101212 56150.972656 135.11673 33641.15625 143.084351 11652.601562 145.101151 37229.648438 147.116776 59869.167969 149.132187 23808.828125 157.100494 16677.289062 158.081039 22390.923828 159.087311 22820.416016 159.116913 36644.910156 160.061508 17260.572266 160.071426 938209.75 161.132431 42818.425781 163.111511 31830.134766 171.115799 14590.81543 173.133133 17483.326172 175.111557 19809.048828 175.148285 20320.800781 177.097992 348536.96875 177.109207 15808.991211 177.12764 33305.578125 178.515472 7952.559082 183.118134 9148.013672 185.131577 15208.082031 187.148682 18807.416016 189.127411 27635.554688 189.162827 11623.730469 199.148972 12733.871094 201.16333 25582.662109 202.157684 8044.325195 211.147202 16211.045898 215.179413 18616.169922 239.180359 12422.297852 321.256989 14401.81543 339.268341 16545.517578 408.848724 10301.386719 487.352722 137716.0 525.37384 11145.160156 533.361206 16370.861328 543.389587 434490.4375 608.400696 873206.4375 609.403503 23196.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016357663 PEPMASS=585.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O6/c1-20(4-9-30(40)36-19-31(41)42)24-6-7-25-32-26(11-14-34(24,25)3)33(2)13-10-23(17-22(33)18-29(32)39)35-15-12-21-5-8-27(37)28(38)16-21/h5,8,16,20,22-26,29,32,35,37-39H,4,6-7,9-15,17-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,29-,32+,33+,34-/m1/s1 INCHIAUX=REQKPFRNQGOEQH-SOOLQCFHSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357663 SCANS=235 55.05479 5925.197754 55.89019 3391.592041 57.900391 2804.121094 59.21138 2849.313232 59.794971 3028.396729 62.777401 3960.477051 63.041672 4373.089355 65.039429 6103.71582 65.043083 40684.011719 67.054802 9219.386719 70.475563 3643.312988 76.039948 31873.273438 79.054649 11492.936523 81.070503 28517.472656 82.059433 3323.733154 85.065048 4814.794922 91.054604 34094.78125 92.550911 26294.755859 93.070236 30786.988281 95.085907 41092.128906 95.371178 3360.79834 97.065224 3572.365967 104.070961 4517.775879 105.070168 40051.765625 106.06469 3973.887207 107.085831 45189.335938 109.065277 4405.535156 109.101486 17118.623047 117.069962 5590.507812 119.049103 25598.900391 119.085793 41907.832031 121.06514 3467.406494 121.101402 42048.292969 123.080978 4882.237305 123.116623 5919.979004 130.064941 12365.835938 131.08522 13964.068359 133.101044 57417.699219 135.043655 4850.927734 135.116623 42315.40625 136.047318 5814.244141 136.075607 7524.663086 137.05954 508293.46875 143.084747 6431.020508 145.100967 29778.947266 147.116516 42100.695312 149.095795 6558.180176 149.132202 39972.585938 151.111694 4629.999023 152.07045 10746.669922 153.07341 5392.686035 154.073502 5780.07373 154.086105 157041.953125 157.100845 10811.373047 158.080963 30699.789062 158.095123 7499.647949 159.116501 34015.65625 161.132019 38745.222656 163.111511 27250.625 163.148254 22459.626953 169.100586 6583.327637 171.116714 8371.794922 173.131973 22167.880859 174.0905 7533.314453 175.111633 10559.827148 175.147461 41435.660156 177.127075 67197.890625 183.116776 7715.868652 185.132263 13964.171875 187.148041 16640.265625 189.127289 14982.526367 189.163422 13018.072266 191.1427 12390.256836 197.132065 6034.280273 199.148514 12604.249023 201.163315 27327.001953 202.086243 4849.810059 211.147568 13290.608398 213.163101 11197.786133 215.179321 15093.155273 217.157608 5983.536621 225.163757 7448.084473 227.179428 5497.36084 229.159012 8672.095703 230.205002 3863.953369 232.831558 3765.156982 238.144135 6419.144531 239.179916 10638.694336 240.159882 4901.24707 241.195328 4459.6875 243.209702 4209.334961 252.158447 5872.179199 257.189789 9613.126953 297.257874 4207.149902 321.257599 13711.793945 334.120117 5156.018555 339.267792 19992.525391 414.299805 12193.830078 431.326141 6186.115723 442.333923 3886.439209 449.337585 5308.418457 537.520508 4169.875977 567.377991 93355.320312 585.389038 752239.625 586.393982 12229.979492 END IONS BEGIN IONS TITLE=CCMSLIB00016357664 PEPMASS=585.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O6/c1-20(4-9-30(40)36-19-31(41)42)24-6-7-25-32-26(11-14-34(24,25)3)33(2)13-10-23(17-22(33)18-29(32)39)35-15-12-21-5-8-27(37)28(38)16-21/h5,8,16,20,22-26,29,32,35,37-39H,4,6-7,9-15,17-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,23?,24-,25+,26+,29-,32+,33+,34-/m1/s1 INCHIAUX=REQKPFRNQGOEQH-SOOLQCFHSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357664 SCANS=236 55.873192 5332.434082 65.043137 32465.058594 67.054764 6390.055176 69.070473 6629.362305 70.365311 5112.482422 71.396233 5882.666992 75.585312 4861.418457 76.03997 42894.574219 79.054604 14875.55957 81.07058 36847.582031 85.065491 10422.625 91.054863 35128.203125 92.551773 37298.476562 93.070236 33741.023438 95.085938 43067.386719 105.070183 69658.046875 107.085922 51571.378906 109.06514 6486.708496 109.101532 21646.099609 112.087212 6402.674805 117.069641 6814.990723 119.049156 22213.404297 119.085678 36972.65625 121.064636 29788.802734 121.101288 52254.066406 122.096367 10926.875977 123.117302 7336.198242 126.031342 9913.476562 130.065033 6694.708496 131.08548 20957.789062 133.10112 48674.09375 135.043869 10612.175781 135.116669 52235.839844 137.051224 6223.810547 137.05957 472163.1875 143.085571 6407.94043 145.100845 33922.320312 147.11644 55534.8125 148.07637 8147.817871 149.132492 45962.535156 151.111877 8255.128906 152.070129 6374.117188 154.073532 8449.388672 154.086044 200949.4375 157.101089 13802.870117 158.081253 42398.191406 159.116257 46775.160156 161.095718 7453.139648 161.13237 50663.636719 163.111221 28698.359375 163.147827 11474.455078 171.116516 13346.874023 173.132309 22047.980469 175.111298 13334.287109 175.147949 52351.53125 177.127045 57389.652344 177.141052 7392.233398 183.117065 11884.560547 185.132782 23181.990234 187.148392 12312.106445 189.127838 16102.458008 189.163239 7689.14209 191.143799 13024.426758 194.081253 12078.521484 197.132416 13394.050781 199.148239 11648.956055 201.163712 40012.929688 203.144348 7803.84082 211.107208 10340.222656 211.148132 13778.826172 213.163589 13206.551758 215.179291 20504.039062 225.163559 9329.113281 229.158783 9901.376953 231.173721 9162.688477 238.144012 9185.900391 239.179672 9905.964844 241.195221 6486.520996 243.209656 8635.640625 252.159683 15235.975586 257.190521 10055.918945 289.264191 6102.356445 311.273254 6960.95459 321.257233 28524.214844 339.265808 28017.447266 414.301727 35085.390625 510.966614 5911.006836 525.381409 7606.128906 541.324158 6637.757812 549.371033 25078.105469 567.377869 41961.867188 585.38916 595047.0 586.395752 12461.510742 END IONS BEGIN IONS TITLE=CCMSLIB00016357665 PEPMASS=535.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=ZKRHPAJKFZVMHG-VERDRGGRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357665 SCANS=237 53.46236 25925.115234 55.055012 89855.398438 59.482498 84730.421875 59.485859 618542.1875 67.054901 103275.453125 69.034111 175139.875 69.070503 35321.832031 76.040047 395494.1875 79.054764 151456.421875 81.070419 353915.78125 81.37011 33062.417969 83.086052 98259.351562 84.398232 35628.386719 85.065483 61177.914062 86.060532 634989.8125 87.044548 1125070.125 91.054604 100877.007812 92.551773 238085.875 93.070343 401456.03125 95.085876 502331.53125 97.065041 41310.980469 98.060257 45981.441406 104.070877 1951806.75 105.070007 365004.46875 107.085777 586160.4375 109.101349 333629.75 117.070259 70082.796875 119.085587 544646.375 121.064583 49201.914062 121.101219 506709.5 123.080482 54011.554688 123.116737 73391.929688 131.085251 240728.421875 133.101059 589383.5 133.840393 42104.261719 135.116745 506914.53125 143.085678 101291.242188 145.101349 318775.71875 147.116577 772747.0625 149.096191 93610.132812 149.132553 372731.34375 155.085083 64150.570312 156.065109 89088.523438 157.100952 142692.671875 158.080872 392940.40625 159.116608 575039.0625 159.128891 45013.144531 161.132324 613211.25 163.11142 422522.1875 163.147995 191887.453125 166.123932 40950.339844 169.100967 110701.015625 171.116852 146894.078125 173.131805 212247.96875 175.111649 333523.09375 175.147568 334955.28125 177.127182 460143.8125 177.163345 52503.890625 183.116837 85500.046875 185.13208 240353.484375 187.112 46057.832031 187.147552 203678.546875 189.126968 236464.40625 189.163147 156039.125 191.142807 125937.734375 197.132858 58969.816406 199.14798 146771.34375 201.163528 386259.21875 203.142105 88857.367188 203.17955 46356.425781 211.147934 195633.890625 213.163712 105490.179688 215.142929 75662.992188 215.178864 229614.203125 217.159195 75861.148438 225.163239 67577.335938 227.178574 65919.992188 229.158096 172643.46875 231.174576 62400.992188 238.143753 88977.460938 239.179504 134513.96875 241.195389 50311.578125 245.945801 41213.855469 252.161911 61288.734375 257.19043 124228.664062 264.16095 74160.273438 278.17688 43808.636719 279.209961 43706.210938 295.241516 59539.472656 297.258484 74090.4375 321.257141 253028.46875 332.222107 49071.953125 339.267334 368815.34375 361.97345 39852.855469 414.300507 135785.6875 517.364319 263872.25 535.373474 11575346.0 536.375427 122367.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357666 PEPMASS=535.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=ZKRHPAJKFZVMHG-VERDRGGRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357666 SCANS=238 51.590321 4544.618164 51.982681 3301.487305 53.589191 4378.297363 53.59166 12303.453125 55.055019 7198.57666 55.5928 15164.520508 55.845699 3403.41748 59.49538 7701.611328 61.91489 2660.419678 64.250771 2684.123779 67.054932 10931.700195 69.070511 5515.599121 72.045212 8550.68457 74.096916 15477.249023 76.039948 59846.363281 79.054649 12595.71582 81.070503 28187.667969 83.085907 4430.053711 85.065163 12171.791992 91.054741 12500.65625 92.553619 14830.65332 93.070358 48710.539062 95.049744 7039.233887 95.085907 45604.964844 97.065323 3500.135742 97.101509 5459.300781 100.076241 23816.4375 100.427322 3114.606689 105.070198 102258.132812 107.078392 4054.117432 107.085678 78438.84375 109.06485 6686.178223 109.101486 50415.972656 112.075844 11417.432617 114.055023 5563.388672 114.091988 3311.341797 116.075394 3307.139648 117.069771 10260.387695 119.077713 5896.216797 119.08564 75050.34375 119.092567 2073.366455 121.064362 3581.797607 121.101273 67810.679688 122.096367 15092.458984 122.104073 3334.929199 123.080482 14246.116211 123.116493 12043.96875 125.096001 10967.626953 128.106567 4377.205078 129.069763 3747.841553 131.085419 30686.308594 133.101074 99392.882812 133.111084 6106.193359 135.080078 9277.887695 135.1073 6553.858398 135.116623 69689.164062 137.0961 12855.574219 141.069962 4311.691895 143.084915 23057.773438 144.080948 4889.769043 145.101044 62952.253906 147.080185 7351.511719 147.116669 80683.0 149.096603 16106.908203 149.132202 45230.964844 150.008835 3154.226318 151.111496 14326.446289 153.091217 3194.531494 155.085129 13424.361328 155.915405 3648.32251 156.06575 9175.719727 156.137924 29624.212891 157.100983 41495.164062 158.068665 6920.175781 158.080963 67078.460938 159.116592 76484.796875 161.095642 13735.008789 161.13208 33477.0 163.111496 37551.292969 163.147919 14009.46875 165.127335 13256.368164 166.123306 4680.093262 167.106094 10071.836914 169.101685 22619.451172 170.153671 6998.600098 171.116577 41356.21875 173.095123 5015.770508 173.132172 51277.933594 175.111664 33837.152344 175.14772 34248.902344 177.127014 61416.777344 179.106827 10340.764648 179.143219 3849.664062 181.100555 7959.63623 181.121765 11106.288086 183.11644 20674.595703 184.095123 3993.106445 185.13179 37323.007812 187.111221 10752.18457 187.148056 33181.875 189.127075 32675.740234 189.163284 15543.041992 191.142914 23071.705078 193.122192 15385.045898 195.116837 5403.224609 195.136414 3916.867188 196.124649 4511.282227 197.131897 25860.005859 198.111618 3970.244629 199.111938 3454.420654 199.14798 43283.402344 201.128418 7585.877441 201.163498 25361.695312 203.142609 10211.588867 203.179321 6842.726562 205.158768 5670.589355 207.119293 4252.536133 207.137787 13863.375977 209.132523 22540.412109 211.147629 43949.375 212.127808 4713.554199 213.126984 5846.299316 213.163269 39304.644531 215.143173 13919.214844 215.178741 7144.026855 217.158646 34648.230469 217.195587 4316.360352 219.136185 4343.225586 221.15329 5291.118652 223.148621 10108.311523 224.128601 5118.095215 224.201584 5157.123047 225.162811 31007.632812 226.142212 4953.205566 227.14238 14933.869141 227.178818 14660.930664 229.158386 31988.341797 229.195114 6492.052246 231.173904 14556.867188 233.152786 9422.611328 235.148651 4756.783691 235.168289 22754.339844 237.16272 18097.517578 238.143906 15604.536133 238.216064 3727.872559 239.179306 15924.416016 240.15741 4973.40332 241.157562 7477.120605 241.194931 6950.451172 243.17392 26005.863281 245.189758 8257.689453 247.168533 17748.007812 249.162704 7027.407715 249.18512 9371.054688 251.179092 14012.232422 252.159088 13436.583984 253.158188 8257.77832 253.194672 11550.746094 255.173935 6734.364746 255.210266 6890.038574 257.189087 9736.47168 259.207214 5797.867188 261.161896 3732.49585 261.18576 14063.083984 263.178467 6242.984863 264.158905 23934.753906 265.194977 19117.130859 266.175323 6535.130859 267.172882 9862.930664 267.208191 3866.598389 269.189514 20797.927734 271.205414 16280.214844 273.185944 5200.995605 277.21759 29347.796875 278.174164 4905.311523 279.173126 3600.085693 279.210205 6243.470703 281.188843 8188.823242 283.204681 14945.767578 283.235107 3372.248291 287.200439 47213.496094 291.207916 4044.361572 292.190125 27259.173828 297.221344 5329.480469 301.217316 21103.759766 304.190674 10276.419922 306.20578 10263.581055 315.232574 7399.043457 318.205811 11926.496094 320.218536 5195.814941 333.219971 5973.256348 344.221619 3673.105225 346.236755 30980.056641 347.272064 6298.925293 352.245697 4041.452637 358.237915 9565.078125 361.288177 5342.182129 365.284729 10628.291992 371.272736 13793.65332 379.299377 9424.349609 381.276428 5620.228516 383.2948 5685.493652 389.283508 97718.9375 407.251617 3399.175781 407.293457 152638.046875 407.347687 6054.137207 414.372894 93476.765625 418.30777 3864.427979 425.304199 71404.914062 436.319611 11671.914062 440.313019 9832.351562 454.331116 27568.189453 456.348907 7023.330566 464.315308 89081.992188 482.325745 247810.921875 500.336243 279233.03125 535.376282 14896.796875 535.46051 143399.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357667 PEPMASS=535.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=ZKRHPAJKFZVMHG-VERDRGGRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357667 SCANS=239 67.054932 4504.501953 74.096786 3236.30249 76.03965 3540.540771 76.132927 2600.736572 79.054733 3818.43042 81.070297 12390.900391 85.0653 13839.123047 87.055939 5616.346191 91.054604 5818.568848 92.551918 20542.201172 93.070358 11464.188477 95.085823 13686.018555 100.835938 2931.456299 104.070923 187465.453125 104.076721 3093.725342 105.070129 24303.785156 107.085953 20468.242188 109.101318 10436.425781 112.039482 4445.146973 112.075699 16028.433594 114.054916 8889.803711 114.091293 12187.724609 115.050346 8574.832031 117.069794 5784.235352 119.085747 15086.728516 121.101517 21650.214844 125.095757 4427.224609 129.069977 3782.799316 130.064957 35318.726562 131.085617 14617.793945 132.065186 8521.06543 133.101028 18267.886719 135.116745 21218.367188 143.084732 5374.772949 144.080612 50312.441406 145.100647 17783.238281 147.116638 20324.167969 149.132721 14516.705078 151.111542 3520.192627 152.322952 3143.043213 155.0858 6646.427246 157.101151 16040.336914 158.081757 4540.994141 158.096268 12924.295898 159.116272 27146.332031 161.091751 61551.371094 161.132156 22132.673828 163.111206 4552.674805 163.147888 7536.485352 169.100708 3908.13208 171.116165 14504.400391 173.132553 9346.823242 175.147171 16431.482422 177.126923 12973.15332 183.116714 9718.375977 185.131912 18176.501953 187.148361 8895.548828 189.164093 5371.237793 197.132278 9896.225586 199.148544 15908.537109 201.130783 2681.228027 201.163651 21072.796875 202.085617 23527.103516 203.143158 3919.587402 209.133881 3282.63208 211.148041 16680.109375 213.162827 16222.235352 215.179321 8905.479492 223.146576 4089.571289 225.163727 7609.424805 227.178329 11229.878906 229.160065 4329.518555 229.194458 5491.371094 239.17952 18462.65625 241.194351 3974.023682 243.173553 4707.16748 251.18045 3824.5354 253.195496 4395.106934 254.201752 20968.292969 255.209351 6592.14502 257.189423 4069.513428 265.195343 5142.289551 283.204742 4001.43335 295.241791 14857.788086 297.256775 9913.639648 311.272125 5224.984375 321.221619 5591.318359 321.257446 67158.117188 337.250885 9236.162109 339.267456 79586.992188 357.276001 4165.416504 368.294617 29774.726562 386.304962 19318.404297 396.28894 114766.023438 396.340332 5462.179199 404.314209 10826.727539 407.169861 3420.938965 412.283325 4353.584961 414.299316 64386.488281 464.314087 3582.658936 486.341919 3821.235596 499.353546 8301.233398 500.335175 5336.029297 517.362549 12003.28125 535.233093 17655.570312 535.383057 74462.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016357668 PEPMASS=535.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=ZKRHPAJKFZVMHG-VERDRGGRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357668 SCANS=240 50.85022 10517.350586 53.213749 10376.389648 54.788231 11157.322266 55.05505 39922.597656 57.484631 66966.289062 59.482601 24869.494141 59.485851 254160.25 67.054977 74880.195312 67.976646 11865.287109 69.034042 49542.085938 69.070557 33111.253906 69.52298 11758.285156 76.039993 284166.46875 79.05484 89314.679688 81.066017 21751.427734 81.070457 228573.40625 81.494858 14047.265625 83.049477 17209.726562 83.085991 39596.003906 85.06517 56427.355469 86.060539 222666.34375 87.044579 452637.09375 91.054573 103536.125 92.553673 63898.210938 93.070343 257848.578125 95.049538 13531.511719 95.080391 21922.496094 95.085983 303946.59375 97.065224 20043.845703 97.101433 18204.546875 102.055359 29931.488281 104.070923 1211757.875 104.081078 18679.361328 105.070137 251603.1875 107.085739 352783.15625 109.065102 29806.066406 109.10141 113686.171875 111.080994 13132.114258 112.075897 33917.011719 117.069962 29309.541016 119.085617 292397.34375 120.065689 25102.066406 121.101242 329631.90625 123.08036 37066.339844 123.11692 40548.386719 125.096283 37879.164062 129.070587 30640.400391 131.08551 132828.171875 133.101044 337881.1875 133.840607 21126.046875 135.080322 22826.080078 135.11673 362948.09375 137.095901 43811.851562 137.132004 18115.785156 138.091171 30226.863281 141.069733 16120.922852 143.085495 87888.085938 144.080933 27762.974609 145.101028 212317.59375 147.080231 18348.945312 147.105423 30358.28125 147.116623 386705.625 149.096024 52305.5625 149.132309 282711.28125 151.111404 35908.3125 155.085571 39914.980469 156.065903 61578.96875 156.092926 18080.265625 157.100739 95370.296875 158.081161 239652.0 158.109802 16807.255859 159.116547 291041.34375 161.096115 46839.265625 161.132172 331731.9375 163.111664 218776.46875 163.14798 167647.890625 163.16037 21512.826172 165.127518 21759.921875 169.101166 72616.46875 170.147369 14342.499023 171.116577 105835.851562 172.095795 22892.542969 173.132233 154013.40625 174.090881 17771.953125 175.111633 170117.109375 175.147934 313696.21875 177.113739 11085.001953 177.127075 468384.34375 177.162491 15203.060547 181.100662 17977.783203 183.116714 76715.328125 185.131989 84929.5625 186.112167 20654.205078 187.111969 19922.886719 187.147888 127687.1875 189.127213 133520.03125 189.163208 63635.191406 191.142288 81813.96875 195.116791 16303.279297 197.132721 74971.15625 199.147903 109482.078125 201.163528 244303.703125 203.142838 58190.136719 203.179794 18058.761719 205.158051 21988.429688 209.132187 60324.601562 211.147522 107190.695312 212.127213 22861.664062 213.163605 77217.023438 215.142899 41529.007812 215.179016 133149.390625 217.158325 37298.53125 217.194824 19728.978516 223.148163 21131.017578 224.128357 15042.643555 225.164032 55095.71875 227.142563 19543.140625 227.179413 53072.949219 229.158234 64899.839844 229.195892 43649.53125 229.656693 13255.118164 231.174057 48442.75 237.164581 20272.257812 238.143341 80769.742188 239.177429 61268.3125 240.158997 16016.533203 241.193817 19317.638672 243.173248 38274.972656 243.211151 35093.308594 250.144012 37455.523438 251.178619 14466.945312 252.158447 61633.339844 253.194046 15655.592773 257.189697 59152.550781 261.164948 16139.435547 264.158722 31638.447266 265.195435 29153.363281 266.175049 17333.96875 279.209778 44141.832031 297.255981 24119.371094 303.210144 65571.054688 321.22052 156893.765625 321.257935 131405.75 328.680847 12775.952148 339.230957 81886.78125 339.267914 165544.5 349.216522 60029.945312 367.22702 60067.476562 378.239655 16364.803711 385.236664 31952.806641 396.251221 75983.773438 414.257294 37635.1875 414.307434 96505.171875 424.248138 51349.203125 432.271515 19402.335938 442.258606 147752.546875 442.329163 50529.898438 453.269623 16788.40625 460.268219 138163.15625 471.285126 21295.066406 489.292053 34625.660156 499.281738 48873.035156 508.674133 14032.442383 517.290771 104236.351562 517.362305 1266269.25 535.373413 4852123.0 536.37854 38239.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016357669 PEPMASS=535.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-18(6-9-25(34)32-17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(15-19(29)16-24(28)33)31-14-4-5-26(35)36/h18-24,28,31,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20?,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=ZKRHPAJKFZVMHG-VERDRGGRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357669 SCANS=241 57.308041 2421.539795 57.488441 3391.327393 59.4897 3667.05957 60.98032 2616.982422 65.43824 2228.253906 67.05471 4624.675781 76.039581 9716.166016 78.221367 3071.286133 78.681198 2611.65625 79.054787 3914.13623 81.070534 15546.586914 81.074387 3076.619873 81.970657 2314.850586 83.085617 5901.587891 85.065102 3155.625488 86.060059 3110.667725 87.04422 9664.736328 91.054413 4316.904785 92.55114 17409.841797 93.069939 11424.37207 95.085854 16652.490234 104.0709 25774.732422 104.107239 21575.675781 104.521721 2642.315674 105.070236 24879.238281 107.086098 18544.742188 107.520683 3155.465088 109.101227 6589.558105 112.398651 3503.399658 117.069832 5467.586426 119.085518 21568.705078 121.101242 17260.380859 122.096024 6453.868652 123.11615 2839.458252 131.085678 5611.371582 133.101074 26916.824219 135.117096 21288.082031 137.095657 3262.26001 143.084442 3311.080078 144.080612 118651.960938 145.100464 10614.892578 147.116867 21934.582031 149.094498 3528.915283 149.132187 16678.560547 151.669327 3252.511719 157.100357 9535.831055 158.080734 13619.262695 159.11618 15813.791992 161.132431 25680.070312 163.110626 11874.441406 163.146988 10138.87793 169.10022 3947.747803 171.115768 7604.555176 173.131653 11449.795898 175.110107 4506.067871 175.147873 16541.318359 177.115585 2521.099854 177.127304 25565.046875 183.114929 3291.625732 185.131287 5373.529785 187.147583 7838.118164 189.127777 7285.159668 191.141739 4686.718262 196.119934 3037.643066 199.147522 6646.413574 201.164169 16925.556641 211.147064 8202.30957 213.162796 6362.166992 215.177734 9758.445312 238.144089 3537.911133 239.177521 3913.047607 252.156738 4473.935059 321.256287 7816.461914 339.266296 10576.330078 398.438873 2922.235352 404.314941 38138.726562 414.296967 12163.617188 436.197418 4228.651367 499.387115 15166.432617 517.391602 46708.316406 535.382324 161925.515625 537.236328 4122.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016357670 PEPMASS=543.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=WPNQBKSWYUGYDY-HKCYHUDOSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357670 SCANS=242 57.037411 2208.047119 57.33884 1988.056641 60.37656 14109.943359 69.126961 2591.897705 76.03994 3441.567383 83.061119 6979.743652 92.548401 11040.09375 92.554916 10587.376953 93.070358 3183.515625 95.060837 58896.0625 95.085663 4662.301758 98.060333 5597.392578 105.069946 4796.717285 107.085823 7462.012695 108.290581 2758.15918 109.101257 4040.848389 112.087143 98012.554688 112.094963 5628.536133 118.356361 2605.287598 119.085327 5400.536133 121.101463 8603.330078 124.547188 3470.665283 126.648323 2849.895508 131.085281 3066.188965 133.101608 6589.411133 134.306534 2765.600586 135.117218 5173.168457 139.575851 2763.809082 145.100876 3714.637451 147.116974 4543.341309 149.132721 6211.42041 159.117203 5794.112793 161.131851 4354.119629 163.111618 3429.454102 173.132431 3521.250244 175.148499 4502.132324 177.127304 5939.810547 181.148315 2802.944824 192.933563 2767.885498 241.193665 2911.491455 271.213959 3712.517578 525.380859 20127.611328 543.390564 252157.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016357671 PEPMASS=543.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=WPNQBKSWYUGYDY-HKCYHUDOSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357671 SCANS=243 51.781712 119582.835938 54.65873 110527.273438 55.055031 211584.203125 58.49073 123919.929688 60.373329 486058.78125 60.376579 3598520.25 67.054916 407106.75 68.050056 526803.0625 70.713799 123163.023438 76.039917 968304.9375 76.284943 131119.96875 79.054901 379528.96875 81.070503 1038511.125 83.060928 3905895.5 83.086014 295315.15625 91.054817 302565.8125 92.550697 883399.5625 93.070267 1077122.5 95.060806 23606448.0 95.085564 922977.375 105.070251 914537.8125 107.085716 1613724.5 109.101433 720404.625 112.087158 28993100.0 119.085587 1342765.5 121.10125 1520400.875 124.086983 173941.578125 131.08548 595098.3125 133.100937 1741106.625 135.116684 942640.1875 135.845245 221385.96875 143.084824 222285.328125 145.1008 892967.4375 147.11644 1582401.875 149.132721 607351.375 156.093292 213060.421875 157.101074 420150.0625 158.08107 517169.9375 159.116852 1273041.25 161.131958 1235918.75 163.111435 600684.375 163.148041 496040.34375 171.116806 460664.78125 173.132202 566637.75 174.373047 161062.28125 175.112 429207.78125 175.148666 514448.8125 177.127274 1115108.125 183.116943 217977.328125 185.132309 654506.3125 187.148315 402162.03125 189.127335 399735.75 189.164032 327761.375 191.142258 180347.71875 199.148224 320139.03125 201.163437 557109.375 211.148941 358115.75 212.595642 150568.8125 213.165131 260186.09375 213.422165 179407.875 215.179611 311419.65625 217.710114 151754.703125 227.179153 207195.25 229.159271 216962.0 239.181015 283560.4375 253.193161 185257.28125 321.258545 161566.828125 339.267609 374729.875 397.333038 165521.46875 461.337463 173830.25 525.378357 1180593.125 543.389709 68529584.0 543.560486 390179.875 544.391602 179849.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016357672 PEPMASS=543.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=WPNQBKSWYUGYDY-HKCYHUDOSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357672 SCANS=244 52.152031 62219.226562 55.055019 198062.8125 58.375271 155012.765625 60.37318 304364.125 60.37656 2333564.5 67.054787 267350.65625 68.05014 149687.609375 69.070587 139588.296875 71.957077 70008.773438 76.040047 660093.3125 79.054749 283096.53125 81.070518 828486.3125 83.060989 1792343.5 83.086197 197830.859375 91.054771 345150.53125 92.552223 592508.5625 93.070358 874641.9375 95.060806 11833527.0 95.085823 971806.75 105.070107 765453.875 107.085793 1472633.625 109.101318 383647.5625 112.087151 20911796.0 112.103157 122243.757812 115.155167 73535.867188 117.070091 127729.75 119.085648 986341.125 121.10125 1138786.875 123.080231 123850.664062 123.116623 98200.742188 131.0858 429817.03125 133.101105 1144189.375 135.080902 91087.59375 135.116638 1137461.5 135.845093 190264.09375 143.085571 208283.015625 145.101105 758212.9375 147.116669 1250625.125 149.09613 83493.976562 149.132309 915417.5625 156.065521 131633.828125 157.101364 286031.78125 158.080841 524458.0 159.116577 1001968.1875 161.132492 889642.25 163.111359 540946.75 163.147919 372655.15625 169.100723 145286.328125 171.116852 183417.75 173.133026 431469.25 175.111862 323353.34375 175.148041 614971.1875 177.127151 1435286.375 183.116257 172400.921875 185.132385 356523.59375 187.148056 343540.8125 189.127518 307954.75 189.163223 149231.953125 191.143326 259576.328125 197.132187 168287.25 199.14859 252898.140625 201.16301 540045.0625 203.14325 157819.75 211.148087 281808.03125 213.164719 211897.84375 215.179291 288421.53125 217.159363 89017.289062 225.162628 166582.84375 227.179672 97745.171875 229.157959 210743.53125 229.196304 123931.585938 237.167862 82484.171875 239.178696 210153.21875 248.965881 87070.21875 252.1586 103805.085938 279.21048 93840.03125 321.25766 252247.578125 339.266663 252168.21875 414.301453 107156.757812 443.327057 478111.65625 525.379761 3011815.75 525.439941 57171.09375 543.389832 42934708.0 543.558777 238998.78125 544.392273 209992.609375 545.350769 89334.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016357673 PEPMASS=543.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(4-7-27(37)34-17-28(38)39)23-5-6-24-29-25(9-12-31(23,24)3)30(2)11-8-21(14-20(30)15-26(29)36)33-13-10-22-16-32-18-35-22/h16,18-21,23-26,29,33,36H,4-15,17H2,1-3H3,(H,32,35)(H,34,37)(H,38,39)/t19-,20+,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=WPNQBKSWYUGYDY-HKCYHUDOSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357673 SCANS=245 56.03088 2797.341797 58.042881 2421.650879 58.375351 3910.13623 60.37318 3664.599854 60.376549 35424.71875 64.903671 3198.962402 67.054832 3368.867676 76.039742 10939.333984 79.054649 5794.824219 81.070374 9611.084961 83.060921 25485.177734 83.085968 3191.738037 83.431221 3227.762939 89.946739 2514.663818 91.054749 3377.638916 92.548759 8367.401367 92.555161 7771.539551 93.070236 11922.396484 93.560081 2883.947021 95.060791 202356.78125 95.085831 16628.742188 105.07019 13952.488281 107.085716 22441.837891 109.100891 6172.880371 110.059036 2666.343506 112.087151 314212.71875 112.09845 4597.611328 112.741447 2846.764893 117.070259 3303.879395 119.085701 16152.432617 121.101357 18567.53125 123.75235 3079.979004 131.086151 3770.213135 133.101028 20333.943359 135.11702 20924.472656 145.101669 15069.886719 147.116425 21813.994141 149.132309 13215.299805 157.101486 4206.061035 158.080887 9497.504883 159.11618 14294.049805 161.132217 13245.476562 163.111511 8787.8125 163.14798 5417.470215 173.132568 6927.032227 175.111374 4429.244141 175.14801 11200.821289 177.126785 21970.916016 185.131546 3918.106934 189.12709 5550.294434 191.142868 3827.132324 201.164215 7438.259766 213.164062 4472.979492 215.179276 4522.378906 250.015335 3126.884277 250.328445 3353.650879 392.182953 3521.445801 443.329895 3201.749756 443.627808 4008.221436 473.571228 3197.71875 525.379822 44994.847656 543.389771 665720.3125 544.394958 6437.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016357674 PEPMASS=620.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-25(30(43)44)6-4-5-15-36-31(34)35/h19-26,29,38-39H,4-18H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H4,34,35,36)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1 INCHIAUX=BRUFUUWEKSKQNZ-BWHUUIFBSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357674 SCANS=246 50.470539 4010.224365 56.120419 3851.754395 60.056339 5853.706543 67.054893 9769.727539 68.050308 23844.316406 68.932083 15199.501953 68.937393 35716.304688 69.070572 8540.59082 72.081467 5103.208984 76.039902 42989.203125 79.054733 10149.019531 79.921806 4499.584961 81.070511 31351.099609 81.672997 5057.510742 83.085861 5669.788574 84.081337 97089.296875 85.065269 21767.160156 86.060593 128183.625 86.096848 28537.228516 91.054642 15547.429688 92.549751 30770.451172 92.556084 11576.236328 93.070328 27422.701172 95.086052 35058.40625 105.069969 40477.09375 107.085747 47117.789062 109.101212 15923.448242 111.080467 5700.894531 111.091568 7804.867676 112.075859 35615.515625 114.055077 19897.697266 114.09137 7304.710449 117.069778 11513.071289 119.085663 44026.441406 121.101013 41379.179688 126.102631 31694.435547 128.118271 37585.464844 129.069611 4447.799316 129.102386 7454.850586 130.086136 51337.566406 131.085403 26175.771484 132.055176 6826.329102 132.065445 490373.34375 133.060593 93362.117188 133.070175 5644.686035 133.101074 41072.222656 135.116745 40250.574219 138.091339 4583.222168 139.143799 4267.884766 143.085358 13345.962891 144.080887 9354.735352 144.09549 6001.129883 144.101349 10403.691406 144.113007 309878.03125 145.101059 41171.402344 145.144653 12829.56543 147.116516 51609.585938 149.132553 52366.167969 151.111191 8126.515137 154.09761 8103.891602 157.101044 16482.265625 158.080811 11153.334961 159.116486 43648.503906 160.072815 6676.632812 161.093796 5349.155762 161.132095 50965.078125 163.111542 25263.775391 163.148026 17777.205078 166.122253 4947.641113 169.100647 6257.22998 171.117157 10265.541992 172.108292 61482.832031 173.132126 21753.849609 174.091019 9127.946289 175.111572 12025.013672 175.147568 43299.953125 177.126923 49397.640625 177.162674 6069.044434 183.116241 11080.25293 185.132355 21872.261719 187.147934 16339.108398 189.135056 109641.421875 189.163025 18251.578125 191.142807 8773.128906 197.132599 10295.951172 199.147659 16185.461914 201.163101 39327.234375 203.14296 9763.37207 205.157898 5880.374512 211.147614 29589.943359 213.163681 23190.166016 215.102798 10950.320312 215.178894 16934.492188 220.132935 6373.76123 225.163406 14624.810547 227.178879 14346.543945 229.19487 6709.463867 234.146591 6110.067383 239.179169 18768.697266 243.173874 11567.868164 257.189514 6768.599121 265.195343 5994.145996 286.217712 6054.920898 295.241394 12682.211914 297.256622 13160.426758 321.257233 79344.21875 339.26828 82539.78125 368.292877 26371.160156 396.289185 155020.421875 414.298401 8095.534668 471.321136 30093.912109 502.991028 5372.256348 545.365601 5310.765137 602.374023 46711.664062 620.44751 539037.75 621.435913 14212.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016357675 PEPMASS=620.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-25(30(43)44)6-4-5-15-36-31(34)35/h19-26,29,38-39H,4-18H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H4,34,35,36)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1 INCHIAUX=BRUFUUWEKSKQNZ-BWHUUIFBSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357675 SCANS=247 53.397282 8008.269043 56.03323 6928.98584 60.056278 17402.103516 62.977219 7761.675293 67.054909 20022.716797 67.316116 6703.796875 68.933319 15870.456055 68.937439 107462.453125 69.79406 7081.39209 73.256889 7937.669434 76.039818 36921.652344 79.05497 9103.389648 81.070297 32812.800781 83.086166 10091.407227 84.076248 17509.263672 84.081352 329706.28125 85.065132 45437.601562 86.097008 108730.90625 92.547997 23056.115234 92.554443 41839.960938 93.070427 24687.486328 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27190.078125 177.127655 33808.457031 185.132751 17677.964844 187.148071 21588.642578 188.125763 9204.274414 189.134735 157197.109375 191.143158 11348.935547 197.132889 15715.288086 201.16333 29935.929688 214.223953 10291.263672 215.179443 17304.972656 229.159882 11773.835938 321.257935 15774.345703 339.269714 19940.433594 414.3013 19066.03125 517.394348 21814.056641 542.395691 22106.494141 545.358948 26554.554688 558.434448 14119.172852 576.448303 42230.425781 602.428101 14978.897461 620.437317 1921155.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357676 PEPMASS=620.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-31(35)36-15-5-4-6-25(34)30(43)44/h19-26,29,39H,4-18,34H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H3,35,36,38)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1 INCHIAUX=GLUJYLLEJFYHEN-BWHUUIFBSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357676 SCANS=248 50.470539 4010.224365 56.120419 3851.754395 60.056339 5853.706543 67.054893 9769.727539 68.050308 23844.316406 68.932083 15199.501953 68.937393 35716.304688 69.070572 8540.59082 72.081467 5103.208984 76.039902 42989.203125 79.054733 10149.019531 79.921806 4499.584961 81.070511 31351.099609 81.672997 5057.510742 83.085861 5669.788574 84.081337 97089.296875 85.065269 21767.160156 86.060593 128183.625 86.096848 28537.228516 91.054642 15547.429688 92.549751 30770.451172 92.556084 11576.236328 93.070328 27422.701172 95.086052 35058.40625 105.069969 40477.09375 107.085747 47117.789062 109.101212 15923.448242 111.080467 5700.894531 111.091568 7804.867676 112.075859 35615.515625 114.055077 19897.697266 114.09137 7304.710449 117.069778 11513.071289 119.085663 44026.441406 121.101013 41379.179688 126.102631 31694.435547 128.118271 37585.464844 129.069611 4447.799316 129.102386 7454.850586 130.086136 51337.566406 131.085403 26175.771484 132.055176 6826.329102 132.065445 490373.34375 133.060593 93362.117188 133.070175 5644.686035 133.101074 41072.222656 135.116745 40250.574219 138.091339 4583.222168 139.143799 4267.884766 143.085358 13345.962891 144.080887 9354.735352 144.09549 6001.129883 144.101349 10403.691406 144.113007 309878.03125 145.101059 41171.402344 145.144653 12829.56543 147.116516 51609.585938 149.132553 52366.167969 151.111191 8126.515137 154.09761 8103.891602 157.101044 16482.265625 158.080811 11153.334961 159.116486 43648.503906 160.072815 6676.632812 161.093796 5349.155762 161.132095 50965.078125 163.111542 25263.775391 163.148026 17777.205078 166.122253 4947.641113 169.100647 6257.22998 171.117157 10265.541992 172.108292 61482.832031 173.132126 21753.849609 174.091019 9127.946289 175.111572 12025.013672 175.147568 43299.953125 177.126923 49397.640625 177.162674 6069.044434 183.116241 11080.25293 185.132355 21872.261719 187.147934 16339.108398 189.135056 109641.421875 189.163025 18251.578125 191.142807 8773.128906 197.132599 10295.951172 199.147659 16185.461914 201.163101 39327.234375 203.14296 9763.37207 205.157898 5880.374512 211.147614 29589.943359 213.163681 23190.166016 215.102798 10950.320312 215.178894 16934.492188 220.132935 6373.76123 225.163406 14624.810547 227.178879 14346.543945 229.19487 6709.463867 234.146591 6110.067383 239.179169 18768.697266 243.173874 11567.868164 257.189514 6768.599121 265.195343 5994.145996 286.217712 6054.920898 295.241394 12682.211914 297.256622 13160.426758 321.257233 79344.21875 339.26828 82539.78125 368.292877 26371.160156 396.289185 155020.421875 414.298401 8095.534668 471.321136 30093.912109 502.991028 5372.256348 545.365601 5310.765137 602.374023 46711.664062 620.44751 539037.75 621.435913 14212.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016357677 PEPMASS=620.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O6/c1-19(7-10-27(40)37-18-28(41)42)22-8-9-23-29-24(12-14-33(22,23)3)32(2)13-11-21(16-20(32)17-26(29)39)38-31(35)36-15-5-4-6-25(34)30(43)44/h19-26,29,39H,4-18,34H2,1-3H3,(H,37,40)(H,41,42)(H,43,44)(H3,35,36,38)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,32+,33-/m1/s1 INCHIAUX=GLUJYLLEJFYHEN-BWHUUIFBSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357677 SCANS=249 53.397282 8008.269043 56.03323 6928.98584 60.056278 17402.103516 62.977219 7761.675293 67.054909 20022.716797 67.316116 6703.796875 68.933319 15870.456055 68.937439 107462.453125 69.79406 7081.39209 73.256889 7937.669434 76.039818 36921.652344 79.05497 9103.389648 81.070297 32812.800781 83.086166 10091.407227 84.076248 17509.263672 84.081352 329706.28125 85.065132 45437.601562 86.097008 108730.90625 92.547997 23056.115234 92.554443 41839.960938 93.070427 24687.486328 95.086037 42050.820312 95.83918 8225.828125 102.091698 11949.027344 105.07003 30634.734375 107.085831 43208.070312 109.101501 20231.730469 111.092041 22124.300781 112.07592 38565.832031 114.102623 10076.871094 119.085587 41464.636719 120.874611 8836.483398 121.101128 42459.164062 123.348358 8400.011719 124.175011 9239.543945 126.102753 100572.734375 127.086723 15212.068359 128.118286 170302.28125 129.101944 21054.003906 129.864365 8334.983398 130.086197 122437.84375 131.085388 9309.376953 132.065613 16783.876953 133.101288 43572.75 135.116837 43994.644531 136.086395 8294.048828 144.113022 920740.5625 145.101288 26649.896484 145.144714 36818.03125 147.116898 46398.097656 149.132538 39320.71875 154.097534 39746.105469 155.082199 15069.510742 157.100983 9947.399414 158.081314 19533.609375 159.11647 42560.046875 161.132782 34652.140625 163.11232 24578.583984 163.148056 19503.720703 172.107742 155893.78125 173.095856 10001.950195 173.132584 25900.164062 175.112366 21085.144531 175.148117 27190.078125 177.127655 33808.457031 185.132751 17677.964844 187.148071 21588.642578 188.125763 9204.274414 189.134735 157197.109375 191.143158 11348.935547 197.132889 15715.288086 201.16333 29935.929688 214.223953 10291.263672 215.179443 17304.972656 229.159882 11773.835938 321.257935 15774.345703 339.269714 19940.433594 414.3013 19066.03125 517.394348 21814.056641 542.395691 22106.494141 545.358948 26554.554688 558.434448 14119.172852 576.448303 42230.425781 602.428101 14978.897461 620.437317 1921155.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357678 PEPMASS=563.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=WRLOJJBSNOUNPY-NQIOCSQMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357678 SCANS=250 55.055012 125745.34375 56.42902 127013.851562 62.59304 313238.875 62.596481 1333941.875 62.60358 157401.828125 67.054832 270239.625 67.458321 107419.15625 68.050194 1167069.25 69.070488 183050.0 70.927567 108014.742188 72.081429 568898.5625 76.039963 1198651.625 79.054947 243530.4375 81.070549 823229.0625 82.460648 112192.453125 83.086021 309796.09375 85.63356 113236.132812 86.060608 7480090.0 91.054733 356552.1875 92.550697 901343.6875 93.070343 880702.1875 95.085991 1295807.75 97.076271 228297.734375 105.070297 885932.0 107.085861 1325709.25 109.064484 143642.78125 109.101471 814258.4375 114.055321 455104.90625 114.102829 2295910.25 115.106293 318433.75 119.085739 1374177.125 121.101334 1409892.625 123.080978 140753.53125 123.116791 267584.65625 126.80381 125226.460938 130.050049 139742.328125 131.085297 425098.71875 132.065491 23917438.0 132.08609 187561.640625 133.101151 1499955.875 135.116531 1463513.0 137.095932 238620.953125 143.084763 299361.90625 144.065353 371519.15625 145.101013 1148457.5 147.080444 167714.796875 147.116638 2047827.5 149.096039 235488.125 149.132599 1553994.875 149.143341 251306.53125 151.110886 138838.5625 156.065598 282315.75 157.101089 460148.46875 158.080963 1222161.75 159.116592 1416997.375 161.096848 178878.453125 161.132233 1788137.5 163.111282 935903.1875 163.147751 881275.6875 169.101273 276978.59375 171.116714 311559.40625 173.132385 762470.25 175.111404 921715.0 175.147766 1046384.8125 177.127243 1323116.625 183.116547 280493.46875 185.132385 560627.75 187.112823 240811.6875 187.148529 660997.5625 189.126328 716528.5625 189.163666 573549.8125 191.143234 423348.46875 197.132797 297524.375 199.148071 497004.8125 201.163971 1332015.875 203.142929 376341.84375 211.147171 728547.4375 212.127792 224186.671875 213.163879 438304.90625 215.179352 816746.5 217.158249 239740.03125 225.164734 364070.25 229.158661 500557.96875 229.194687 308604.0 231.174591 237204.609375 238.143707 331222.125 239.179428 333096.8125 241.195358 164050.53125 243.174072 226798.109375 243.2099 159047.09375 250.143753 152092.03125 252.158371 280528.40625 257.18985 460755.40625 266.1745 180955.40625 297.257721 245995.703125 304.191345 181157.046875 306.204468 177371.484375 316.88797 159873.25 318.207733 154866.8125 321.257019 894857.5 339.268127 1386180.0 414.299561 948859.6875 503.036682 175985.953125 504.386749 1374848.375 545.354797 349961.0 563.366089 25089646.0 563.436401 2751195.25 563.552979 189147.375 564.368408 506147.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357679 PEPMASS=563.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=WRLOJJBSNOUNPY-NQIOCSQMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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92928.984375 295.240204 59452.890625 297.255188 105541.210938 299.51358 57108.988281 304.191986 67035.5 320.224609 70055.546875 321.257568 941486.0625 332.22049 123071.085938 339.267548 1567874.375 357.279785 73017.929688 414.2995 1644034.125 440.315796 72470.773438 499.386078 276533.25 517.400024 225672.421875 545.394287 6165723.0 563.404907 11164094.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357680 PEPMASS=563.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=WRLOJJBSNOUNPY-NQIOCSQMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357680 SCANS=252 53.548382 75301.804688 55.055031 87950.859375 60.987209 89800.71875 62.596451 428631.625 62.75127 86410.1875 66.531059 97771.609375 67.054863 83056.90625 68.05014 451811.3125 74.387711 78036.640625 74.645714 82804.039062 76.039871 477701.96875 77.153526 83407.960938 79.054848 147378.25 81.07045 407125.5625 86.060593 2449876.0 91.054749 97328.773438 92.549271 341207.625 93.070137 451785.59375 95.08593 579869.125 95.298912 85426.34375 104.071007 83538.875 105.070038 429641.3125 107.085739 769954.5625 109.101357 316487.1875 119.085548 734430.6875 121.101181 632331.6875 131.085571 267740.15625 132.055206 226789.59375 132.06543 10906926.0 133.101059 820949.3125 135.116806 551927.6875 143.085251 144125.5 145.101151 552745.4375 147.116745 809772.9375 149.132385 682888.0625 155.085693 104566.546875 156.065369 153570.34375 157.10199 216036.109375 158.081284 563327.5625 159.116623 615270.6875 161.132233 651265.3125 163.111725 470191.1875 163.147903 252442.53125 169.100815 156068.859375 171.11647 213908.25 172.096436 110841.914062 173.132614 334964.03125 175.111374 241313.96875 175.147705 731699.6875 177.126984 732153.25 185.132248 235076.09375 187.147858 265589.5625 189.127045 237952.9375 189.162537 215120.34375 191.143005 267207.40625 197.133026 138148.78125 199.147964 235441.40625 201.163361 687767.8125 203.177994 112644.90625 211.148178 181502.09375 213.163452 231189.765625 215.179337 366839.90625 217.159027 126222.390625 227.180176 134003.640625 229.158554 247616.140625 229.194199 140484.328125 231.174744 160103.75 238.14325 231047.90625 239.179108 152134.921875 240.158356 107431.6875 243.174255 120749.328125 252.159134 137118.53125 257.190002 202615.171875 297.258179 108171.296875 321.256531 572394.0 339.268311 861018.25 414.299927 899342.9375 542.93689 101288.828125 545.358948 304066.75 550.976746 82656.703125 563.276855 162295.328125 563.367981 7740039.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357681 PEPMASS=585.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O7/c1-17(4-7-26(36)32-15-27(37)38)21-5-6-22-28-23(9-11-31(21,22)3)30(2)10-8-19(12-18(30)13-25(28)35)33-16-20(34)14-24(33)29(39)40/h17-25,28,34-35H,4-16H2,1-3H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19?,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=WRLOJJBSNOUNPY-NQIOCSQMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357681 SCANS=253 53.641579 2591.003174 54.142899 3182.641846 55.420589 3082.664062 63.112869 2295.610107 65.038879 20351.617188 65.043068 12638.362305 67.055077 3532.97998 68.380501 2795.325195 76.03981 12668.025391 81.070198 6996.641602 83.085953 3603.266846 85.759033 2851.244141 91.05439 16448.974609 92.551598 13625.267578 93.070229 12567.292969 95.060707 9021.59082 95.0858 15359.764648 100.220154 3228.314697 105.070259 23483.130859 107.085869 14630.205078 109.101341 7409.840332 112.086868 13035.482422 119.049316 11895.698242 119.085632 11445.791992 121.064484 11949.472656 121.101562 16890.371094 123.117531 4301.150879 131.085098 6103.838379 133.101135 14226.488281 135.11673 14351.598633 137.059555 194875.96875 137.068344 4387.970215 138.091507 3559.278809 144.080444 4837.68457 145.100815 13157.987305 147.117065 17783.101562 149.132019 8654.155273 154.046783 20571.087891 154.086166 39593.542969 156.065948 3394.671143 157.101257 3960.550293 158.08107 10269.811523 159.11644 13614.334961 161.13237 15210.994141 163.11145 8369.524414 169.100174 4694.263184 171.116348 7386.098633 173.13208 8276.96582 174.090988 5096.117676 175.111206 8687.34668 175.148148 10375.169922 177.126892 10149.19043 181.294327 3313.541504 183.117096 4848.385254 185.132523 3680.153809 189.127304 4718.897461 191.143326 3639.020752 195.116837 3571.249268 199.148132 5403.250977 201.162979 9983.65918 211.147491 5438.145508 213.163712 6428.045898 215.178329 5062.768066 239.178848 5510.199219 268.342438 3453.222168 297.125427 3314.6521 316.308014 3277.421631 321.258301 4011.57666 339.268066 5387.690918 454.291962 13845.25293 510.31366 9602.303711 521.331787 10391.686523 526.021729 4187.165527 549.36853 4547.666504 567.373169 10876.552734 585.343933 308988.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016357682 PEPMASS=629.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O8/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-27(38)28(39)15-20/h5,8,15,19,21-26,29,32,37-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26?,29-,32+,34+,35-/m1/s1 INCHIAUX=YTAVZQWHAZQUDI-NJBRMUBVSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357682 SCANS=254 52.499359 4266.415527 55.05484 6092.248535 59.390942 4831.551758 67.054947 11712.829102 69.070587 6043.740723 69.927582 4648.919922 69.930542 9712.349609 69.933067 4477.998047 73.154533 4193.59668 75.633247 4539.859863 76.03054 4598.426758 76.039932 49574.058594 76.900513 4351.572754 79.054657 9636.260742 81.070473 36388.339844 83.086052 5476.34082 91.054642 18547.109375 92.550713 30519.787109 93.070297 32414.738281 94.07354 4980.373047 95.0495 4537.809082 95.085953 42917.015625 97.830544 5255.427246 105.070099 42087.105469 107.049271 11638.125 107.085739 49951.828125 107.14064 4887.240234 108.088913 7388.319336 109.101097 25253.523438 110.059914 6639.868652 111.044357 11748.086914 117.070282 5439.058594 119.085587 40200.4375 121.101227 55447.878906 122.105011 5366.073242 123.081017 6030.31543 123.116364 10594.233398 131.085434 22702.828125 133.101059 48990.6875 134.059845 81810.109375 135.043961 48848.519531 135.063354 23589.173828 135.116577 43974.050781 138.055115 29303.492188 138.093048 4660.085938 138.12825 5142.367188 139.038666 86588.09375 141.070999 6224.611816 143.085281 15547.134766 144.080215 5231.744629 145.100906 39918.171875 147.116653 59250.0625 149.132187 39843.667969 150.136108 5251.63623 151.086487 54766.996094 152.070435 215232.90625 152.090057 14445.944336 156.064941 7123.894531 157.100739 20292.544922 158.080963 47053.390625 159.116806 48023.699219 161.132584 60881.410156 162.135239 6404.504883 163.038788 18363.029297 163.11113 32113.708984 163.14801 19910.671875 169.101013 13807.428711 171.116562 13450.135742 173.132294 21169.765625 174.0914 6678.241211 175.111923 23285.189453 175.14769 37900.101562 177.127274 45299.425781 180.065094 90985.054688 180.079559 7529.168945 181.049332 147154.671875 181.06839 27503.425781 183.11676 10731.791016 185.132523 16815.1875 187.148163 18164.753906 189.127228 20267.775391 189.164047 13448.952148 194.262756 5802.348145 197.091919 113606.625 197.109558 7851.514648 197.131836 8119.103516 198.056702 6386.307617 198.060547 4037.90625 198.076065 268382.40625 198.09494 45241.621094 198.113068 9037.095703 199.148117 21878.320312 201.163788 37835.867188 202.166718 6366.278809 203.142563 8422.961914 209.34404 4757.040527 211.14772 21729.414062 213.163742 12658.469727 215.179153 27597.376953 217.194611 6720.89502 222.055191 5046.936035 225.164246 7794.441895 227.17865 8841.746094 229.158997 14722.786133 229.194305 7532.029785 231.174744 6633.807617 238.144745 7608.508789 239.179855 16893.580078 241.194778 8132.163574 243.209457 6419.399414 252.158493 16070.012695 257.18869 12168.936523 264.160431 10126.788086 291.281219 5480.680664 321.25769 22969.029297 322.260345 6958.126953 339.268127 41777.742188 340.269592 10049.665039 414.299866 24670.738281 415.302307 7090.858398 611.383728 62790.378906 629.384338 364567.75 630.388977 10749.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016357683 PEPMASS=629.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O8/c1-19(4-9-30(41)36-18-31(42)43)23-6-7-24-32-25(11-13-35(23,24)3)34(2)12-10-22(16-21(34)17-29(32)40)37-26(33(44)45)14-20-5-8-27(38)28(39)15-20/h5,8,15,19,21-26,29,32,37-40H,4,6-7,9-14,16-18H2,1-3H3,(H,36,41)(H,42,43)(H,44,45)/t19-,21+,22?,23-,24+,25+,26?,29-,32+,34+,35-/m1/s1 INCHIAUX=YTAVZQWHAZQUDI-NJBRMUBVSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357683 SCANS=255 51.848999 3257.142822 52.494751 3323.112793 55.018551 4750.436523 55.054909 18995.681641 61.03857 3533.86792 67.054871 35757.414062 67.929649 19458.818359 69.07045 12442.927734 69.93084 49204.058594 76.039963 125047.367188 79.054832 40182.921875 81.070473 116071.757812 83.049431 6519.399902 83.086067 26605.84375 84.044823 4106.936035 85.065193 12342.790039 91.054703 51326.25 92.553337 25849.746094 93.070328 121866.601562 95.049179 6121.134766 95.085907 151918.703125 95.09111 2796.931152 97.10125 4917.104492 105.070168 131161.53125 107.049339 42172.953125 107.08577 180148.609375 107.09185 2553.305908 107.093262 4765.947266 109.064987 12949.06543 109.101318 69885.890625 110.060257 6462.980469 111.044197 61529.367188 111.080521 8491.754883 112.075813 15389.095703 117.070152 20851.873047 119.048729 6359.816406 119.085632 161557.25 121.064293 5871.263672 121.101288 184144.453125 121.108551 3590.735352 121.110184 6722.222168 123.080338 11678.325195 123.116707 22915.189453 125.095749 10939.884766 129.069748 11373.464844 131.085312 62110.425781 133.101089 196793.703125 133.110001 4256.001465 134.059845 8948.035156 135.043915 228508.765625 135.054642 6633.023926 135.08049 10350.957031 135.106049 7028.684082 135.116684 181301.53125 137.059891 10629.030273 137.095825 17380.607422 138.091476 6669.085938 139.027679 8503.921875 139.038757 374716.5 139.049988 8631.316406 141.070145 4103.399902 143.085251 34844.695312 144.093277 10532.945312 145.100998 118934.84375 145.110321 2588.710205 147.08078 5957.364746 147.116669 196826.140625 149.096375 25689.667969 149.132324 160897.296875 151.111435 19457.650391 152.070419 931048.0625 152.104553 5975.175293 153.073456 13512.873047 155.085419 17073.970703 156.065399 24469.376953 156.093201 5988.277832 157.100922 39857.179688 158.080948 120146.796875 159.116653 157008.65625 159.12735 2978.557617 161.095718 22506.6875 161.118576 7738.842773 161.132233 180835.109375 163.03862 71916.554688 163.111465 113076.15625 163.147766 72156.976562 165.126846 9693.983398 169.101105 24933.595703 171.116684 39952.296875 172.095795 10352.578125 173.132187 61861.214844 175.111816 58337.148438 175.147797 168876.5 176.152222 4713.063477 177.127151 213446.96875 177.163605 9914.44043 181.049225 663131.4375 182.052643 6951.02002 183.116592 27236.300781 184.09729 8323.321289 185.132126 55288.75 187.112244 8893.077148 187.147934 57896.375 189.12706 66895.195312 189.163528 50196.90625 191.143143 48109.890625 195.117645 5276.152832 196.12561 4757.525879 197.13208 21527.794922 198.062042 26233.171875 198.07579 1270638.375 198.106659 7736.272461 198.113113 13840.250977 199.079559 11254.204102 199.147552 44569.945312 201.126755 5615.875488 201.163651 140450.203125 203.142227 26482.246094 203.179306 15611.761719 205.158783 8178.916992 209.132858 9895.867188 211.14743 51924.582031 212.128204 16060.414062 213.163361 49383.972656 215.14299 11193.267578 215.179031 71889.046875 217.157791 19877.769531 217.195053 9886.40918 224.127731 9170.830078 225.1633 27276.734375 226.142731 7415.600098 227.179016 22904.396484 229.15799 33489.136719 229.194687 18403.830078 231.173981 17007.970703 238.143494 33409.632812 239.178238 38585.328125 240.159058 7987.460449 241.195938 21924.005859 243.174408 23531.791016 243.210541 15516.169922 245.190125 10395.417969 250.143356 15879.292969 251.179138 5514.036133 252.15889 43380.765625 253.19458 8177.561523 254.229401 4244.30127 257.188873 27576.46875 264.159668 18360.552734 265.193542 10300.675781 266.174347 9276.069336 278.17395 7801.798828 279.209961 9689.049805 292.190948 7580.806152 297.257477 16371.624023 304.19046 11918.583984 311.238007 5916.183594 311.274017 6826.137695 321.257141 83975.945312 332.221954 11742.467773 339.267395 106880.484375 344.621338 4842.352051 370.28537 4912.696777 414.299591 120418.515625 565.362305 9835.027344 583.374878 10324.060547 585.611694 4717.369141 611.368225 349723.28125 611.471924 8713.612305 612.371948 12418.355469 629.37854 893586.625 630.380371 44316.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016357684 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=HEUPXROVXOLUOR-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357684 SCANS=256 55.01865 13054.580078 55.054901 55230.472656 60.044891 21376.576172 60.599171 94327.5 62.596809 32379.503906 62.60033 161562.296875 63.711151 12062.212891 67.054993 113191.617188 68.049988 13818.208984 69.070396 51637.40625 70.025726 11402.705078 73.175926 10807.901367 76.035713 21336.164062 76.039963 426202.65625 79.054787 137930.34375 81.070503 366884.84375 81.719887 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17888.705078 470.36377 19389.013672 499.390808 55780.539062 517.40448 50474.984375 522.72168 14940.483398 545.394775 1705669.875 563.406433 2890757.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357685 PEPMASS=563.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=HEUPXROVXOLUOR-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357685 SCANS=257 54.660278 2520.799072 57.07058 8998.789062 67.054871 6429.619141 76.040001 99177.4375 79.054871 4221.587891 81.070549 16111.823242 83.086357 4745.569336 85.065178 16574.642578 86.060669 4139.609375 91.054649 6802.691895 92.552147 14816.951172 93.070168 10382.632812 95.085907 18174.720703 105.070328 16976.720703 107.08596 19575.148438 109.101433 14189.789062 111.206512 3533.745117 112.039673 10000.165039 112.075684 22097.65625 114.055138 9037.683594 114.091309 7350.437988 115.050209 8288.980469 118.065086 4693.37207 119.085747 16891.177734 120.080719 3502.432373 121.101303 22505.621094 123.116997 5241.573242 125.096283 4482.855469 130.065735 3139.874756 131.085297 13484.989258 132.065353 8828.855469 132.0811 5945.659668 132.101852 158560.203125 132.110306 2777.179932 133.060699 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257.189728 4561.056152 265.194885 7473.123047 285.257141 3342.69165 295.242157 13452.621094 297.257263 12033.092773 311.238342 3202.57666 321.227478 2462.176758 321.256866 78384.304688 337.25119 6918.585449 339.267731 101818.132812 357.277985 3768.935547 368.294617 36423.804688 388.615936 3912.999023 396.289307 145418.453125 414.300262 70630.90625 527.38324 10632.341797 545.371094 24955.220703 563.367554 11716.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016357686 PEPMASS=585.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=HEUPXROVXOLUOR-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357686 SCANS=258 55.05479 5925.197754 55.89019 3391.592041 57.900391 2804.121094 59.21138 2849.313232 59.794971 3028.396729 62.777401 3960.477051 63.041672 4373.089355 65.039429 6103.71582 65.043083 40684.011719 67.054802 9219.386719 70.475563 3643.312988 76.039948 31873.273438 79.054649 11492.936523 81.070503 28517.472656 82.059433 3323.733154 85.065048 4814.794922 91.054604 34094.78125 92.550911 26294.755859 93.070236 30786.988281 95.085907 41092.128906 95.371178 3360.79834 97.065224 3572.365967 104.070961 4517.775879 105.070168 40051.765625 106.06469 3973.887207 107.085831 45189.335938 109.065277 4405.535156 109.101486 17118.623047 117.069962 5590.507812 119.049103 25598.900391 119.085793 41907.832031 121.06514 3467.406494 121.101402 42048.292969 123.080978 4882.237305 123.116623 5919.979004 130.064941 12365.835938 131.08522 13964.068359 133.101044 57417.699219 135.043655 4850.927734 135.116623 42315.40625 136.047318 5814.244141 136.075607 7524.663086 137.05954 508293.46875 143.084747 6431.020508 145.100967 29778.947266 147.116516 42100.695312 149.095795 6558.180176 149.132202 39972.585938 151.111694 4629.999023 152.07045 10746.669922 153.07341 5392.686035 154.073502 5780.07373 154.086105 157041.953125 157.100845 10811.373047 158.080963 30699.789062 158.095123 7499.647949 159.116501 34015.65625 161.132019 38745.222656 163.111511 27250.625 163.148254 22459.626953 169.100586 6583.327637 171.116714 8371.794922 173.131973 22167.880859 174.0905 7533.314453 175.111633 10559.827148 175.147461 41435.660156 177.127075 67197.890625 183.116776 7715.868652 185.132263 13964.171875 187.148041 16640.265625 189.127289 14982.526367 189.163422 13018.072266 191.1427 12390.256836 197.132065 6034.280273 199.148514 12604.249023 201.163315 27327.001953 202.086243 4849.810059 211.147568 13290.608398 213.163101 11197.786133 215.179321 15093.155273 217.157608 5983.536621 225.163757 7448.084473 227.179428 5497.36084 229.159012 8672.095703 230.205002 3863.953369 232.831558 3765.156982 238.144135 6419.144531 239.179916 10638.694336 240.159882 4901.24707 241.195328 4459.6875 243.209702 4209.334961 252.158447 5872.179199 257.189789 9613.126953 297.257874 4207.149902 321.257599 13711.793945 334.120117 5156.018555 339.267792 19992.525391 414.299805 12193.830078 431.326141 6186.115723 442.333923 3886.439209 449.337585 5308.418457 537.520508 4169.875977 567.377991 93355.320312 585.389038 752239.625 586.393982 12229.979492 END IONS BEGIN IONS TITLE=CCMSLIB00016357687 PEPMASS=580.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-18(2)14-25(30(39)40)34-21-10-12-31(4)20(15-21)16-26(35)29-23-8-7-22(32(23,5)13-11-24(29)31)19(3)6-9-27(36)33-17-28(37)38/h18-26,29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=HEUPXROVXOLUOR-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357687 SCANS=259 53.360939 2831.955322 53.487259 2753.65918 53.987122 2466.517822 55.26115 2464.176758 57.070461 3917.116943 60.861279 2715.046875 65.631523 3084.977051 76.036209 3375.55249 76.040039 34561.84375 81.070236 9025.417969 85.065308 4974.935059 91.054962 4184.222168 92.548889 16859.796875 92.55529 6824.48291 93.070374 3474.615479 95.085869 4833.024902 103.054527 3236.160645 104.062553 3492.295166 104.67907 2672.227539 105.034012 3069.20874 105.070236 77718.460938 107.086098 6391.121094 109.100578 3032.446777 112.040123 3436.095459 112.047737 2931.239014 112.075928 6169.364258 114.091339 5486.065918 119.085579 4058.299072 121.100868 4802.673828 130.064957 14495.956055 131.085419 4918.185547 132.081055 15919.254883 132.101944 81128.898438 133.060562 14433.821289 133.100998 8307.783203 135.11676 4666.270996 145.076263 5255.464355 145.101135 5720.478516 147.116501 7293.790527 149.13179 5719.971191 157.101242 8269.152344 158.096191 5126.10791 159.116623 11662.723633 161.132553 5867.601562 171.115768 3825.838623 173.132568 4812.49707 175.148087 6068.243652 177.126846 5028.347168 183.117035 4239.584473 185.131851 4986.349121 189.123413 28936.902344 199.146805 4628.072754 201.163315 5470.801758 202.085876 7883.161133 210.127563 17561.845703 211.147507 4190.841309 213.162888 5947.256348 216.838455 2877.520996 220.111206 5899.73877 227.179657 5070.88916 239.179993 6541.013184 240.138702 7087.095703 240.819305 3130.647949 241.194824 5306.932617 254.202057 8929.397461 255.210953 5842.901855 259.006744 3398.124756 295.239746 4204.564941 313.895233 3297.897705 321.257874 28795.978516 328.169556 18051.851562 337.251892 6271.045898 339.267578 51488.988281 341.2005 25348.683594 343.215271 10057.197266 352.284546 3430.266602 368.293213 14457.800781 396.289215 76095.335938 414.299652 36579.59375 527.387817 15269.095703 545.391663 4070.005127 580.3302 28160.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016357688 PEPMASS=571.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CZHHZWCWTVYPKK-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357688 SCANS=260 50.895351 2617.359375 53.143761 4518.984375 55.054699 4658.279785 55.144791 8248.904297 56.779148 2588.149658 58.06551 8026.395996 59.68811 3169.348389 63.48167 3983.815918 63.490681 8378.035156 66.096443 2784.078857 67.054497 5808.413574 69.070198 3033.607422 72.189957 2715.340576 76.039993 18531.822266 79.054359 6414.824219 80.381157 2850.305664 81.070549 17144.298828 83.060516 12145.015625 91.054199 11834.708984 92.551064 25227.074219 93.070419 23616.205078 95.060837 62528.628906 95.085999 20471.392578 104.070572 8961.211914 105.070374 28714.708984 107.085869 29805.96875 109.101334 18534.789062 110.071129 9289.605469 112.087143 110076.734375 112.094803 6184.862793 117.07003 4047.279297 119.085747 26431.220703 121.101341 29394.78125 122.026588 7057.481934 123.11689 6889.086426 126.031357 2913.792236 131.085495 12760.680664 133.101151 29858.917969 134.059937 7442.97168 135.116913 26362.359375 140.03743 435302.15625 143.085236 4327.916016 144.080627 8678.301758 145.101349 21782.189453 147.11673 32107.738281 149.096451 4946.469727 149.13208 22306.939453 151.111877 3866.220703 156.065475 4050.364502 156.076996 6538.124023 157.100845 10685.350586 158.081512 17141.798828 158.092697 4082.04248 159.116882 27181.222656 161.132156 30568.935547 163.111954 18439.621094 163.148117 10662.740234 169.100922 6902.651855 171.117386 6627.256836 173.132919 11590.566406 174.091278 6490.358398 175.111984 14930.87207 175.147446 20204.693359 177.127045 24637.826172 177.138382 2828.970703 178.054138 12429.410156 180.065582 6793.053223 183.117294 5189.679199 185.132965 10368.569336 187.149078 10823.401367 189.128265 12375.643555 189.164093 6560.63916 190.097824 3193.175537 191.142883 4658.80127 197.092575 13674.541992 197.132416 5661.077637 198.112976 3617.962402 199.149017 12391.249023 201.163208 23242.443359 203.143158 3406.662109 211.148972 9681.667969 213.163666 6457.914551 215.17926 15181.821289 217.160278 3328.163086 225.165085 4535.813965 229.15918 5370.805664 229.196426 6386.602051 239.180328 7845.476074 241.195633 4032.155762 250.146851 3251.412598 264.161835 3753.410889 267.727325 3449.140381 277.400238 3152.597656 285.066376 3529.162109 319.969696 3208.535645 321.260254 13680.421875 339.268188 16652.525391 387.518188 3461.040039 414.30072 21386.662109 435.093567 3565.514893 478.297852 60362.433594 496.309082 109820.289062 514.321045 28172.222656 525.386414 29913.013672 553.327087 40902.285156 553.413025 3897.196289 571.363708 15595.59082 571.429382 123402.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016357689 PEPMASS=571.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CZHHZWCWTVYPKK-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357689 SCANS=261 51.142799 25729.140625 53.144131 58737.519531 53.63625 10432.175781 55.055099 12554.805664 55.14534 49461.566406 58.065811 35911.601562 61.48085 15468.212891 63.482151 15823.285156 67.055054 23690.708984 76.040024 72256.929688 76.043587 10640.352539 79.054764 37200.335938 81.070518 92349.289062 83.086052 27490.544922 85.065376 22587.941406 90.175163 12568.602539 91.054893 37987.703125 92.552139 103881.632812 93.070297 112901.5 95.086014 94561.8125 95.585854 12858.427734 97.525284 12782.405273 105.070374 103259.0 107.085732 157184.640625 109.101692 70822.976562 112.076027 17656.503906 117.070099 23011.125 119.085777 134160.078125 121.064873 23960.765625 121.101387 132776.8125 122.02697 21168.927734 122.067932 15939.368164 123.11644 29756.050781 125.095703 17999.228516 131.085434 54415.425781 133.101379 146164.609375 134.189529 12879.242188 135.116592 135352.78125 138.090881 16800.201172 140.037476 1440276.0 140.04895 24306.326172 143.085403 34350.53125 145.101181 78370.445312 147.116959 165520.703125 149.09584 17806.191406 149.132339 113030.429688 151.111191 21965.783203 152.070282 41601.84375 156.065689 14516.847656 157.101501 25358.162109 158.0811 51601.285156 159.116669 152756.140625 161.132248 126456.320312 163.111389 62559.445312 163.147949 48043.925781 169.101562 22274.916016 170.376373 13862.583984 171.116394 23676.443359 173.132858 75616.578125 175.111465 56241.425781 175.148163 101332.96875 177.127075 128925.84375 178.052734 22292.220703 181.04837 34684.546875 182.489655 13676.854492 183.116638 25605.341797 185.13237 49564.984375 187.148254 50263.824219 189.127319 43910.480469 189.16394 48079.546875 191.142975 23005.058594 195.117294 15839.396484 197.131943 21335.126953 198.075974 54915.910156 199.148346 62233.398438 201.163773 144220.765625 203.178619 16827.708984 211.148056 54621.691406 213.163834 44654.121094 213.359711 14351.908203 215.180145 74129.195312 217.158981 31500.167969 225.164047 32012.621094 227.179947 22072.458984 229.158188 39350.625 229.195068 26586.615234 231.174576 19509.673828 239.178604 48073.453125 241.195526 21112.564453 251.179077 19807.59375 253.196213 21162.601562 254.203033 15501.061523 257.189178 24957.632812 265.195343 28604.34375 279.210907 20488.441406 321.257904 153193.171875 339.267303 76115.367188 368.226196 22690.302734 460.287231 449212.53125 478.298157 1234765.625 478.352509 21948.894531 479.301208 17405.591797 496.30896 883429.8125 496.373535 15673.076172 507.324615 88246.320312 525.332642 54357.398438 535.319946 190716.328125 553.329285 387927.375 571.327759 192353.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016357690 PEPMASS=588.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CZHHZWCWTVYPKK-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357690 SCANS=262 53.14407 3039.141846 54.632332 2905.421875 55.145142 6807.95459 58.0658 10992.993164 58.06847 2878.014404 61.480831 6138.686523 63.48217 22310.507812 67.054817 4266.562012 76.040077 21966.390625 79.054703 7851.739746 81.070442 18945.841797 83.086243 4420.338867 85.064987 4006.688232 91.054527 10144.369141 92.552818 18399.253906 93.070251 23464.398438 95.060921 5459.609375 95.085876 25909.085938 105.070183 31768.240234 107.085747 38988.894531 109.101479 11378.441406 111.080017 3748.957031 112.087349 8268.369141 117.06971 4725.259277 119.085587 22203.732422 121.065453 3349.429199 121.101334 31948.076172 122.027443 8937.378906 123.116913 6547.308105 125.096809 3778.484131 131.085297 14047.768555 133.101135 33375.175781 135.116516 28206.525391 137.095871 3448.108398 138.090805 4148.480957 140.037415 737579.25 143.085419 5250.481934 144.079971 4299.952148 145.101242 25870.154297 147.116638 45603.851562 149.096176 4836.819824 149.132538 41997.625 155.085892 3666.344971 156.06485 6567.646484 156.076569 3559.200439 157.10112 11398.991211 158.080933 31651.957031 158.656067 3429.329834 159.116348 33488.1875 161.132263 41066.738281 163.111267 21031.15625 163.147644 17396.441406 169.101089 5196.835449 171.116623 8937.260742 173.132172 12444.208984 174.090958 14066.112305 175.11142 11467.709961 175.147736 39239.421875 177.127106 37824.832031 183.116867 9198.24707 185.132477 17386.154297 187.147156 15967.333984 189.127396 10209.607422 189.163666 15301.65332 191.142548 11164.322266 197.132309 5130.031738 198.112549 4116.885742 199.147949 11903.026367 201.163651 37658.203125 203.144012 5662.227051 203.17923 6018.333496 211.147614 17418.089844 213.163803 14672.413086 215.143387 4833.383301 215.178772 20208.542969 217.157959 4478.135742 217.19577 3679.313965 225.16275 9439.932617 227.179108 5872.350098 229.158188 10982.863281 229.194901 8162.044434 231.172684 3664.711182 238.142929 6741.001465 239.179062 11798.805664 241.195282 3705.438477 243.209702 4230.186035 250.143723 3695.203857 252.158279 8158.311523 257.18869 7819.003906 265.194611 4261.272949 279.210541 4991.089844 282.282715 4023.959961 297.256165 3515.175293 306.884857 3729.744141 311.273132 4454.375 321.257141 36222.113281 339.267395 32855.449219 414.300079 50042.746094 460.289154 15926.033203 478.22879 3955.463867 478.297882 74451.375 496.235596 7178.600098 496.308502 158237.203125 514.319519 35408.261719 525.33606 35336.699219 553.330505 112463.039062 557.32019 6731.974121 571.340149 421425.3125 571.407532 6142.293457 572.34314 6840.789062 588.327637 19089.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016357691 PEPMASS=588.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O7S/c1-18(5-8-25(33)30-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(15-19(28)16-24(27)32)31(4)13-14-39(36,37)38/h18-24,27,32H,5-17H2,1-4H3,(H,30,33)(H,34,35)(H,36,37,38)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CZHHZWCWTVYPKK-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357691 SCANS=263 53.144131 28633.939453 55.14502 14908.164062 58.065929 7911.199219 60.38176 6595.535156 61.480869 19433.132812 63.482159 23250.025391 67.054893 8966.357422 71.920326 7369.571777 76.039886 41058.296875 79.054779 17162.861328 81.070473 40501.875 83.086113 9912.236328 84.772903 7366.77002 85.064636 7413.689453 91.054733 14221.392578 92.110329 6956.971191 92.548737 18178.451172 92.55471 18818.125 93.070122 35839.496094 95.085907 46585.929688 105.070343 42240.351562 105.696114 7056.103516 107.085922 66034.710938 109.101723 38352.714844 112.076187 9522.74707 115.588249 7327.476562 117.069649 8047.39209 119.085609 59965.507812 120.776138 6863.172852 121.101097 65326.246094 122.027023 8148.588867 123.080231 9579.130859 123.116699 10923.730469 124.929199 7938.96582 131.085739 19312.056641 133.100983 78398.585938 135.116882 53456.457031 137.059433 28001.960938 137.095291 10780.042969 138.062805 23152.699219 139.065262 12370.255859 140.037476 730379.3125 140.045563 14466.015625 140.048676 16147.774414 143.085205 15513.751953 144.08107 10191.118164 145.100662 38900.789062 147.116486 69292.945312 149.13237 52540.421875 157.101013 20828.429688 158.08046 38211.546875 159.116837 61851.894531 161.132034 47137.109375 163.111496 28781.007812 163.148209 26099.0 169.100586 15678.768555 171.116913 19030.310547 173.131943 37141.566406 175.111481 13952.03125 175.147446 40342.957031 177.127014 55998.457031 177.163208 11081.220703 178.053314 17641.677734 183.116562 13751.266602 185.132339 27278.898438 187.148026 17009.371094 189.127045 17059.771484 189.163467 29774.722656 191.143707 10374.958984 199.148285 16411.513672 200.155441 8681.745117 201.163712 80066.46875 203.143463 12747.075195 203.179642 9665.371094 211.147476 22329.056641 213.163727 30213.486328 215.179092 41455.539062 217.160828 10261.06543 225.163742 15814.957031 227.179276 14449.831055 229.158768 14855.045898 229.196014 16079.801758 239.17981 38760.285156 241.1931 9972.40625 243.175186 10609.768555 251.177917 11711.635742 253.194672 8554.232422 257.188568 13020.25293 279.208771 8058.652832 321.256561 91269.21875 339.267944 33717.398438 368.223633 9230.241211 389.583069 8493.037109 390.212891 9237.84375 414.303375 12259.375977 460.28717 210584.1875 478.227203 17709.761719 478.297821 565609.3125 496.30838 435832.5 497.313507 9609.944336 507.325378 51404.335938 514.31543 10292.665039 525.332947 51599.917969 529.540405 10698.84668 535.318726 122222.53125 553.329895 400986.875 570.384033 16359.291016 571.340271 409057.75 571.408386 6948.844727 571.432617 9344.344727 588.397888 132763.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016357692 PEPMASS=593.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O 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30627.529297 304.191681 31663.837891 306.207825 18851.316406 318.206818 21866.859375 321.257294 211445.390625 332.222809 49667.589844 339.267487 317703.34375 414.299805 523781.84375 533.356445 36614.351562 547.362427 20340.419922 575.368774 117040.734375 593.379517 790256.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357693 PEPMASS=593.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O 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NAME=o-acetyl threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H52N2O8/c1-17(6-9-26(37)33-16-27(38)39)22-7-8-23-28-24(11-13-32(22,23)5)31(4)12-10-21(14-20(31)15-25(28)36)34-29(30(40)41)18(2)42-19(3)35/h17-18,20-25,28-29,34,36H,6-16H2,1-5H3,(H,33,37)(H,38,39)(H,40,41)/t17-,18-,20+,21?,22-,23+,24+,25-,28+,29+,31+,32-/m1/s1 INCHIAUX=SYRXWXBAAUNKKD-LKZAMDHHSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357695 SCANS=267 50.068161 5800.850586 55.055069 17468.929688 56.05027 57696.328125 56.62624 6105.462891 65.930977 39066.261719 67.05481 18574.679688 68.1959 6739.343262 69.070602 15467.764648 74.060768 34005.125 76.039963 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143.085373 41746.828125 144.065399 186800.328125 144.080688 16094.347656 145.100967 87518.523438 147.079575 9299.933594 147.11676 191141.859375 149.096146 21873.78125 149.13237 99180.757812 151.111481 7308.758789 155.085098 13585.308594 156.065979 32839.984375 157.100876 44253.257812 158.080963 139970.40625 159.116623 143686.296875 161.096191 8904.072266 161.132233 156432.703125 162.01947 17318.40625 162.061859 8667.30957 162.06543 7831.800293 162.075851 510061.0625 162.08992 14369.25293 163.111389 78112.945312 163.147781 70650.929688 165.127243 11170.258789 169.101227 41270.921875 171.11673 36793.109375 172.09726 10561.37207 173.132385 55532.808594 174.091766 7155.456055 175.111557 76645.78125 175.147842 131243.5625 177.127136 112312.953125 177.163589 6967.15625 183.116409 33242.164062 184.097336 11192.40332 185.132187 56250.921875 187.111603 8387.102539 187.147949 53665.234375 189.127182 68516.734375 189.16301 38331.164062 191.143188 24960.876953 197.131897 32459.464844 199.147736 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9524.977539 357.280426 11220.317383 414.300018 140222.40625 414.353699 11429.475586 515.348511 23734.292969 533.357971 109910.75 547.374634 8370.049805 575.368835 69882.289062 593.378418 826797.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357696 PEPMASS=651.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N2O10/c1-19(4-7-27(38)35-18-29(41)42)22-5-6-23-31-24(11-14-34(22,23)3)33(2)13-10-21(16-20(33)17-26(31)37)36-25(32(44)45)12-15-46-30(43)9-8-28(39)40/h19-26,31,36-37H,4-18H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H,44,45)/t19-,20+,21?,22-,23+,24+,25+,26-,31+,33+,34-/m1/s1 INCHIAUX=RGSNOKYUCCOMPF-XEAFQEARSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357696 SCANS=268 51.337681 3937.886963 55.018761 3894.803467 55.055038 6729.96582 56.050098 18179.3125 67.054871 15945.390625 70.374802 22287.623047 72.375999 19185.833984 74.024338 9997.352539 74.060753 56168.53125 76.039993 43904.3125 79.054802 19863.160156 81.070534 51912.925781 83.085922 11621.210938 83.216316 4773.758301 84.044617 5005.680176 85.028542 4800.830566 91.05481 15511.050781 92.553787 27663.546875 93.070396 53421.089844 95.086037 58098.546875 96.23835 4661.777344 101.023819 12046.038086 102.05529 251714.671875 102.060387 4803.544434 102.100082 4272.987305 105.070229 59715.800781 107.085831 69694.734375 109.10128 25567.960938 112.075752 7129.062012 117.069847 6618.868652 119.085648 72931.742188 120.057343 9921.09082 120.065559 119536.789062 121.10128 81123.320312 123.080544 5952.678711 123.116829 8283.163086 126.054749 6344.833496 129.069534 5665.500488 131.085526 34893.226562 133.10112 97058.664062 135.116867 78491.820312 137.096573 9144.634766 143.085236 15469.836914 144.080994 6662.039062 145.101028 49144.273438 146.059891 5971.862793 147.079681 6963.799316 147.116608 93714.585938 149.096252 13643.161133 149.132355 68641.640625 155.08522 8193.486328 156.065308 14858.927734 157.101074 18181.984375 158.080902 54170.949219 159.116592 71095.578125 160.076065 5763.428223 161.096222 8812.518555 161.132309 70783.578125 163.111496 51231.34375 163.147827 30941.173828 165.127975 8474.848633 169.101593 8286.673828 171.116455 14386.033203 173.132477 36663.375 174.076096 6483.594238 174.091629 6734.671387 175.111725 29882.357422 175.147873 69962.65625 177.127075 106555.75 183.116684 12220.469727 184.060104 23904.898438 185.132385 29269.039062 187.148315 28704.025391 189.127853 25257.869141 189.163712 17881.214844 191.142914 17295.869141 197.132904 13208.06543 199.148087 20335.451172 201.1633 69592.15625 202.070801 24051.582031 203.143188 10071.436523 203.180573 5445.363281 211.14769 29856.970703 212.128311 9249.073242 213.16333 17265.806641 215.142715 8122.222168 215.178986 39174.207031 217.159149 11048.694336 220.064087 3487.10083 220.081238 453355.53125 221.084244 7212.86084 225.163437 10054.732422 227.179047 14380.830078 229.158951 15914.604492 229.194244 8182.349121 231.174637 12868.869141 238.142975 13094.28418 239.179367 17852.404297 243.17421 7157.736328 243.210861 12269.355469 252.159073 12546.37793 257.18985 16319.631836 264.159515 6822.566406 266.173737 7812.538086 297.256561 10741.270508 310.183624 5102.109863 316.544464 4762.748535 321.257385 42538.164062 339.267517 44498.582031 340.274811 5926.444824 414.299408 40117.300781 515.347534 15226.183594 633.265686 10580.506836 633.374023 378310.8125 634.378113 18582.236328 651.383728 335908.21875 652.388794 13773.782227 END IONS BEGIN IONS TITLE=CCMSLIB00016357697 PEPMASS=651.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N2O10/c1-19(4-7-27(38)35-18-29(41)42)22-5-6-23-31-24(11-14-34(22,23)3)33(2)13-10-21(16-20(33)17-26(31)37)36-25(32(44)45)12-15-46-30(43)9-8-28(39)40/h19-26,31,36-37H,4-18H2,1-3H3,(H,35,38)(H,39,40)(H,41,42)(H,44,45)/t19-,20+,21?,22-,23+,24+,25+,26-,31+,33+,34-/m1/s1 INCHIAUX=RGSNOKYUCCOMPF-XEAFQEARSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357697 SCANS=269 55.054878 4042.842773 56.05032 19547.035156 67.05471 7687.211426 69.07032 5709.927734 70.374443 3439.077148 72.375717 8792.912109 74.024147 10146.69043 74.060753 52937.386719 76.036324 3334.296875 76.039993 38683.433594 76.690681 3765.625 77.039543 4250.573242 79.054657 12082.242188 81.070427 35170.753906 82.883507 3652.434326 83.085907 6204.921875 84.045052 5820.233398 85.06485 5522.362305 91.054749 17264.066406 92.552834 26111.652344 93.070312 31942.457031 95.085968 34706.003906 101.023491 12481.055664 102.048286 5184.201172 102.055313 216396.140625 102.061172 2428.27124 102.062408 3462.186768 104.357033 3577.97168 105.064377 3297.561035 105.070236 50378.464844 107.085899 50959.402344 109.064598 5120.038086 109.101318 23145.878906 117.070152 6327.506348 119.085587 41627.304688 119.686287 3625.499756 120.057442 5463.905762 120.065598 94039.664062 121.064888 4137.955078 121.101219 46239.226562 123.079613 3952.758789 123.116692 7170.88916 126.055222 3542.56543 131.085541 22211.302734 133.101135 54655.375 135.116714 59167.519531 137.095856 5346.025879 138.054932 4095.009766 141.069809 3911.960938 143.085358 11231.289062 144.08017 13476.960938 145.100937 33144.929688 147.080048 4934.914551 147.116623 66190.414062 149.09613 8811.393555 149.132507 50379.023438 151.111679 8583.483398 155.085587 6065.499512 156.065399 4901.507812 157.101242 18156.994141 158.080811 48372.328125 159.116714 39112.9375 161.096191 7031.875977 161.132233 54565.335938 163.111572 35156.875 163.147812 20527.347656 169.100876 7463.983398 171.116531 10254.232422 173.13237 18777.984375 174.075974 7746.568848 174.091019 16078.109375 175.111465 14704.59082 175.147842 55563.214844 177.126999 44671.433594 183.115997 6688.101562 184.060104 15004.268555 185.132706 18527.121094 187.1483 13658.321289 189.127274 26294.439453 189.163483 21593.371094 191.142654 15223.732422 199.14772 14595.68457 201.163635 48255.617188 202.070892 13581.251953 203.143021 6277.970703 203.179184 6767.69043 211.148102 18503.84375 213.163208 14393.97168 215.143356 5535.428711 215.179443 31830.601562 217.158432 9973.319336 217.194 5352.901367 220.081223 525354.625 221.084808 5291.675293 225.163483 12048.805664 227.178757 10493.356445 229.159531 9093.024414 229.194427 10266.859375 231.173874 5895.558105 238.143951 13055.880859 239.179428 15296.496094 243.176239 5422.992188 243.209793 6872.994141 244.17691 3712.439697 248.233719 3652.598877 250.142593 4352.581055 252.159195 12353.789062 257.189697 11396.086914 264.15863 6141.170898 265.196442 6983.56543 266.174774 5533.349121 292.19165 5399.217285 297.258118 6454.72168 302.125916 4542.999512 321.256714 34135.734375 332.220612 4415.115234 339.26767 45011.6875 414.30011 56168.59375 633.374634 70381.34375 634.396423 4431.116211 651.382019 175997.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357698 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=SAPWQPSBSOMGGE-MSBBWZPSSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357698 SCANS=270 53.887859 4075.840576 55.054722 10641.040039 55.219421 3431.198486 61.48843 39295.839844 67.054626 17944.929688 69.070442 8544.876953 69.110786 3753.251221 76.03997 84409.242188 79.054764 22377.015625 81.070473 56775.761719 83.085617 17405.513672 85.064751 12209.845703 91.054817 20918.136719 92.548264 12169.553711 92.554764 15572.50293 93.065437 3983.970459 93.070412 57025.757812 95.080429 5241.785156 95.085922 76876.4375 97.065224 3974.656494 97.101151 10787.959961 104.070953 5037.879883 105.070213 328353.875 105.954872 3753.185547 107.085823 100541.6875 109.101349 51551.828125 111.080368 6822.713867 112.075691 8632.453125 113.866028 3999.061768 117.069618 10732.740234 119.085716 87150.179688 121.093384 5927.679199 121.10128 92673.25 122.087883 8213.359375 122.096519 180457.984375 123.079613 7744.956543 123.11718 20101.892578 125.095284 8366.491211 129.069611 6312.641113 130.064545 11579.636719 131.068146 11006.518555 131.085419 34438.15625 133.09166 5018.853516 133.101105 107508.023438 135.07988 4953.839355 135.116669 93995.65625 135.126831 2700.599609 137.095428 14203.896484 138.09079 5735.027344 143.085495 22633.525391 145.101151 66104.554688 147.116577 117304.898438 149.095657 12484.188477 149.132401 90023.03125 151.111572 11882.180664 155.084747 7000.550293 156.064697 14080.416992 157.101166 32129.84375 158.080933 116045.796875 158.094254 6042.493652 159.098404 4159.285156 159.102219 5353.439453 159.116714 95953.757812 161.095856 8189.879883 161.132263 111882.515625 163.111481 52677.472656 163.147995 37540.183594 169.100662 15735.481445 171.116974 23526.585938 172.096268 12755.864258 173.132431 47150.871094 175.112366 28850.693359 175.133286 7483.579102 175.147949 109524.84375 177.127121 103102.554688 177.162872 7210.333496 183.116653 17562.089844 185.131851 36342.894531 185.723221 4339.004883 187.110916 6398.394531 187.147766 41800.453125 189.127518 26342.068359 189.16362 63553.40625 191.142563 14687.390625 197.131546 17880.542969 198.112305 6467.968262 199.148331 32802.867188 201.1259 6654.388672 201.163528 148874.453125 202.085083 10318.503906 203.142502 21737.492188 203.179016 17849.167969 205.158081 11233.6875 209.132706 5457.791504 210.112518 5563.674805 211.147903 42060.980469 212.12735 15837.207031 213.163101 31290.197266 215.144669 7067.326172 215.17923 86670.34375 217.158051 17550.144531 217.194916 9034.771484 223.14711 5181.208496 224.128021 10789.074219 225.163376 19535.242188 226.14357 12052.339844 227.179276 24635.931641 229.1586 27602.916016 229.194168 23931.099609 231.174561 14326.695312 233.187683 5218.341797 238.1436 37172.921875 239.178787 41404.585938 240.158539 9198.010742 241.19455 15027.789062 243.173706 12876.791016 243.211105 21300.1875 245.188431 7917.751953 250.14299 12538.741211 252.160141 27484.052734 253.193802 5452.512207 254.202423 15213.569336 255.210693 9270.734375 257.189209 24409.720703 264.159241 12203.90918 265.194916 13629.806641 266.175018 14193.500977 278.17392 14933.722656 279.210693 6733.498047 280.189056 5806.05957 283.205933 5189.170898 292.189667 11093.308594 295.240692 7917.681152 297.222961 4787.794922 297.257385 11012.841797 304.189789 11442.40332 306.206177 11467.928711 311.237427 4878.155762 318.205231 8482.318359 321.257355 128184.765625 332.220276 18899.283203 339.267853 208350.3125 396.287994 9694.177734 414.299774 804063.6875 415.303375 8300.699219 446.325592 85096.960938 535.388794 64062.976562 553.39917 671336.625 554.404785 5310.524414 END IONS BEGIN IONS TITLE=CCMSLIB00016357699 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=SAPWQPSBSOMGGE-MSBBWZPSSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357699 SCANS=271 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174.055374 5662.653809 175.111374 4445.431641 175.148026 17534.876953 177.127167 19726.652344 183.117218 3527.792969 187.148041 8010.109863 189.127258 5519.249512 189.163605 5014.287109 199.149261 4063.411621 201.163925 10253.995117 202.085709 33543.699219 203.089371 19549.792969 211.147949 3839.528809 213.163391 5034.15332 215.178864 8988.107422 227.179718 4544.786133 229.157745 3900.730469 238.144333 3498.594482 239.180939 5007.09082 243.176331 3579.73999 248.107147 2781.963867 252.158737 5493.828125 308.861267 3069.781494 320.84433 3329.791016 321.257751 8604.832031 339.267853 9299.236328 353.714996 3727.658936 414.301025 6675.685547 420.265106 3229.525635 425.311554 3420.083252 454.330383 5557.696289 472.340698 15607.382812 474.254211 3356.236084 500.332825 4077.733643 535.388306 24358.439453 553.399231 271004.34375 554.407715 5944.817383 END IONS BEGIN IONS TITLE=CCMSLIB00016357700 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=SAPWQPSBSOMGGE-MSBBWZPSSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357700 SCANS=272 52.360069 58513.441406 52.93906 63151.175781 55.054951 117940.203125 60.629391 73153.695312 61.488689 881398.3125 67.054947 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148804.3125 171.116653 250945.625 173.132248 444092.78125 175.111923 509093.3125 175.148071 428286.15625 177.126999 671503.875 183.116745 205643.140625 185.132141 254691.25 187.110672 105101.726562 187.148438 319988.53125 189.127396 490080.46875 189.163788 219001.0 191.14296 197729.671875 197.132462 185706.203125 199.148254 277343.40625 201.164032 530101.4375 203.143036 201827.28125 211.148148 334809.375 213.163025 166872.375 215.142532 102444.953125 215.179199 202552.78125 225.162689 132074.40625 227.180237 121449.257812 229.158737 143549.96875 229.195084 177970.53125 231.173737 149495.671875 238.143875 121635.117188 239.179474 333731.4375 243.174103 103566.640625 251.472946 84255.796875 252.160904 136242.359375 257.190613 203047.1875 321.258026 359593.4375 339.267578 280276.1875 414.301361 165731.734375 535.392456 244428.625 553.399231 17263710.0 554.404602 298279.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016357701 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(9-12-30(38)36-21-31(39)40)26-10-11-27-32-28(14-17-34(26,27)3)33(2)16-13-25(19-24(33)20-29(32)37)35-18-15-23-7-5-4-6-8-23/h4-8,22,24-29,32,35,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24+,25?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=SAPWQPSBSOMGGE-MSBBWZPSSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357701 SCANS=273 50.29974 322799.8125 55.054852 499198.71875 59.487549 505366.0625 61.488708 5779299.0 67.055054 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175.111526 1287305.5 175.147934 3328889.75 177.127167 6843197.0 183.115631 1048159.75 185.132431 1566259.5 187.148178 1371180.25 189.127335 1209308.25 189.163986 1618180.75 191.143265 967924.25 197.131989 530477.1875 199.147812 1038620.6875 201.163269 3165067.0 211.148254 1374112.375 213.163467 879219.875 215.179001 1503131.75 225.16423 841566.9375 227.179291 594889.25 229.194962 542800.5 231.173706 903776.75 239.179916 695601.375 252.159653 1002540.75 257.189301 975043.25 264.159454 805967.3125 295.245819 487089.84375 321.257874 1867521.625 327.530975 458168.15625 339.266785 1207278.0 535.388794 10074524.0 553.399048 110808312.0 554.401978 995574.1875 573.397705 470827.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357702 PEPMASS=553.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glyco_DCA (known isomers: 0; 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209.684647 3400.33667 211.147705 5412.158203 215.179382 8544.547852 254.201813 3746.694336 321.257629 6840.934082 322.261078 10390.902344 334.186554 3357.515625 339.268005 9100.020508 340.271759 12879.611328 369.297546 9693.536133 386.304932 7002.308105 396.286438 8324.879883 397.29361 23556.699219 404.314117 7827.898438 414.300446 17087.802734 415.301727 16599.755859 500.35321 6375.555664 518.361084 4604.07666 535.393127 15123.025391 539.162415 3340.205322 553.32605 10756.582031 553.398926 174443.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016357703 PEPMASS=608.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O5/c1-21(4-9-32(42)39-20-33(43)44)27-6-7-28-34-29(11-14-36(27,28)3)35(2)13-10-24(16-23(35)17-31(34)41)37-15-12-22-19-38-30-8-5-25(40)18-26(22)30/h5,8,18-19,21,23-24,27-29,31,34,37-38,40-41H,4,6-7,9-17,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24?,27-,28+,29+,31-,34+,35+,36-/m1/s1 INCHIAUX=GPXBQQPOJFMAOB-HWMYSUBXSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357703 SCANS=275 51.259289 85993.109375 53.509529 73353.390625 63.33696 70571.0625 65.599022 100534.226562 67.600433 995976.4375 69.933022 96167.046875 76.039886 626938.4375 79.054733 99562.265625 81.070427 534833.375 85.065117 88899.617188 91.054413 243918.640625 92.551437 588159.6875 93.070396 488770.96875 95.086037 484176.0 105.070297 610713.875 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ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O7S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(14-18(27)15-23(26)31)29-12-13-38(35,36)37/h17-23,26,29,31H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36,37)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=APXSPVANQBXYRY-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357705 SCANS=277 50.55653 12946.806641 51.58633 133706.84375 53.587471 94852.273438 55.054531 37582.007812 57.921848 16336.383789 59.92321 60899.441406 61.924351 42607.679688 65.153381 13396.251953 66.378616 14740.433594 67.054253 79675.875 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INCHI=InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1 INCHIAUX=POYWSZZWEBUIGY-NZFZWBKRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357707 SCANS=279 50.867401 20240.382812 51.259529 26408.951172 64.49128 21903.1875 65.823151 208531.78125 67.054733 33222.140625 70.065529 71176.445312 76.040001 218942.0 79.054611 45320.9375 81.070671 156402.1875 82.151642 26151.996094 83.086014 33001.871094 87.539886 29183.308594 91.05455 78135.3125 92.547142 47176.945312 92.553497 142907.125 93.070084 186194.984375 95.08596 219832.40625 105.070107 184169.84375 107.085777 326665.8125 109.101379 119850.15625 111.629402 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88787.429688 189.127151 129281.757812 189.163971 78613.148438 191.142776 61956.128906 197.132843 43281.496094 199.147751 101663.59375 201.163269 248444.6875 203.144028 38628.375 211.147583 77501.265625 213.163727 83392.109375 215.178955 186812.984375 217.159546 45233.105469 225.163177 55607.460938 227.178497 81690.273438 229.159073 61052.765625 231.173752 59399.097656 238.143402 60049.753906 239.179733 57673.0 240.158524 32985.179688 252.159027 62859.75 257.188751 63150.4375 304.191467 33352.257812 319.242035 27814.951172 321.256561 159457.0 332.223114 33389.222656 337.250336 31610.550781 339.267365 250750.375 412.283081 72340.546875 414.299377 393639.25 443.326233 851182.125 461.336304 530479.5625 574.39978 38671.085938 592.410034 3892916.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357708 PEPMASS=592.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1 INCHIAUX=POYWSZZWEBUIGY-NZFZWBKRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357708 SCANS=280 51.02383 7466.205566 51.259529 32525.154297 52.063271 7103.28125 54.55225 6384.276855 55.018551 7746.921387 55.055012 32576.539062 63.456108 7708.644531 63.821819 8785.282227 65.819473 36098.730469 65.823257 317863.4375 67.05497 61868.101562 67.588577 8335.739258 69.070503 30508.044922 70.065643 28441.1875 71.032928 6733.663574 76.035583 12121.144531 76.03997 320844.9375 79.05484 82976.742188 81.066116 17136.988281 81.070503 216175.953125 83.049637 11354.982422 83.08622 51139.566406 85.065224 38789.097656 91.054588 113687.1875 92.54969 33693.113281 93.070328 235257.984375 95.049438 8626.302734 95.08596 303174.125 97.064636 7754.44873 97.101677 21136.357422 99.650497 8846.249023 103.054413 19756.466797 105.070183 295115.78125 107.085854 366076.96875 107.093063 16395.091797 109.064842 24789.945312 109.101433 176168.46875 110.829536 8072.548828 111.080383 21873.886719 112.075897 34062.644531 114.055092 8429.09668 115.054169 49245.863281 117.05748 15126.686523 117.070099 287354.84375 117.076851 5832.67334 118.065193 110719.25 119.085648 379195.5 119.094353 15624.685547 121.065308 10339.925781 121.101273 374398.03125 121.110161 9390.770508 123.080887 48562.460938 123.116791 69026.671875 125.096046 24553.960938 127.054337 10761.734375 128.061996 16353.756836 129.069855 54682.4375 131.08548 190020.640625 132.080612 110598.867188 133.101105 468127.15625 135.080719 15797.239258 135.116745 339280.84375 135.124283 9126.586914 137.095901 56869.824219 138.091187 23240.910156 140.071014 9118.307617 141.070709 10135.949219 143.072906 150618.203125 143.08548 115595.945312 144.03653 12892.283203 144.050278 24800.019531 144.057266 78310.90625 144.061859 75726.367188 144.080643 11820182.0 144.099564 50487.179688 144.104477 80436.46875 144.110916 29004.195312 144.117432 13704.957031 144.131561 13920.270508 145.064484 48212.792969 145.083664 16592.515625 145.100998 304901.4375 146.05957 12081.529297 147.079956 17160.460938 147.107559 6581.296387 147.116608 451221.71875 147.128342 19650.40625 148.099365 13756.054688 149.096375 55933.148438 149.132294 290057.3125 151.111649 53499.363281 152.106323 16387.423828 153.127914 10262.536133 155.060165 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276576.34375 186.113297 12275.885742 187.11174 33972.59375 187.147781 150906.5625 189.127106 151483.46875 189.163406 92796.59375 191.142746 98029.851562 195.115921 41158.320312 196.12381 13807.864258 197.132339 99011.3125 198.112808 31244.644531 199.147751 271516.8125 201.12709 18702.199219 201.163589 291958.0625 203.142746 66885.945312 203.179031 43093.621094 205.158798 20838.837891 207.117172 16012.580078 209.132614 90131.4375 210.112503 13224.366211 211.14772 182744.140625 212.127472 48548.875 213.163452 236646.125 215.143402 34231.605469 215.17894 153280.5625 217.158676 46853.0625 217.194748 15175.479492 221.132919 19625.027344 223.148041 39617.105469 224.128204 30210.341797 225.16275 101649.914062 226.143814 25276.744141 227.144287 52733.960938 227.179123 112780.148438 229.158401 98552.234375 229.193756 45638.605469 230.189789 19322.015625 231.173416 42369.492188 237.163559 42201.875 238.143295 72610.0625 239.178696 133281.109375 240.159546 17016.576172 241.159485 12234.944336 241.194504 52719.085938 243.173096 45205.40625 243.210526 41838.894531 244.206253 16490.421875 245.189392 11342.983398 249.163269 13101.352539 250.144043 36373.21875 251.179306 23328.208984 252.15889 73973.515625 253.194717 33101.035156 254.202103 23116.890625 255.173141 19320.693359 255.210526 22496.314453 257.189728 44971.976562 263.179443 23023.796875 264.159515 50292.386719 265.193726 43463.050781 266.174377 22339.326172 267.211212 15633.416016 277.194611 48852.621094 278.174896 13389.200195 279.209961 23433.486328 280.190063 11116.049805 283.205566 22000.306641 292.191681 20521.65625 293.225342 24850.771484 295.205475 53323.335938 295.242401 44680.421875 297.256897 33597.875 304.189331 30029.949219 306.206207 17978.490234 309.256653 21485.558594 319.241211 123124.710938 321.256592 150674.203125 332.222748 27262.1875 337.251221 191764.71875 339.226929 11468.338867 339.268005 203485.125 358.239746 19969.417969 368.294067 120620.273438 370.239227 27007.488281 396.291229 9757.603516 412.282318 54614.003906 414.299255 235672.46875 431.326172 336784.1875 443.326263 3789368.0 443.454834 27711.015625 445.338318 14077.195312 449.271332 15527.513672 449.336761 441440.71875 457.343292 18887.128906 460.935455 9283.078125 461.285065 8109.193848 461.336487 608289.25 557.373962 14607.254883 574.399292 173669.34375 592.213623 35923.703125 592.252686 29479.863281 592.409973 5840823.5 592.567688 29268.369141 592.60791 44031.296875 593.411194 23512.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016357709 PEPMASS=592.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O4/c1-22(8-11-32(41)39-21-33(42)43)27-9-10-28-34-29(13-16-36(27,28)3)35(2)15-12-25(18-24(35)19-31(34)40)37-17-14-23-20-38-30-7-5-4-6-26(23)30/h4-7,20,22,24-25,27-29,31,34,37-38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24+,25?,27-,28+,29+,31-,34+,35+,36-/m1/s1 INCHIAUX=POYWSZZWEBUIGY-NZFZWBKRSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357709 SCANS=281 53.620609 2307.449219 56.343029 2924.146484 59.591309 2551.22583 62.175301 2440.033203 65.823273 8764.21582 66.797073 2882.755127 74.531441 2650.240234 76.039787 9749.238281 77.945091 2562.281738 81.070557 5718.138672 84.745506 2743.751953 91.054817 5938.692383 92.553253 22441.826172 93.07019 7702.943359 95.085876 7440.637207 104.070847 4309.250977 105.069862 15184.994141 107.085808 10443.201172 109.101784 4699.602539 117.069901 6264.695312 117.331337 3057.313965 119.085426 11642.207031 121.101227 8969.467773 130.064758 3557.324707 131.085663 4010.054688 132.08078 3936.071289 133.101105 9383.259766 135.116531 8047.891602 143.086227 4832.361328 144.069016 5846.536621 144.080673 249266.8125 144.09227 6907.438965 145.10144 9430.117188 146.060364 3356.492432 147.116653 15065.591797 149.132751 5888.240723 157.100922 5188.630371 158.080673 5624.00293 159.116776 8939.189453 161.107193 7247.69043 161.132355 12424.022461 163.111557 3353.826172 171.117386 3535.836914 173.131622 6019.048828 175.111176 3282.662109 175.147736 4275.59082 177.127197 10283.194336 183.116699 4070.557373 185.133682 6329.186035 187.145905 3296.54248 199.148163 7419.634766 201.16362 5216.416504 211.14682 4127.664062 213.163239 7053.695312 225.164932 3418.502686 333.219086 3698.5354 339.267944 4797.348145 414.300995 5127.759277 431.3255 12901.804688 443.326477 85305.671875 446.306091 3556.20874 449.338043 12707.84082 461.337646 12258.883789 482.333405 5691.938965 539.350769 3789.874756 563.403503 4128.599609 592.266174 5396.830566 592.409302 173004.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016357710 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(4-11-30(39)36-20-31(40)41)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-29(32)38)35-17-14-22-5-7-25(37)8-6-22/h5-8,21,23-24,26-29,32,35,37-38H,4,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=VOVJSSVLGNEPEL-IGZNDCGDSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357710 SCANS=282 61.264599 11246.894531 63.26593 91427.945312 67.054832 14690.779297 70.438339 6571.208984 76.039963 70414.023438 79.054718 27119.820312 81.070511 54563.839844 83.870934 6824.107422 91.054733 26951.164062 92.549377 43450.429688 92.55574 12554.569336 93.070396 78769.796875 94.290237 7018.190918 95.086014 74355.507812 103.054497 21912.642578 105.07019 105756.921875 107.085747 92608.296875 109.101334 41044.207031 119.085678 84642.203125 120.080566 38928.160156 121.06488 979092.3125 121.101158 81019.984375 122.096588 20217.957031 123.117592 9892.277344 130.064835 13369.71582 131.085312 31700.076172 133.101089 78561.414062 135.116806 80781.46875 137.096573 8562.047852 138.091064 250503.421875 143.085251 14449.727539 144.080872 11203.115234 145.101089 56633.109375 147.116653 102770.734375 149.095886 10575.083984 149.13237 71567.929688 156.066086 14291.855469 156.128922 9106.051758 157.101028 16874.867188 158.081299 54126.179688 158.093857 13357.112305 159.116379 82087.507812 161.09584 15607.104492 161.132492 73867.101562 163.111374 54284.808594 163.147888 47069.261719 165.126511 8827.479492 169.101578 17068.494141 171.117172 28406.708984 173.13269 30553.761719 174.091019 12858.183594 175.111755 28210.505859 175.147934 79058.1875 177.127182 115284.585938 177.141312 10847.642578 183.116943 11871.330078 185.132706 30068.730469 187.148376 24406.417969 189.127502 26782.314453 189.163696 12779.702148 191.143066 17426.671875 197.132751 14881.279297 197.472565 8216.557617 199.148026 21028.9375 201.163544 50183.425781 202.086105 15873.095703 210.112976 8302.352539 211.147659 18996.570312 213.163498 20420.511719 215.179413 28190.957031 217.15918 11795.745117 225.16153 11210.3125 227.180023 10921.120117 229.159531 12803.757812 229.193298 9192.407227 231.173065 10533.416016 238.145157 10786.75293 239.179398 20826.3125 240.42189 8886.259766 257.190338 12833.602539 264.159698 9808.336914 321.257599 38497.347656 339.26593 43068.535156 414.299927 34664.804688 431.328064 16303.703125 449.337006 13644.929688 533.371765 26925.673828 551.385132 184060.453125 569.393982 1663214.0 570.400391 11420.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016357711 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(4-11-30(39)36-20-31(40)41)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(18-23(33)19-29(32)38)35-17-14-22-5-7-25(37)8-6-22/h5-8,21,23-24,26-29,32,35,37-38H,4,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24?,26-,27+,28+,29-,32+,33+,34-/m1/s1 INCHIAUX=VOVJSSVLGNEPEL-IGZNDCGDSA-N PUBMED=3-oxo-glyco_DCA_P8_B2_batch2.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357711 SCANS=283 53.160091 8859.227539 55.054989 15500.607422 55.70647 9456.189453 63.262348 17094.828125 63.26593 131653.46875 67.05497 25752.707031 76.040031 95280.75 76.944473 9766.742188 79.054787 28418.75 81.070541 82867.046875 83.086067 35476.417969 91.054718 73586.882812 92.550812 49818.597656 92.55584 13265.84668 93.070389 159049.84375 95.085968 91180.882812 103.054649 53216.269531 105.070236 155120.125 107.0858 143729.21875 109.064827 10544.057617 109.10144 73818.054688 111.08036 10931.478516 117.069557 17583.054688 119.085587 109246.53125 121.064873 1860661.75 121.101067 133738.265625 122.068153 10312.681641 122.096802 33313.414062 123.117233 23355.294922 131.085587 48273.789062 131.464493 10959.049805 133.101227 128841.375 135.11676 134334.40625 137.09613 18931.246094 138.091202 365288.21875 143.085922 24522.921875 144.093109 11113.450195 145.100937 94132.398438 147.116699 142564.828125 149.095749 14723.679688 149.132431 86065.734375 155.644089 12392.548828 156.065384 16568.134766 157.100983 26590.181641 158.081024 72110.546875 159.116653 114640.414062 161.095963 13136.538086 161.132172 133394.015625 163.111847 66907.84375 163.148468 51717.515625 169.101334 37910.71875 171.116776 28638.908203 173.13176 51749.78125 175.111084 59429.644531 175.147644 95949.570312 177.126999 102758.859375 183.117401 37623.382812 185.132736 45699.496094 187.147446 53618.988281 189.127762 53801.992188 189.16362 21674.898438 191.143326 26361.773438 197.132706 17977.242188 199.14772 39674.742188 201.163651 79125.335938 203.142593 25686.662109 211.146149 48707.671875 212.129135 10717.746094 213.164139 31308.162109 215.179108 58486.234375 217.157776 16276.180664 225.162857 15739.134766 227.179626 17572.509766 229.158371 39852.921875 229.194305 19340.832031 238.144363 25210.115234 239.179657 29562.078125 241.193817 11353.439453 243.209793 22782.5625 250.143799 12492.905273 257.18927 28936.960938 304.190186 10739.679688 321.258118 46857.558594 339.268311 59067.019531 414.301239 33350.289062 477.19458 13018.15918 551.384399 27806.236328 569.39447 2383262.0 570.395142 79805.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016357712 PEPMASS=535.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-17(6-9-24(34)31-16-25(35)36)20-7-8-21-26-22(11-13-30(20,21)5)29(4)12-10-19(14-18(29)15-23(26)33)32-28(2,3)27(37)38/h17-23,26,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23-,26+,29+,30-/m1/s1 INCHIAUX=ZXCKJWIHDYOPRU-BOWQPFPUSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357712 SCANS=284 51.590309 3794.701904 53.591591 14236.186523 55.054958 8966.973633 55.592682 14126.662109 58.065689 3895.537598 67.054749 11062.470703 69.070534 5494.157227 74.096817 5003.021484 76.039886 65441.328125 79.054657 12835.397461 81.066788 2986.850098 81.070488 30272.779297 83.085793 4391.959961 85.065102 13539.923828 91.054626 13112.108398 92.549721 20208.953125 92.556053 6700.12207 93.070312 39403.285156 95.049477 7246.583496 95.080498 3371.203613 95.085953 42989.589844 97.101959 4278.989258 100.075653 5066.269043 102.055107 8054.181641 104.070671 10008.456055 105.070122 47577.292969 107.078949 5847.893066 107.085747 72941.03125 109.064873 6276.115723 109.101486 39061.289062 111.080437 3818.273193 112.075729 8143.924316 113.856949 3388.583008 114.054779 4888.759766 114.091873 3731.031006 117.069717 10141.115234 119.077568 5504.100098 119.085548 68076.84375 119.093323 6638.946777 121.09304 5499.85498 121.101173 61545.785156 123.080406 9550.360352 123.116379 10053.664062 125.095673 10583.130859 128.087448 3064.07251 128.447327 3454.586182 129.069641 8756.365234 130.06488 7153.13916 131.085342 31813.220703 133.100967 84314.6875 135.080093 6749.76123 135.107147 5346.321289 135.116699 61420.882812 137.095673 14273.422852 137.131607 3722.734863 142.077484 4125.046875 143.085144 22824.46875 145.101074 59438.320312 147.080139 5383.749023 147.116547 82742.992188 149.095825 12814.125 149.132294 42396.371094 151.111435 20687.037109 152.106461 4519.194336 153.090454 5120.411133 155.084946 11748.995117 156.065445 8087.09082 156.093475 3539.519531 156.137939 6391.782227 157.100922 44408.820312 158.080917 64586.226562 159.116516 68769.140625 160.12471 4165.48291 161.095459 11626.578125 161.131912 43004.089844 163.111557 35667.582031 163.147537 8026.798828 165.127304 15787.223633 166.123215 6398.219238 167.106064 5964.109375 169.100967 23180.818359 171.116623 36517.050781 173.095413 7932.144043 173.132141 42516.933594 175.111404 28837.384766 175.147522 29710.646484 177.127167 46329.160156 179.106262 9119.166992 181.100189 6956.137207 181.121674 8207.920898 183.116226 20736.232422 185.131607 28646.822266 187.111282 8861.253906 187.148575 32415.244141 189.127167 37014.335938 189.163528 12388.105469 191.105423 5113.250977 191.142395 20976.904297 193.121994 15738.285156 195.116287 12815.376953 195.136078 3669.784912 197.131989 24470.132812 199.147873 35236.167969 201.163498 22936.775391 203.142487 9283.120117 203.179169 8030.279785 207.118225 6679.014648 207.13768 19080.328125 209.132095 22861.421875 211.147827 48592.730469 212.126907 9850.088867 213.12822 4352.956543 213.163452 36643.253906 215.142624 12080.494141 215.178757 12909.045898 217.158936 24603.134766 219.136948 3316.774414 221.152679 6172.868164 223.146713 12221.722656 225.163956 21235.990234 226.142532 5750.570801 227.142914 12372.253906 227.178421 15128.835938 229.158829 28040.785156 229.194992 5774.29834 231.17421 16729.923828 233.152664 6207.640137 235.147614 5608.216797 235.168671 19763.248047 237.162811 12967.296875 238.143738 16811.273438 239.178619 16741.736328 241.158157 5495.325195 241.194061 7055.480469 243.173691 31454.902344 245.190018 7839.470703 247.168289 15402.360352 249.162018 8018.666504 249.185364 5922.610352 249.457016 3687.471191 250.143051 3876.545654 251.178925 12533.486328 252.15947 16942.095703 253.159073 8419.445312 253.193771 9229.78418 255.173233 6902.664062 255.209747 4798.812012 257.189026 7591.644043 261.184448 11228.263672 263.17746 7986.094727 264.158691 14448.25293 265.195526 16437.232422 266.173004 6284.994141 267.173859 5915.719238 269.18988 15487.061523 271.204437 14843.757812 277.216827 41787.375 279.173096 7405.887695 279.209564 6455.841309 281.189178 9057.209961 283.205383 13628.03125 287.199921 47314.203125 292.190125 26449.429688 293.189362 10096.584961 295.204193 4833.976562 301.215027 14849.037109 304.188141 8830.276367 306.204803 4979.539551 315.230621 5969.303711 318.20694 8741.745117 332.220703 7580.601562 346.236938 22089.707031 351.227386 3991.935791 352.245605 6741.054199 358.237061 8651.390625 361.29068 5075.178223 365.284393 7613.80957 371.272003 18896.878906 379.297882 8160.274414 381.275665 10011.487305 389.283051 84176.773438 399.822601 3695.724365 407.293701 147374.546875 412.35257 3614.631836 414.371643 7573.104492 425.304108 65471.132812 436.317383 13247.375977 440.314148 5567.815918 454.332275 24407.794922 456.345184 7920.154297 464.315125 79374.132812 482.325439 258868.25 482.383057 3648.981934 500.335876 272542.8125 500.394653 3225.258789 517.362122 4709.459473 535.372253 12622.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016357713 PEPMASS=535.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O6/c1-17(6-9-24(34)31-16-25(35)36)20-7-8-21-26-22(11-13-30(20,21)5)29(4)12-10-19(14-18(29)15-23(26)33)32-28(2,3)27(37)38/h17-23,26,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18+,19?,20-,21+,22+,23-,26+,29+,30-/m1/s1 INCHIAUX=ZXCKJWIHDYOPRU-BOWQPFPUSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357713 SCANS=285 55.054909 4907.259766 55.170422 2400.39624 55.910339 2588.54541 56.773472 2888.314941 58.065922 30602.263672 59.485729 9494.048828 67.054741 9167.671875 69.070473 3174.463135 72.081398 4220.036133 74.066109 2633.958008 75.02652 6455.968262 76.036087 4405.300293 76.039864 49071.605469 76.076012 6099.019531 76.269112 2628.459473 76.732338 2635.226807 79.054611 8119.876465 81.070396 26707.070312 83.085693 6851.891113 85.064957 6347.950684 86.060432 5892.895508 86.096764 6898.103027 87.044449 4139.427246 91.054573 11667.65332 92.551804 23998.521484 93.07029 27164.455078 95.0858 33452.945312 104.04277 3178.251465 104.070808 176640.5625 105.070007 33835.246094 107.080231 3420.19873 107.085716 41383.890625 109.064697 3029.864746 109.101624 21221.25 111.080643 3522.889648 112.075653 3699.725586 117.06974 7147.038574 119.085472 42782.234375 121.10099 43321.65625 123.080307 6836.679688 123.116478 8293.628906 125.095238 5351.717773 129.421616 3027.493164 131.085419 18700.888672 133.100906 52097.289062 135.079285 5108.200684 135.116623 42479.242188 138.090927 3292.607178 142.077957 3249.860596 143.084991 10629.588867 145.100937 32845.230469 147.116623 64323.976562 149.095657 5922.766602 149.132019 39036.308594 151.111542 7418.748047 156.065628 8814.995117 157.100891 18615.59375 158.080963 50372.984375 159.11644 39037.300781 161.095688 6583.34668 161.132294 48354.140625 163.111252 26726.447266 163.147461 22463.869141 169.100784 10319.256836 171.116211 12518.194336 173.131927 18421.113281 175.11145 22761.099609 175.147644 47946.035156 177.127151 42833.644531 183.116379 10612.688477 185.132202 17407.208984 187.14888 15629.648438 189.126984 17618.996094 189.163879 20120.201172 191.142303 13408.969727 193.725464 3701.973389 195.116379 6461.091309 197.131592 9426.349609 199.147949 17703.140625 201.163361 46651.335938 203.143616 5861.770508 203.178238 10179.783203 209.132217 5790.839844 211.147797 19414.367188 212.126602 4200.999023 213.162796 13722.138672 215.178818 30291.394531 217.15799 6118.496582 224.127869 4128.381348 225.163269 12136.865234 227.142181 4420.730469 227.178818 8744.829102 229.158417 10194.917969 229.195618 8076.152344 231.173309 4810.382324 235.147415 3896.682129 238.143372 19216.259766 239.179428 15705.838867 240.156784 3740.79248 241.193008 3842.022217 243.173264 9709.012695 243.210251 8026.527344 250.142227 5521.658203 251.177734 3817.600586 252.159836 17878.039062 257.18869 11424.573242 264.158142 13399.444336 265.193726 6702.337402 266.174927 5867.125 279.210419 4565.008301 295.242645 4820.950195 297.25528 6467.786133 304.189636 4994.353027 320.223358 4778.39502 321.219604 8031.732422 321.256714 36583.738281 332.220825 7252.494141 339.267761 65548.234375 349.213806 5145.130859 367.224396 4051.583496 396.291199 5366.04541 414.244904 6098.830566 414.299652 127022.164062 424.250458 4912.813965 434.487915 3580.994873 489.329163 37335.449219 517.36377 17685.662109 535.367493 191462.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357714 PEPMASS=561.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O6/c1-19(6-9-26(36)33-18-27(37)38)22-7-8-23-28-24(11-15-31(22,23)3)30(2)14-10-21(16-20(30)17-25(28)35)34-32(29(39)40)12-4-5-13-32/h19-25,28,34-35H,4-18H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=IMQAGEHCMDZJQZ-XIGFRDEDSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357714 SCANS=286 53.810768 3353.812988 55.055019 9591.139648 56.928429 3293.255127 60.48967 4926.767578 62.376419 15435.53418 62.48772 7232.013672 62.49107 15342.826172 65.664337 3801.070557 65.875992 3496.730225 67.054863 21924.685547 69.070381 9964.0625 72.081306 13860.387695 76.039879 65883.34375 79.054703 20583.974609 81.070381 55593.082031 81.554817 3272.087646 83.049606 3528.454346 83.085808 10408.061523 84.081238 311796.46875 84.085358 4413.57959 91.054428 20207.933594 92.550797 18599.683594 93.070107 52739.582031 95.049179 4111.491211 95.085823 73174.90625 97.101753 3665.600342 104.276543 3478.682373 105.070053 45286.925781 105.573303 3306.120605 107.085663 86135.664062 109.064873 3507.051025 109.076263 8581.744141 109.101334 42131.011719 110.079681 7838.818848 110.402138 3774.981201 112.075523 6533.733887 114.0914 109705.382812 117.069893 6858.5 119.085518 62773.441406 121.101082 82781.671875 123.080559 5293.185547 123.1166 15041.77832 125.095322 6558.556152 126.10231 10217.533203 127.105782 7524.125977 130.086044 696759.625 131.085464 27031.580078 131.108276 6948.339844 131.117645 91702.1875 133.100784 93614.476562 135.080231 4846.359863 135.116562 61558.34375 137.095337 6269.318848 143.085342 13632.773438 145.100952 53943.171875 147.080215 6047.477539 147.116516 101832.757812 149.09581 10361.685547 149.132263 84110.070312 151.111328 10357.268555 152.106323 4612.507812 156.065338 15506.615234 157.101013 18648.742188 158.080765 98018.164062 159.116501 67839.015625 161.095825 9955.794922 161.132095 88113.476562 163.099075 5920.605957 163.111359 52754.457031 163.147964 35706.496094 165.126419 7793.672852 169.100601 12012.976562 171.116226 16363.160156 172.096161 10883.524414 173.132324 33784.039062 175.111801 28071.607422 175.147705 94595.5 177.126892 98169.0625 177.163498 5982.771484 183.116379 11882.803711 184.096848 6232.127441 185.132141 31215.035156 187.111191 4322.767578 187.147675 30640.300781 189.126999 29441.818359 189.163116 32245.140625 191.099045 3832.747803 191.142212 27037.755859 197.132553 14372.741211 197.204071 3737.980713 199.146805 22265.898438 201.163177 94060.835938 203.142761 16566.835938 203.178741 11077.302734 209.131851 4857.908203 211.14769 33001.464844 212.127563 5065.970215 213.163254 24934.984375 215.14418 4014.768311 215.178772 57021.214844 217.158417 12187.496094 217.19429 9062.442383 224.127197 8014.368652 225.16272 16282.331055 226.141693 5830.173828 227.178604 19360.226562 229.158142 15511.56543 229.194901 10194.56543 231.173553 11550.073242 238.142853 31430.912109 239.17804 20514.201172 240.159424 6324.183594 241.194565 9344.81543 243.17453 10400.351562 243.209503 15995.719727 245.190231 5769.175781 250.143387 11236.498047 252.158936 28800.695312 255.20961 4576.489258 257.188141 21203.474609 264.158844 17608.652344 265.194397 9267.780273 266.174408 11716.905273 278.174255 9028.105469 292.189423 10621.467773 295.240417 5834.13916 297.256683 12016.771484 304.188782 12849.796875 306.205017 9125.584961 308.222992 4355.248047 320.222412 6766.333496 321.256744 70339.476562 328.330841 4649.81543 329.138367 3837.316162 332.220764 11506.15625 339.267365 113162.90625 353.508331 3861.67041 414.299164 238228.421875 414.343842 3529.282715 444.105316 4564.838379 543.381958 29330.974609 544.331299 7179.212402 544.410217 120988.296875 561.316467 13956.208984 561.388672 331295.0625 562.420044 280885.0 562.495728 4473.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016357715 PEPMASS=561.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O6/c1-19(6-9-26(36)33-18-27(37)38)22-7-8-23-28-24(11-15-31(22,23)3)30(2)14-10-21(16-20(30)17-25(28)35)34-32(29(39)40)12-4-5-13-32/h19-25,28,34-35H,4-18H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=IMQAGEHCMDZJQZ-XIGFRDEDSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357715 SCANS=287 50.839771 2798.332764 60.375031 6065.143066 62.37645 23312.777344 67.054787 14199.411133 69.070396 3363.735352 70.834892 3600.285889 72.081444 4086.62793 76.03997 53344.953125 77.654823 3240.780762 79.054649 10092.504883 81.070427 35291.929688 83.086197 5554.12207 83.284843 3868.875244 84.081291 244286.375 85.064949 7184.644043 88.039726 5194.49707 88.45076 3814.89624 91.054703 17756.535156 92.549629 20257.845703 93.07032 43952.671875 95.049141 5560.240234 95.085892 53171.386719 105.070099 42719.175781 107.078941 5538.836426 107.085732 71368.539062 107.444183 3514.095459 109.064651 6607.756348 109.101532 29315.742188 110.079437 4527.581055 111.080673 3686.463379 112.075752 10388.057617 114.09156 25239.800781 117.070183 8821.112305 119.085579 55405.234375 121.101173 62896.839844 123.080238 6238.446777 123.117104 9483.705078 123.763634 3520.826416 125.096123 8049.172852 129.069641 5375.152344 130.086136 460463.875 131.085022 24912.259766 131.117584 20240.240234 133.100922 73570.476562 135.080643 5379.689941 135.116592 53104.035156 137.095566 9603.172852 138.091553 7839.132812 141.070694 3805.761963 142.208771 3180.242432 143.085205 20384.443359 145.100998 44769.902344 147.079865 4384.431152 147.116745 76709.414062 149.095871 11641.941406 149.132278 57109.710938 151.111313 10654.995117 155.085571 8003.70459 156.065155 7013.442383 157.100876 26302.794922 158.080887 52087.007812 159.116623 63231.339844 161.095062 8766.37207 161.132248 64466.160156 163.111252 38512.789062 163.147507 22386.751953 169.100861 15525.188477 171.116257 15266.583984 172.096268 6443.499512 173.096115 4479.464355 173.132492 30352.986328 175.111832 24395.115234 175.147812 63972.121094 177.126984 68832.585938 183.11644 19257.923828 185.131958 29022.058594 187.11171 8134.283203 187.147507 24883.287109 189.127411 29706.949219 189.163651 15808.838867 191.142792 14417.091797 193.104065 3597.20752 195.117004 8060.258789 197.132233 14726.132812 199.147491 36253.214844 201.163513 52476.585938 203.142563 10954.263672 203.178696 4364.095703 209.132462 11356.022461 210.112015 3930.500732 211.147751 24086.210938 213.163162 30265.324219 215.142883 6742.397949 215.178955 31897.378906 217.157471 10805.266602 221.132294 4415.912109 223.147354 7686.09375 224.127182 7264.101562 225.163239 13386.984375 226.144318 6158.39502 227.143448 9377.696289 227.17894 13823.124023 229.158432 14977.311523 229.193176 6699.595703 231.174164 6238.026367 235.147476 5100.400879 236.128311 4172.094238 237.162903 7544.026855 238.143997 16212.849609 239.142441 3830.483887 239.178894 20214.210938 240.158707 4149.982422 241.158203 7570.970703 241.194336 5180.556641 243.1745 12216.198242 243.210815 6145.725586 250.143295 10383.349609 251.179337 5173.019043 252.158829 17569.462891 253.157181 3846.929443 253.197281 4842.234863 255.174118 8122.449219 257.189392 12991.448242 263.177032 4566.572754 264.158447 9495.297852 265.193878 4547.577148 266.175659 3863.889893 283.205505 6777.972656 283.738007 4380.124512 292.190674 4934.758301 297.256958 7317.058105 302.172729 4092.23584 304.189941 3713.023682 312.807312 4144.728027 319.209015 3793.729736 319.242859 15799.091797 321.257111 30415.111328 332.223511 5083.72168 337.251221 20174.035156 339.229889 6861.580078 339.26767 54025.527344 347.237732 11834.301758 363.267395 4693.88623 365.246704 16826.478516 375.227753 4509.071289 383.258057 6829.540527 394.27179 17618.402344 404.260071 5742.251465 412.281952 22205.205078 414.300049 60590.5 422.268707 22771.972656 438.298309 6278.77002 440.279144 33836.828125 450.264923 7235.030762 468.27243 6641.625977 497.301025 6239.953613 503.804108 4070.833252 515.382263 9445.837891 525.292114 9519.287109 543.298645 7572.211914 543.378967 99258.820312 544.411438 17606.583984 548.740112 4409.853516 561.388916 462595.90625 562.420288 50217.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016357716 PEPMASS=509.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=QWDYSSDGYMNMQR-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357716 SCANS=288 51.35672 158281.859375 54.591751 189649.5 55.05489 417981.75 56.59304 1674761.5 56.59798 188679.5 61.011089 614528.3125 63.570702 148915.21875 67.054649 438043.5625 68.928909 141658.390625 69.070343 240300.328125 76.039902 2431193.0 76.075989 639202.0625 78.037727 2753509.0 79.054253 515965.21875 81.070457 1854309.5 82.690269 155259.859375 83.085693 496279.40625 91.054329 796520.9375 92.551727 1021505.5625 93.07032 1923716.125 95.085953 2202875.75 99.559479 172971.40625 102.442268 162154.671875 105.070213 1726018.5 107.085716 2808367.5 109.10141 1201350.0 111.144821 194662.34375 112.075478 292998.8125 117.06955 209303.65625 119.08551 1992981.375 121.101219 2664353.25 123.079857 217169.765625 123.116524 413166.0625 125.095833 239100.75 129.069 348232.34375 131.085175 923394.0 133.100876 2532296.75 135.079773 274968.59375 135.116531 2865268.25 137.095291 357632.40625 143.084915 454718.8125 145.100952 1618404.5 147.116455 3937195.25 149.094879 322731.15625 149.132233 3064633.25 151.111252 314968.71875 155.084793 244371.515625 156.064728 644744.125 157.100357 722438.875 158.080856 3253467.0 159.116592 2050523.625 161.120438 269238.375 161.132126 2928264.0 163.111557 1828066.5 163.135315 184896.046875 163.14827 1269181.5 169.100006 371675.46875 171.116013 527053.8125 172.095963 227207.5625 173.132599 948011.8125 175.111008 1164896.0 175.133743 219954.921875 175.14772 3489312.75 177.126999 2884030.75 177.162918 327009.46875 183.115677 348505.96875 185.132324 954109.125 187.147827 1004320.0 189.126892 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509.335785 27876104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357717 PEPMASS=509.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O4S/c1-17(4-7-24(32)30-16-25(33)34)20-5-6-21-26-22(9-11-28(20,21)3)27(2)10-8-19(29-12-13-35)14-18(27)15-23(26)31/h17-23,26,29,31,35H,4-16H2,1-3H3,(H,30,32)(H,33,34)/t17-,18+,19?,20-,21+,22+,23-,26+,27+,28-/m1/s1 INCHIAUX=QWDYSSDGYMNMQR-MJRCLWRNSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357717 SCANS=289 50.580509 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147.116684 4782417.0 149.132217 3847287.25 155.060196 274949.125 155.086197 323288.4375 156.065384 749084.25 157.100632 672464.8125 158.080933 3515372.0 159.116501 3540307.75 161.095871 417424.65625 161.132187 5108927.0 163.111404 2572953.5 163.147949 2077360.625 169.100983 617431.875 171.116837 901514.875 172.096329 416657.15625 173.132233 1758967.875 175.111679 1590654.125 175.147888 4850779.0 177.127167 6061809.0 177.162323 305282.21875 184.096771 313627.8125 185.131454 1161346.875 187.147888 1573969.375 189.127304 1477095.25 189.163834 1077267.75 191.142822 1014814.25 197.131699 616792.9375 199.148026 1086129.375 201.163483 4054019.0 203.142517 725459.25 203.179611 385509.6875 205.158401 390335.28125 211.147232 1400169.875 212.960815 248170.640625 213.162949 1151677.375 215.143265 391480.875 215.178528 2491442.0 217.158615 720030.4375 217.194595 387549.25 225.162842 719043.25 226.1427 397495.3125 227.179382 571145.3125 229.158829 1083205.875 229.194809 571605.125 231.173935 635697.6875 233.387634 265982.375 238.143692 1126126.0 239.179382 874542.6875 240.159058 383006.5625 241.194946 616440.0 243.173157 387411.78125 243.210007 796116.375 245.190826 294073.21875 250.142044 360261.28125 251.177963 347602.15625 252.159851 1385278.375 257.189362 1048938.125 264.158966 592999.25 265.19519 511407.3125 266.172638 295849.90625 292.192352 508743.28125 297.255402 596535.0 304.188599 440834.96875 306.207214 389422.3125 318.205353 325526.40625 320.221893 302298.21875 321.256805 2699618.5 332.219696 382220.1875 339.267456 4397020.5 414.299591 4237764.5 416.299927 339060.96875 431.325073 376967.6875 446.266785 273347.71875 491.329376 13630983.0 509.339783 58480872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357718 PEPMASS=553.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=AYXWLDZJJOHYDC-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357718 SCANS=290 55.05481 43184.890625 57.717819 39613.90625 61.48053 55831.054688 67.05471 128237.625 69.070717 91721.71875 74.33049 47051.785156 76.022087 55471.558594 76.039948 769964.4375 79.054398 98971.367188 79.746223 47043.394531 81.070374 327242.0625 83.085922 122951.78125 85.065224 107780.023438 88.068481 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314571.1875 257.189301 325782.6875 264.159332 178982.96875 265.194885 67647.226562 266.174561 179923.96875 271.206299 74246.757812 278.173126 116451.945312 292.188812 125455.328125 292.526184 53434.429688 297.257263 84130.679688 304.188812 157366.546875 306.207672 108095.945312 318.206787 92565.09375 321.256744 850996.6875 332.221252 180562.359375 339.267242 1667012.75 396.287415 91322.382812 414.190094 55731.117188 414.209656 52234.5625 414.299561 3242808.0 535.319397 593341.6875 553.327332 1600244.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357719 PEPMASS=553.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=AYXWLDZJJOHYDC-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357719 SCANS=291 55.054909 42717.121094 58.065609 40731.480469 59.479721 76877.117188 61.4809 91143.53125 67.054733 91026.304688 69.070267 43112.011719 75.105812 25678.865234 76.021797 37954.675781 76.036087 35299.183594 76.039902 486694.8125 79.054657 102954.898438 81.066833 26894.900391 81.070473 314120.375 83.085739 78335.804688 85.065086 39400.292969 86.989906 44300.425781 91.054512 124065.429688 92.55011 156724.21875 93.07019 291111.34375 95.085831 485589.25 97.101624 24697.628906 104.070801 178233.765625 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62258.964844 318.205719 38871.65625 321.25705 514302.75 332.220215 131045.515625 339.26712 792548.625 414.299225 1516484.5 414.342133 26723.697266 489.305634 33493.535156 535.318726 1584630.5 553.328857 1628102.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357720 PEPMASS=553.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6S/c1-16(4-7-24(33)30-14-25(34)35)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)32)31-22(15-38)27(36)37/h16-23,26,31-32,38H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=AYXWLDZJJOHYDC-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357720 SCANS=292 50.152439 4133.24707 50.199341 4143.333496 55.018688 6906.012695 55.055069 39832.914062 58.995682 13234.046875 59.479549 7261.418457 59.48558 9213.295898 61.01123 10012.69043 61.480888 23741.564453 61.483521 7061.263672 61.486629 9605.973633 63.281929 4441.424316 66.145042 5096.67627 67.054947 59027.28125 69.033836 4338.423828 69.070511 26570.21875 72.044853 14947.12207 76.022186 51337.023438 76.035553 9253.570312 76.039948 251080.65625 77.039131 7375.448242 79.054741 75119.242188 81.070427 200488.828125 82.066208 5367.054199 83.049248 14843.515625 83.08606 58616.082031 84.044708 21468.820312 85.065262 26015.568359 86.060127 5792.896484 86.990242 16683.066406 88.022102 8523.542969 88.03981 7563.710449 91.054588 84707.609375 92.549782 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189.110596 8717.618164 189.127121 129688.71875 189.16333 94787.351562 190.167068 9386.435547 191.142838 65587.75 195.11702 14231.526367 196.124359 12446.148438 197.132355 67097.335938 198.111832 23847.09375 199.14772 97479.921875 200.128128 6270.661621 200.149246 5429.710938 201.127884 11135.146484 201.163498 273101.46875 201.178772 4327.399902 202.167114 8102.562012 203.143143 53203.222656 203.179062 39708.707031 205.157974 16459.576172 209.132462 28649.582031 210.111496 8186.472656 210.139435 8107.127441 211.147827 152959.328125 212.127274 29790.492188 213.128677 7364.410156 213.16362 85013.546875 215.142303 23007.966797 215.179001 180553.53125 216.182037 6870.854492 217.158508 57519.339844 217.193848 24356.392578 219.174332 8656.750977 223.148132 11245.755859 224.127548 20098.720703 224.996048 6500.638184 225.163467 74263.742188 226.143082 19619.90625 227.142944 9228.433594 227.179306 60094.457031 228.182587 7017.283203 229.158325 92740.46875 229.194031 52300.835938 231.174225 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322.258972 6941.476074 332.220947 27412.984375 339.267578 375046.1875 340.267914 9386.186523 356.289856 7118.376465 357.276825 11227.43457 367.224304 7186.261719 367.292938 6050.552246 396.292267 14307.307617 414.24411 12958.921875 414.299744 388450.9375 415.302063 14732.398438 424.245911 6390.95752 432.314056 8062.719238 442.260559 12887.06543 442.32251 23010.720703 443.938507 7366.777344 460.270935 10722.553711 478.295074 10311.035156 517.295349 6749.696289 517.359375 88782.09375 535.312622 96229.03125 535.371277 139396.09375 553.32135 578932.625 554.359497 17342.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016357721 PEPMASS=672.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53N3O8S2/c1-17(4-7-26(37)34-14-27(38)39)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-25(28)36)35-24(30(42)43)16-45-44-15-23(33)29(40)41/h17-25,28,35-36H,4-16,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t17-,18+,19?,20-,21+,22+,23?,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=IDPKZLRKPIYZSS-MGAKPNSWSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357721 SCANS=293 58.64817 3355.286377 59.41864 2943.489014 65.160957 3281.168701 72.702217 4278.181641 74.024208 7372.983398 76.039757 11339.895508 78.887894 2741.531006 81.070221 9111.209961 92.550392 18798.513672 93.070099 10377.802734 93.293297 4133.902344 95.085701 9826.129883 104.576027 3212.748779 105.069801 9894.732422 107.085457 13235.754883 109.101402 6312.489746 119.085457 15822.293945 120.011414 16341.182617 121.100891 13665.068359 122.027023 16380.46582 131.08522 4129.73584 133.100586 12718.242188 135.11647 13093.255859 145.100784 8211.702148 147.11618 19014.505859 149.131897 13840.138672 151.9832 52122.597656 153.998444 6551.623047 158.080734 11682.352539 159.116425 14346.714844 161.132156 13056.173828 163.111435 7404.302246 163.14743 4754.148926 171.115646 5746.303223 173.132339 7166.172363 175.111847 6451.785645 175.147766 14107.898438 177.126816 19357.75 185.132141 4924.573242 195.025482 8126.709961 199.146805 5972.627441 201.162643 16170.533203 211.148361 4204.051758 213.162903 6524.237305 215.179276 7915.063477 239.177811 4672.000488 241.030609 84179.117188 252.1577 4423.662598 321.256836 7182.196289 337.252136 4277.735352 339.266693 14495.881836 414.298462 15463.37207 501.329895 9747.257812 533.303833 48840.167969 551.312073 15190.833008 567.28949 5870.000977 654.321716 65783.429688 672.329773 37174.304688 672.425842 7496.477539 END IONS BEGIN IONS TITLE=CCMSLIB00016357722 PEPMASS=672.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53N3O8S2/c1-17(4-7-26(37)34-14-27(38)39)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-25(28)36)35-24(30(42)43)16-45-44-15-23(33)29(40)41/h17-25,28,35-36H,4-16,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t17-,18+,19?,20-,21+,22+,23?,24+,25-,28+,31+,32-/m1/s1 INCHIAUX=IDPKZLRKPIYZSS-MGAKPNSWSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357722 SCANS=294 52.394859 2417.851807 55.054821 3060.859375 71.273888 2918.453369 74.02404 7514.046387 76.039726 14469.115234 77.863617 3005.564941 79.054527 4355.764648 81.070549 7838.030273 91.055099 3564.693848 92.548729 12280.615234 92.554993 8265.189453 93.070053 8230.37793 95.085793 13745.367188 96.750427 3010.133057 105.069946 9510.03125 107.085579 12173.240234 109.101196 8933.326172 114.567574 3331.574951 117.306732 3395.873291 119.085564 13869.807617 120.011513 15603.523438 121.101097 13896.444336 122.026863 9146.255859 124.629723 3535.924316 131.08548 4588.636719 133.101395 15736.639648 135.116486 12113.603516 143.086014 3571.13501 145.10054 9749.732422 147.116592 20525.130859 149.132111 13490.307617 151.983078 28225.128906 153.998611 6360.554688 157.101227 5607.136719 158.081345 10405.024414 159.116241 18610.345703 161.132477 17214.802734 163.111221 8130.108398 163.147842 8186.575684 164.091629 15819.200195 168.011795 3314.278809 169.774429 3382.824951 171.117386 4501.189941 175.111572 7202.364746 175.147705 10532.65332 177.127258 13917.15332 185.132248 6819.15918 187.146896 6145.405273 189.127258 3668.623535 189.163864 5040.021973 199.147903 4043.717285 201.16275 16669.251953 211.146713 4317.855957 212.518539 3477.349121 215.179214 8010.350586 220.353119 3517.482422 225.163239 4376.906738 229.194641 3662.643555 239.177948 4297.039551 241.030945 39802.167969 321.257111 9528.462891 339.267181 14567.375977 414.299072 12286.381836 533.303162 35753.671875 551.313232 23837.236328 577.397888 4055.446289 585.298462 3922.246338 591.17218 3471.731201 595.392029 6891.745605 611.918945 3849.709229 654.323303 51963.355469 672.320557 15857.019531 672.430664 25279.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016357723 PEPMASS=506.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51N3O4/c1-18(5-8-25(34)32-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(31-14-4-13-30)15-19(28)16-24(27)33/h18-24,27,31,33H,4-17,30H2,1-3H3,(H,32,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CQFUFNMYBNJUGG-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357723 SCANS=295 54.264629 7779.941406 54.369862 51810.070312 55.054989 32600.378906 56.262741 10395.9375 56.265862 113609.796875 56.37104 33602.839844 56.375099 24063.060547 58.065922 124684.0625 67.05497 49118.324219 69.07019 22157.267578 72.044724 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NAME=diaminopropane_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51N3O4/c1-18(5-8-25(34)32-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(31-14-4-13-30)15-19(28)16-24(27)33/h18-24,27,31,33H,4-17,30H2,1-3H3,(H,32,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=CQFUFNMYBNJUGG-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357724 SCANS=296 55.055 21559.181641 55.128731 12319.744141 56.261269 14785.775391 56.262951 26597.447266 56.265869 302587.46875 58.065929 366634.53125 67.054749 40220.890625 68.992493 10630.333984 69.070282 22694.951172 69.74263 11825.00293 75.088043 19095.363281 75.092308 463653.0625 76.039864 149479.5 79.054626 41178.371094 79.271332 12784.28418 81.066849 10457.022461 81.07045 127193.382812 81.961861 12134.798828 83.085823 26743.382812 85.065231 12570.616211 91.054466 38701.871094 92.552277 105535.195312 93.070343 119189.601562 95.085892 180709.296875 105.070038 134286.671875 107.085693 181980.34375 109.064568 13390.254883 109.101128 80035.867188 117.069107 18186.341797 119.085518 133007.328125 121.101303 146676.328125 123.116417 36616.046875 126.596497 27500.751953 129.070282 13188.035156 130.188263 14795.222656 131.085434 60007.511719 133.10112 199509.46875 135.080521 17744.482422 135.11647 167724.390625 143.085632 31561.142578 145.100876 131755.953125 146.118774 13387.618164 147.116486 190252.9375 149.094986 15074.101562 149.132217 158086.828125 155.085236 22310.451172 156.064575 17853.082031 157.100784 47717.839844 158.080978 136449.796875 159.116577 147295.03125 161.095596 24637.277344 161.132339 158996.25 163.111267 96404.742188 163.147308 79229.007812 169.100845 31984.796875 171.116745 42708.390625 173.132431 54477.628906 175.111496 66955.59375 175.147552 133765.734375 177.127045 210248.875 177.162827 14486.652344 183.11586 23722.644531 185.132202 44878.839844 187.146942 61681.652344 189.126862 53466.585938 189.163559 43387.050781 191.142639 40565.433594 197.132065 22842.941406 199.147903 49101.777344 201.163422 108977.679688 203.142975 28344.121094 211.147781 58322.941406 212.126312 17142.699219 213.164246 36747.085938 215.178635 88347.65625 217.158997 14239.970703 225.163498 34104.25 227.179001 25891.085938 229.158249 39205.691406 229.194855 14626.723633 231.172867 14251.624023 238.143295 29954.349609 239.178986 36010.78125 241.196198 14850.832031 243.174774 14886.240234 252.158676 39751.445312 257.189392 30237.419922 264.160614 25541.789062 282.50412 15158.857422 297.257721 19594.703125 306.205536 15108.012695 321.257904 67022.710938 332.219574 13158.366211 339.268494 109365.429688 414.300903 60227.925781 471.35849 24139.3125 488.382172 79536.96875 489.368011 216024.703125 506.239197 42616.160156 506.394287 5706494.0 506.548767 38884.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016357725 PEPMASS=634.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O)NC INCHI=InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39-26(31(44)45)7-6-16-37-32(35-4)36-5/h20-27,30,39-40H,6-19H2,1-5H3,(H,38,41)(H,42,43)(H,44,45)(H2,35,36,37)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1 INCHIAUX=SJJWYSQDAFNVEP-PESNIEJOSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357725 SCANS=297 55.0187 7873.708008 55.02969 5151.672363 55.054989 19067.679688 55.93137 8801.076172 58.817871 6501.156738 60.818859 8476.479492 65.425949 3894.596191 66.526207 4597.909668 67.054947 32260.710938 69.070351 14441.186523 70.065842 462673.125 70.069237 5299.301758 70.069923 7216.817383 70.490448 35869.0625 70.494766 231828.15625 70.606102 4194.046875 71.046677 3474.051025 71.050003 31118.683594 71.057404 9893.326172 71.061058 122045.382812 72.045097 32762.6875 72.069313 5168.20459 72.081467 334536.125 72.085587 11648.939453 72.087379 6739.469238 76.039978 132901.484375 78.966583 4264.499023 79.054909 48972.136719 81.070427 146412.375 81.073883 2745.316406 81.075302 5333.993652 81.184258 4128.271973 83.050003 6671.047852 83.086021 30973.138672 85.065277 13004.777344 88.076027 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39(5)32(36-4)37-16-6-7-26(35)31(44)45/h20-27,30,40H,6-19,35H2,1-5H3,(H,36,37)(H,38,41)(H,42,43)(H,44,45)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1 INCHIAUX=SMDGWJMQSYPRRH-PESNIEJOSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357727 SCANS=299 55.0187 7873.708008 55.02969 5151.672363 55.054989 19067.679688 55.93137 8801.076172 58.817871 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634.452698 4149225.25 634.668762 33267.875 634.729614 10376.507812 635.355652 7240.565918 635.456055 94730.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016357728 PEPMASS=634.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C34H59N5O6/c1-20(8-11-28(41)38-19-29(42)43)23-9-10-24-30-25(13-15-34(23,24)3)33(2)14-12-22(17-21(33)18-27(30)40)39(5)32(36-4)37-16-6-7-26(35)31(44)45/h20-27,30,40H,6-19,35H2,1-5H3,(H,36,37)(H,38,41)(H,42,43)(H,44,45)/t20-,21+,22?,23-,24+,25+,26+,27-,30+,33+,34-/m1/s1 INCHIAUX=SMDGWJMQSYPRRH-PESNIEJOSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357728 SCANS=300 51.002819 10094.454102 55.054939 18335.611328 57.60046 13374.19043 64.074089 13230.837891 67.054939 20221.996094 68.778938 11872.967773 70.065826 292769.0 70.490494 23661.984375 70.49469 187404.3125 71.060966 63726.527344 72.081497 198787.265625 76.03994 65285.828125 79.054527 22722.269531 81.070343 59862.449219 81.828537 12864.455078 87.419327 11772.646484 88.087402 670548.625 88.092949 24247.800781 91.054764 25558.304688 92.550453 102979.789062 93.070137 57267.167969 95.085899 88614.960938 97.076477 68319.476562 98.060242 30060.943359 105.070107 64007.757812 107.085762 97970.382812 109.101334 47178.492188 112.087059 32286.537109 113.071007 39399.375 114.102547 35620.347656 115.086487 86612.898438 116.070747 308038.46875 119.08548 89996.546875 121.101219 120430.09375 123.116951 14384.505859 131.085464 32724.523438 133.101257 84562.992188 135.116394 78783.695312 136.45755 13093.498047 141.065811 15632.183594 141.102036 35410.355469 142.133682 128211.140625 143.085068 28144.949219 145.100784 70022.664062 147.116394 98573.421875 149.13208 55566.855469 156.065552 19880.330078 157.101074 33146.355469 158.080658 42859.585938 158.092499 114940.414062 158.128479 771117.375 159.116699 77223.109375 161.131989 84286.140625 163.09906 13207.164062 163.111481 66020.492188 163.147934 45762.378906 168.112091 19304.357422 169.101044 26439.273438 171.116104 33226.003906 173.131989 46263.671875 175.11174 48907.273438 175.147964 43627.101562 177.127411 93978.570312 183.116135 16240.666992 184.388229 13623.196289 185.132111 23918.582031 186.123871 77614.054688 187.14772 49574.707031 189.126892 42286.125 189.163193 21102.912109 191.142899 20670.804688 199.146957 18329.822266 201.163696 55216.003906 203.150162 27566.847656 211.148117 26492.642578 213.163605 33586.226562 215.178955 50078.390625 217.157944 21803.681641 229.159714 24731.914062 238.143326 18322.574219 239.178421 30781.527344 297.258484 20300.826172 321.256897 32730.414062 339.267853 43839.941406 414.299805 19969.945312 503.382812 97563.09375 527.392822 38442.058594 528.382202 29595.890625 529.368225 22908.884766 532.609863 15830.844727 546.392212 14934.794922 547.37384 123410.976562 571.383362 36926.355469 589.395325 26195.349609 590.456909 86926.210938 634.452454 3441498.25 635.454712 38576.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016357729 PEPMASS=682.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=gamma-Glu-Cys_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55N3O9S/c1-18(4-8-27(39)35-16-29(41)42)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(31(43)44)7-9-28(40)37-25(17-47)32(45)46/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,39)(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20?,21-,22+,23+,24+,25+,26-,30+,33+,34-/m1/s1 INCHIAUX=NTLWBFRPLICLCG-KNECHXBXSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357729 SCANS=301 52.691761 13995.816406 55.055111 20045.232422 67.054817 32822.304688 73.817612 33829.539062 75.818733 39730.773438 76.022057 66243.460938 76.039757 74097.117188 78.456741 17398.1875 79.05468 29739.769531 79.373917 17811.613281 81.070312 83529.757812 84.044968 179511.515625 85.066017 16357.466797 91.054497 58247.035156 92.548714 68092.726562 92.555038 47960.214844 93.070183 95094.742188 95.085716 81079.851562 96.890587 17034.029297 101.026543 19645.960938 102.055199 26636.986328 105.000664 46672.140625 105.070053 97027.101562 107.085701 127017.851562 109.101311 38039.121094 119.085533 96048.773438 121.101021 120782.71875 122.027077 526165.4375 129.070038 20879.882812 129.163513 19332.722656 130.049774 304820.5 131.085617 40520.328125 132.520309 19711.921875 133.100845 116576.0 135.116425 128310.09375 142.032059 122247.171875 143.085205 31525.646484 145.101044 91255.195312 147.116684 167430.0625 149.132248 128687.320312 157.100922 52089.847656 158.08139 75336.0625 159.116241 103704.460938 161.132294 144504.234375 163.111679 89047.210938 163.147919 41999.304688 165.472031 21590.951172 171.116608 34756.1875 173.132019 46460.203125 175.111496 24275.685547 175.14798 128078.421875 177.127106 163096.15625 185.132812 37876.210938 187.1483 37531.960938 188.03717 170702.6875 189.126785 44417.710938 189.163788 34239.417969 191.142334 27742.613281 197.132278 23891.945312 199.148148 52849.882812 201.162704 104378.359375 211.147629 45764.175781 213.163498 30399.785156 215.179077 58434.890625 223.232498 19154.326172 223.305069 18572.789062 225.163055 20570.962891 233.060364 26632.708984 234.042679 195743.171875 251.069046 580814.3125 251.093826 34870.921875 252.159546 22758.923828 321.257507 43900.238281 339.267792 106766.828125 414.300018 69933.945312 450.30191 20682.212891 468.311279 25361.150391 535.315247 35047.09375 539.063477 22779.078125 543.34259 50605.335938 664.361084 639192.4375 665.371887 20996.919922 682.280334 15588.807617 682.371826 769376.625 682.489502 39694.964844 685.381714 24628.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016357730 PEPMASS=682.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=gamma-Glu-Cys_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55N3O9S/c1-18(4-8-27(39)35-16-29(41)42)21-5-6-22-30-23(11-13-34(21,22)3)33(2)12-10-20(14-19(33)15-26(30)38)36-24(31(43)44)7-9-28(40)37-25(17-47)32(45)46/h18-26,30,36,38,47H,4-17H2,1-3H3,(H,35,39)(H,37,40)(H,41,42)(H,43,44)(H,45,46)/t18-,19+,20?,21-,22+,23+,24+,25+,26-,30+,33+,34-/m1/s1 INCHIAUX=NTLWBFRPLICLCG-KNECHXBXSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357730 SCANS=302 55.054909 9011.030273 58.99585 10263.452148 60.928211 6580.401855 64.522682 7783.656738 66.584717 7325.787109 67.054932 8640.118164 69.070473 10041.0 73.81765 11129.268555 75.819122 48855.25 76.021942 38536.320312 76.039993 57654.648438 79.054626 24617.160156 81.070473 68674.835938 84.044922 140988.0625 85.462898 8863.647461 86.990273 15571.848633 91.054619 27592.027344 92.548866 36251.828125 92.555153 17449.609375 93.070442 61155.511719 95.085907 70088.742188 96.185249 7398.325195 97.610077 7790.346191 101.198608 7112.205078 102.055267 14173.110352 105.000519 35260.15625 105.069969 58202.457031 107.085716 83070.046875 109.10144 33746.390625 112.075981 8325.087891 119.085503 76169.59375 119.528671 7736.641602 121.101303 83517.632812 122.027023 383844.5625 123.116798 14545.256836 130.049728 264392.71875 131.085327 26870.765625 133.100739 93246.484375 135.080582 10233.650391 135.116562 63672.996094 137.096222 7576.968262 142.031845 112139.757812 143.085556 14522.917969 145.100952 59674.417969 147.116531 89575.40625 149.132477 68220.953125 151.111084 9821.761719 151.156219 7883.881836 156.064972 15276.058594 157.1008 27956.251953 158.081116 37293.988281 159.116608 70575.109375 161.096161 10985.733398 161.132446 75838.101562 163.111557 51268.160156 163.147934 33552.074219 166.123932 9106.865234 169.10051 21705.330078 171.116333 16918.951172 173.09523 8016.901855 173.132294 26738.751953 175.111588 39409.730469 175.147751 51768.714844 177.126846 71983.625 183.116623 21953.951172 185.132263 26321.111328 187.05217 12201.303711 187.147705 39961.832031 188.037369 141767.6875 188.063568 8579.580078 189.126633 40583.136719 189.164154 12763.578125 191.142914 17558.074219 197.131882 14771.459961 199.14798 33508.546875 200.446426 10456.904297 201.163528 60300.765625 211.148361 33469.5 213.163483 34517.550781 215.179626 31656.416016 216.03299 12129.958984 217.158081 11592.213867 225.163315 11127.806641 227.179199 15289.228516 229.157898 16930.634766 229.194046 18975.839844 231.041931 9747.885742 233.058548 51847.613281 234.042648 182184.703125 234.065598 13645.570312 235.211548 8264.591797 238.143478 13553.55957 239.179184 24889.277344 240.982254 8764.428711 241.196167 10674.485352 243.174881 10436.387695 251.069138 379843.28125 252.159607 13058.033203 256.233337 10817.62793 257.189606 17473.78125 264.157715 10899.96875 309.760223 8655.395508 321.258148 60889.429688 339.267517 55425.234375 353.726318 10019.925781 390.154358 9561.443359 414.299744 27267.527344 431.325806 14652.643555 449.332916 10416.087891 450.295288 16052.697266 468.312775 11137.495117 475.723999 10378.763672 493.954468 8638.293945 497.335358 11816.055664 543.34491 22357.451172 579.355896 9450.987305 664.36084 252449.15625 682.371887 860234.5625 683.378967 13458.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016357731 PEPMASS=611.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O9/c1-17(4-7-26(39)33-14-27(40)41)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-24(28)37)34-23(15-35)29(42)30(43)25(38)16-36/h15,17-25,28-30,34,36-38,42-43H,4-14,16H2,1-3H3,(H,33,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23+,24-,25-,28+,29-,30-,31+,32-/m1/s1 INCHIAUX=QCCHSMMOZCUCCP-ADSLUPEGSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357731 SCANS=303 55.054981 8557.738281 57.758228 4028.70874 60.045029 16840.412109 65.927559 8950.481445 65.930794 17415.248047 67.054817 9709.237305 67.932037 25459.513672 68.05014 4951.215332 72.045067 54780.792969 74.489258 3956.040771 76.039917 51890.339844 79.054764 19330.771484 81.070442 40604.925781 83.086098 8534.954102 84.044899 71077.390625 85.028763 20401.792969 85.065002 4315.11084 88.482361 4209.415527 91.054497 16756.021484 92.54744 7073.318359 92.55381 23216.642578 93.070343 43480.835938 95.085854 51963.832031 96.04464 18848.386719 97.02877 8716.490234 98.060402 23671.496094 102.054611 5975.529297 105.070107 42040.292969 107.085747 68369.101562 108.044853 4356.67041 109.101433 32299.183594 109.28109 4057.946777 110.105087 4666.574219 112.075752 8214.975586 114.055199 11044.508789 117.069809 10025.091797 119.08548 46744.359375 121.101219 59705.390625 121.109299 7829.802734 123.080917 4445.101074 123.116814 10444.463867 125.095863 6447.743164 126.055222 37500.800781 127.03907 13070.189453 131.085541 20953.882812 133.061325 6333.530273 133.101044 66601.851562 135.106918 7172.774414 135.116608 61668.753906 143.085358 12908.491211 144.065262 92589.414062 145.04924 6356.441406 145.100937 43082.253906 147.116455 88586.75 149.095749 9146.576172 149.132294 71165.796875 151.111694 8774.583008 155.084717 6932.973145 156.064941 9802.675781 157.100845 15320.276367 158.080841 67639.070312 159.116486 53897.179688 161.132095 73330.0 162.021713 5026.508301 162.065384 11389.003906 162.075745 593557.125 163.111237 45600.257812 163.147598 28219.761719 165.12735 7814.861816 169.100845 11155.135742 171.116653 12416.75 173.131622 29914.640625 175.111847 21001.166016 175.147903 57616.472656 177.126907 79175.585938 179.047775 7893.191406 180.051544 5254.975586 180.086166 201922.9375 180.101959 9395.276367 183.117188 13532.9375 185.131866 26291.210938 187.147598 22023.929688 189.126724 30084.417969 189.163269 24542.787109 191.143021 15342.140625 197.13179 8397.604492 199.147476 24048.082031 201.163239 62879.851562 203.142838 12790.203125 203.178879 9507.649414 210.439743 4487.898926 211.147614 23394.806641 212.127716 8662.664062 213.162888 22427.400391 215.17894 32986.984375 217.159744 6156.337891 225.16362 15022.391602 227.179733 12495.253906 229.158112 18971.154297 229.195023 12686.490234 231.17337 9420.941406 238.143738 20443.007812 239.179199 17439.433594 240.158478 5849.61084 241.194885 9776.34375 243.174133 5481.432129 243.209488 9736.923828 245.191147 5866.114746 250.144119 7805.894531 252.160034 11275.811523 255.209702 6035.956543 257.190216 17623.255859 264.158875 10680.282227 265.194824 6603.351562 266.174805 5722.08252 297.256073 9816.68457 306.206604 6578.846191 321.256989 43457.710938 322.257538 6822.108887 339.267181 61897.105469 340.269592 5335.623047 414.299438 88576.71875 527.345276 5163.505859 536.323547 8790.884766 557.358948 9496.805664 575.366333 35933.996094 593.379272 355238.1875 593.47699 7879.133789 593.522766 5683.463867 611.388733 529567.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357732 PEPMASS=611.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O9/c1-17(4-7-26(39)33-14-27(40)41)20-5-6-21-28-22(9-11-32(20,21)3)31(2)10-8-19(12-18(31)13-24(28)37)34-23(15-35)29(42)30(43)25(38)16-36/h15,17-25,28-30,34,36-38,42-43H,4-14,16H2,1-3H3,(H,33,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23+,24-,25-,28+,29-,30-,31+,32-/m1/s1 INCHIAUX=QCCHSMMOZCUCCP-ADSLUPEGSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357732 SCANS=304 52.8969 16249.991211 55.054859 36158.75 59.476971 15973.767578 60.045151 126757.015625 63.58876 20034.359375 65.930908 129043.414062 67.054863 61197.535156 67.932022 103115.078125 68.049942 32361.242188 69.034081 32122.037109 69.070572 33288.941406 70.065788 22951.542969 72.041672 26296.777344 72.045097 247612.90625 76.03685 14742.28418 76.039948 179462.71875 79.054604 80452.742188 81.070358 179671.171875 83.086067 34898.84375 84.04026 31609.041016 84.044922 368486.4375 84.935867 18088.794922 85.028954 106896.4375 85.065277 24116.796875 91.054619 75936.523438 92.548943 91093.875 92.555344 32508.306641 93.070221 170764.140625 95.085892 187395.171875 96.044693 74386.21875 97.028763 57531.351562 98.060463 117700.882812 102.055367 23944.662109 105.070213 162727.390625 107.08567 219475.21875 109.101433 146627.203125 110.550873 19211.455078 111.080879 30186.830078 112.076042 21639.078125 114.055183 82754.46875 117.070297 38464.398438 119.085487 253279.984375 121.101318 272933.78125 123.080193 28418.673828 123.116257 37850.4375 126.05484 209632.9375 127.038834 65361.09375 131.085327 125539.359375 133.101151 253654.640625 135.116562 254312.25 137.095398 33392.4375 143.085236 44726.796875 144.065369 381049.46875 145.049301 50725.25 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212.129242 28893.152344 213.163162 63383.347656 215.141571 24081.238281 215.178604 127410.203125 225.163666 65761.929688 227.179611 37327.890625 229.158554 87339.46875 229.194427 23396.453125 231.174866 39554.265625 238.143829 44720.703125 239.179092 69230.054688 241.194458 20894.265625 243.211273 21793.958984 250.144028 42545.140625 252.159515 41276.71875 257.189789 80390.84375 264.159149 31436.626953 283.203918 20459.652344 295.244049 24224.277344 304.192993 27728.314453 321.256989 148410.609375 339.267059 150726.484375 414.299164 107996.171875 527.347351 65796.445312 557.358276 65108.015625 575.365845 121133.992188 593.37854 2383450.75 611.389465 2019699.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357733 PEPMASS=739.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glutathione_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H58N4O10S/c1-19(4-8-28(42)37-16-30(44)45)22-5-6-23-32-24(11-13-36(22,23)3)35(2)12-10-21(14-20(35)15-27(32)41)39-25(34(49)50)7-9-29(43)40-26(18-51)33(48)38-17-31(46)47/h19-27,32,39,41,51H,4-18H2,1-3H3,(H,37,42)(H,38,48)(H,40,43)(H,44,45)(H,46,47)(H,49,50)/t19-,20+,21?,22-,23+,24+,25?,26?,27-,32+,35+,36-/m1/s1 INCHIAUX=PKBWPYNDUHLPHG-PKMQWJMTSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357733 SCANS=305 55.187939 3196.260498 58.255081 3154.214844 67.372467 3283.633789 69.259079 2854.911621 70.725189 3548.37207 71.444618 2877.846924 74.363121 3005.696777 76.022232 29389.535156 76.039749 8207.505859 79.054398 4458.357422 81.070633 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6053.541504 227.17926 4315.91748 231.042328 15486.910156 233.058914 32300.427734 239.179855 5019.051758 243.174042 5812.772949 245.058975 26899.824219 252.159485 6312.571777 257.187958 5232.28125 291.062805 17999.607422 308.090027 47228.136719 321.256958 11685.138672 339.268555 14764.413086 414.298584 9092.375977 450.296967 6913.942871 468.306244 7815.687988 543.341064 19851.308594 560.151245 4311.466797 646.341431 6590.248047 698.39093 4262.536133 716.738098 5528.193359 721.383667 68167.265625 739.393311 95671.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016357735 PEPMASS=567.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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96.273949 51749.121094 97.065247 56098.746094 105.069992 501582.75 107.085678 799424.0625 109.064613 61481.265625 109.101418 343909.90625 112.076157 70276.335938 113.925903 50503.5625 114.056641 57255.335938 117.07019 106337.414062 118.032059 398143.375 119.085587 685827.875 121.101196 854558.625 122.467667 56155.175781 123.080589 77287.679688 123.116959 124859.296875 125.096008 73286.953125 129.07077 57367.394531 131.08519 295849.78125 133.101044 801680.25 135.116562 747210.0625 136.04245 2887962.0 137.095764 91966.195312 143.085114 137092.359375 145.100739 421983.375 147.116501 1067099.125 149.095688 124791.882812 149.132385 913997.9375 155.085571 92092.867188 156.065277 105052.171875 157.100677 191728.921875 158.080933 964059.0625 159.116501 586541.5 161.095612 91784.820312 161.132034 915369.5 163.111374 513016.0 163.147934 375485.0 165.127182 88362.242188 169.101273 145970.09375 171.116791 153601.1875 172.097855 79757.6875 173.131912 347387.6875 175.111679 323150.84375 175.147781 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79791.1875 306.205383 118597.265625 311.269684 70498.882812 318.204407 95002.757812 321.257416 827634.4375 332.220764 169898.578125 339.267273 1303852.375 339.305969 77513.140625 396.291168 60160.789062 414.299561 2268093.75 549.3349 587467.5625 567.345276 2410943.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357736 PEPMASS=567.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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250.143478 110915.03125 252.158646 333217.46875 257.189911 279687.1875 264.158905 197003.921875 265.194824 60440.476562 266.173767 106786.40625 278.175323 155683.953125 292.190308 107761.273438 297.255402 100608.648438 304.191284 133439.3125 306.206268 84429.46875 311.236359 48196.042969 311.271912 53125.882812 318.206116 57905.75 321.257141 721680.25 332.223053 162172.015625 339.226685 48541.164062 339.267548 1186838.375 414.243469 91216.59375 414.299225 1950008.875 420.966492 40149.320312 503.329987 72528.945312 504.062408 44617.246094 549.334473 3657130.0 567.345215 5117809.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357737 PEPMASS=557.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N4O4/c1-20(5-8-28(38)34-18-29(39)40)24-6-7-25-30-26(10-13-32(24,25)3)31(2)12-9-23(15-21(31)16-27(30)37)36(4)14-11-22-17-33-19-35-22/h17,19-21,23-27,30,37H,5-16,18H2,1-4H3,(H,33,35)(H,34,38)(H,39,40)/t20-,21+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1 INCHIAUX=IKGGKEHQKVOYJR-WJNJCKJQSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357737 SCANS=309 54.614651 53257.667969 55.05513 72711.546875 59.932621 101491.460938 61.93029 375890.9375 61.933842 2705666.75 67.054993 211555.421875 68.050079 430353.5 69.070633 96316.90625 72.068558 81438.25 76.039886 633947.0 79.05471 252505.828125 79.507874 68607.445312 80.359787 67811.515625 81.070251 568849.5625 82.708893 69615.960938 83.085953 112692.1875 85.065163 87798.757812 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PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357740 SCANS=312 50.517342 56962.566406 53.446739 54739.96875 59.9324 124860.59375 61.663551 64217.449219 64.82029 216813.703125 66.821602 618489.9375 76.039841 169884.265625 79.054718 104689.15625 81.070267 208094.4375 83.060852 757327.9375 85.737419 58551.933594 91.05471 88845.148438 92.552719 353573.5 93.070282 217697.21875 95.060562 350807.5 95.085899 143538.140625 96.068558 1691133.125 97.07637 5442442.0 97.081444 58281.445312 105.070137 157638.578125 106.065323 243002.78125 107.085747 224945.53125 109.068336 87414.078125 109.07621 3943453.25 109.083893 151017.890625 109.101532 109424.90625 110.071602 384024.28125 119.08577 250291.671875 121.10128 226979.59375 124.086906 4153257.5 125.0709 155544.15625 125.094627 661078.9375 126.102539 2575884.25 131.085907 70506.164062 131.807632 69878.976562 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=HVSUQGMUUGDREE-JFMCFFCPSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357741 SCANS=313 57.377918 18479.03125 58.560871 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26714.486328 509.296112 28668.785156 526.364746 43274.414062 539.39325 395050.75 557.40387 215327.765625 583.38501 907518.9375 601.394775 4416120.5 602.397034 67551.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357742 PEPMASS=623.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=HVSUQGMUUGDREE-JFMCFFCPSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357742 SCANS=314 64.610672 2728.75 65.373833 2771.351318 69.263657 5610.183594 70.065514 3297.26709 76.039711 6846.267578 81.070236 3207.72583 84.349342 2599.330322 89.306862 3172.233643 92.552582 25256.449219 95.085892 3784.755371 105.069977 3609.786133 119.085258 6418.582031 121.100616 4821.46582 125.059914 3096.518555 133.101379 4680.972168 144.092651 3049.740967 145.100739 6204.038574 147.116791 4135.003418 156.093887 3316.172852 157.100952 6082.111816 159.075745 5033.272461 159.116653 6902.554199 161.132446 3659.33667 175.047379 3375.895996 175.070862 6777.457031 175.147995 4017.225098 181.202972 3854.785645 183.11734 3678.331299 201.162643 4640.89502 206.317459 3585.712158 396.288239 3211.0354 408.28717 3502.986328 429.310333 4046.943604 465.306183 4150.50293 471.320374 4336.845215 483.318207 26864.701172 527.305176 4181.781738 570.353027 23317.630859 588.361328 20899.572266 605.375305 5972.482422 623.375732 104847.898438 624.378906 4000.570801 END IONS BEGIN IONS TITLE=CCMSLIB00016357743 PEPMASS=623.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O6/c1-19(5-8-28(39)35-17-29(40)41)23-6-7-24-30-25(10-12-33(23,24)3)32(2)11-9-21(13-20(32)14-27(30)38)36-26(31(42)43)15-22-16-34-18-37(22)4/h16,18-21,23-27,30,36,38H,5-15,17H2,1-4H3,(H,35,39)(H,40,41)(H,42,43)/t19-,20+,21?,23-,24+,25+,26+,27-,30+,32+,33-/m1/s1 INCHIAUX=HVSUQGMUUGDREE-JFMCFFCPSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357743 SCANS=315 53.701801 8635.129883 59.243 2830.850586 66.595543 2706.641113 67.99424 2488.830078 69.264023 24692.378906 84.081093 4321.144531 92.550468 20118.244141 98.021606 13440.898438 118.972794 3246.37793 148.806946 3616.509277 152.031113 3290.736328 159.116287 3468.653564 175.047623 9237.15918 192.074448 8295.867188 408.28656 5480.069336 440.276733 12517.043945 454.289093 6531.094238 465.307617 4421.504883 471.316895 17965.236328 483.246765 5771.418457 483.262146 3251.675781 483.31839 153643.40625 527.305664 23814.087891 548.347351 9756.864258 579.385193 4351.461426 623.376526 449935.875 624.37793 11236.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016357744 PEPMASS=523.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C29H50N2O4S/c1-18(5-8-25(33)31-17-26(34)35)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-14-36-4)15-19(28)16-24(27)32/h18-24,27,30,32H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=LDDPADXBIFLUSE-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357744 SCANS=316 51.9893 14670.100586 55.054981 22768.679688 58.147339 44491.023438 58.150478 245485.34375 61.011219 35674.328125 67.054733 47415.453125 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12 INCHI=InChI=1S/C32H55N3O5/c1-20(7-10-28(38)35-19-29(39)40)24-8-9-25-30-26(12-14-32(24,25)4)31(3)13-11-23(17-22(31)18-27(30)37)34-16-6-5-15-33-21(2)36/h20,22-27,30,34,37H,5-19H2,1-4H3,(H,33,36)(H,35,38)(H,39,40)/t20-,22+,23?,24-,25+,26+,27-,30+,31+,32-/m1/s1 INCHIAUX=KWSJFBDBVFTENA-RPEKBZFHSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357746 SCANS=318 51.271179 9563.194336 55.05492 14183.087891 60.489929 71680.640625 62.48761 38034.804688 62.491089 189666.578125 67.054863 28081.267578 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INCHIAUX=KWSJFBDBVFTENA-RPEKBZFHSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357747 SCANS=319 54.473202 7687.019043 55.055031 13186.996094 59.631699 8113.391602 60.487331 8925.53125 60.48991 26647.003906 62.487572 23008.201172 62.491058 170739.515625 66.515663 8020.54541 67.05481 32178.884766 69.070572 10523.399414 70.06575 8500.503906 72.045036 55542.808594 72.081459 160126.296875 76.039909 95905.039062 79.054733 35726.0 81.066719 7674.233398 81.070503 91140.335938 83.085876 24921.238281 84.081268 23774.519531 85.065247 9304.713867 91.054619 29533.525391 92.548721 21150.65625 92.554512 17747.46875 93.070229 98335.984375 95.085892 120800.773438 105.070129 85275.382812 107.085732 157926.078125 109.065193 14938.419922 109.101433 73140.171875 110.096237 9332.197266 111.080856 10453.117188 112.075684 13648.817383 114.091454 1354567.0 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ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-18(5-8-25(34)31-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-4-14-32)15-19(28)16-24(27)33/h18-24,27,30,32-33H,4-17H2,1-3H3,(H,31,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=BJJCTZMDJVSWSU-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357748 SCANS=320 54.36982 156499.859375 55.05489 576044.0625 56.371189 956170.6875 56.375229 1619840.25 58.06596 1083296.25 62.842201 125771.34375 67.054703 593790.8125 67.460739 127558.734375 67.600639 129457.523438 69.070473 355974.125 76.039948 3062585.0 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SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O5/c1-18(5-8-25(34)31-17-26(35)36)21-6-7-22-27-23(10-12-29(21,22)3)28(2)11-9-20(30-13-4-14-32)15-19(28)16-24(27)33/h18-24,27,30,32-33H,4-17H2,1-3H3,(H,31,34)(H,35,36)/t18-,19+,20?,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=BJJCTZMDJVSWSU-LGFANUIMSA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357749 SCANS=321 54.135941 79913.070312 54.367081 207641.234375 54.3699 1217264.25 54.373779 149449.28125 55.055061 430661.375 56.371071 763742.625 56.375092 1355878.875 58.065929 783132.375 67.055054 747362.25 69.070587 422343.03125 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PEPMASS=520.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=AVPWVLHQMWIRMB-BKZQEFDESA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357750 SCANS=322 50.849861 14659.480469 51.203079 15599.681641 55.055069 30906.408203 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=AVPWVLHQMWIRMB-BKZQEFDESA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357751 SCANS=323 54.134331 9721.106445 55.055019 61213.648438 55.81776 27308.783203 55.822121 45241.039062 56.050331 13266.821289 56.925121 11937.3125 57.070629 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245.190613 15418.756836 250.143814 41825.847656 251.17894 29413.511719 252.159042 90198.804688 257.188843 76220.078125 264.159698 56329.234375 265.195679 45266.335938 266.175629 32530.333984 271.208038 18294.935547 278.174957 34343.863281 283.205109 24380.765625 292.190186 18591.628906 295.242371 34010.960938 297.257812 36221.941406 304.189941 28838.25 306.205231 21920.480469 311.273163 19398.28125 321.256622 243974.234375 332.2211 35891.519531 337.253571 23665.806641 339.267395 359700.5 371.301483 18217.173828 396.289154 30446.339844 399.268799 14293.81543 414.299377 443390.875 427.269531 14447.694336 427.331726 29644.710938 429.310364 220572.9375 431.326172 28909.609375 446.336578 231628.34375 464.348083 70663.953125 478.351654 14427.805664 502.398987 851348.75 503.383453 209439.203125 520.250122 33706.75 520.410522 5202463.5 521.41156 16764.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016357752 PEPMASS=520.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53N3O4/c1-19(6-9-26(35)33-18-27(36)37)22-7-8-23-28-24(11-13-30(22,23)3)29(2)12-10-21(32-15-5-4-14-31)16-20(29)17-25(28)34/h19-25,28,32,34H,4-18,31H2,1-3H3,(H,33,35)(H,36,37)/t19-,20+,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=AVPWVLHQMWIRMB-BKZQEFDESA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357752 SCANS=324 55.055019 32841.835938 55.931549 143744.96875 56.10239 24474.515625 57.820271 96880.1875 57.823349 568950.9375 64.425209 36255.195312 67.054787 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163.148041 146529.796875 169.101562 52248.472656 171.116577 52576.921875 173.132446 123584.609375 175.11171 85469.296875 175.148148 237327.375 177.127243 417272.0625 185.132614 102094.945312 187.147964 69682.835938 189.127823 117973.46875 189.163879 129727.359375 191.142654 76410.710938 199.148361 101428.570312 201.163467 259317.453125 211.14827 53348.726562 213.16333 77404.75 215.179916 141458.9375 217.159424 44858.96875 225.164047 60462.8125 227.178955 60579.15625 229.158127 58190.597656 231.174515 40173.945312 238.14473 67604.859375 239.179962 63253.046875 243.212784 39393.480469 252.159119 89491.117188 257.190643 55166.761719 266.173981 39258.609375 304.188202 44346.550781 321.256622 169421.0 332.220978 41339.148438 339.26828 263422.84375 399.267822 34254.640625 414.298645 319718.84375 431.326782 363422.34375 449.335663 323053.53125 485.37265 272593.96875 502.40036 91770.875 503.383636 3035287.75 520.249756 72112.789062 520.410339 11441614.0 521.415894 60397.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016357753 PEPMASS=593.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H52N2O6S/c1-5-14-41-18-25(30(39)40)34-21-10-12-31(3)20(15-21)16-26(35)29-23-8-7-22(32(23,4)13-11-24(29)31)19(2)6-9-27(36)33-17-28(37)38/h5,19-26,29,34-35H,1,6-18H2,2-4H3,(H,33,36)(H,37,38)(H,39,40)/t19-,20+,21?,22-,23+,24+,25+,26-,29+,31+,32-/m1/s1 INCHIAUX=BRZIOXZIHHUXKL-HEPYBOCASA-N PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357753 SCANS=325 55.018429 3527.23584 55.05492 13691.433594 65.928848 38086.707031 67.054939 25624.876953 69.070473 10477.487305 73.011276 254003.140625 73.015648 4195.792969 74.006332 4539.539062 76.039917 95333.148438 77.039223 3428.395996 79.054703 29700.771484 81.065979 6211.717773 81.070412 73234.273438 83.085953 20841.314453 84.081284 5477.520508 85.064941 11683.756836 91.054604 30668.193359 92.549187 8741.526367 92.555138 7333.476074 93.070259 80444.835938 95.049713 4463.190918 95.085854 95365.304688 97.101387 4657.183105 98.059738 4529.035156 103.054398 4518.879883 104.007393 3799.093018 105.070107 76261.171875 107.085701 121075.40625 109.064751 10500.030273 109.076233 8049.574707 109.101357 56372.234375 111.080406 7053.033203 112.075684 9559.943359 114.750237 3492.47168 116.052994 6284.959961 117.069946 11880.989258 119.085487 105658.851562 120.011543 8105.632812 121.064491 5729.644043 121.101143 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PUBMED=3-oxo-glyco_DCA_P8_B5_batch5.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357754 SCANS=326 52.95179 23909.191406 55.054909 100921.367188 63.924759 38460.632812 63.927719 116290.367188 65.928917 210313.515625 67.05497 169130.40625 69.070534 66437.09375 73.007179 62097.046875 73.011307 1636953.0 73.014877 22098.003906 73.015533 29765.806641 74.006264 37372.390625 76.035492 48054.023438 76.039886 651698.125 79.054672 201046.3125 81.070419 608376.8125 83.085953 117882.726562 85.065163 75848.34375 91.054497 279098.28125 92.551453 200925.109375 93.070236 591400.6875 93.16806 32884.695312 95.085922 782101.9375 97.101501 33500.832031 105.070084 643386.625 107.078957 58307.917969 107.085709 828915.25 109.065002 38620.617188 109.101318 413178.34375 111.080482 59096.667969 112.075699 34075.933594 113.227943 34122.972656 116.052834 35753.679688 117.070183 90125.765625 119.085632 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75094.289062 292.191589 67662.53125 293.230591 48685.5625 295.24292 73061.640625 297.25708 106350.171875 304.189911 73071.476562 306.207184 38851.101562 321.257294 540996.3125 332.220886 82799.117188 339.267609 884948.3125 414.299194 1197538.625 431.326385 360587.25 449.335938 228154.25 575.254272 62138.015625 575.350159 2383259.5 593.360779 3714069.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357755 PEPMASS=505.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1 INCHIAUX=NROLHITWWUMHHK-WIISPPPSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357755 SCANS=327 51.035309 51951.960938 53.894691 32170.916016 54.145969 60536.417969 55.05492 145853.265625 56.147228 313798.40625 56.151279 249974.65625 65.448273 35085.851562 67.054916 316374.65625 68.050034 73914.273438 69.070427 109159.296875 76.039978 1542954.875 79.054764 166154.125 81.070503 882600.0 83.085983 188503.53125 84.081177 151368.703125 85.065086 141936.625 88.039803 135092.703125 90.055481 1219546.0 91.054588 173335.015625 92.55069 308622.6875 93.070343 782137.4375 95.08596 1157820.5 97.101547 60147.417969 100.076012 49811.035156 105.011147 39572.070312 105.070236 653759.0 107.0858 1171317.75 108.080917 50087.246094 109.06517 70539.445312 109.101448 915900.5 111.080498 98529.882812 112.076057 78210.796875 114.055069 457781.625 115.055168 42580.015625 117.069946 149649.390625 118.428413 47576.921875 119.085747 656832.8125 121.065277 46028.320312 121.101257 1310588.0 123.080391 191317.0 123.116837 267417.5 125.096413 77897.710938 126.091278 46765.671875 128.070404 153580.078125 129.069778 63474.234375 130.049774 73175.046875 130.086014 130717.617188 131.085419 427265.78125 133.101089 941867.1875 135.080612 65022.460938 135.106171 71793.335938 135.116699 1400927.75 137.095871 131964.28125 137.132462 95465.445312 138.091385 40518.898438 143.085419 218234.484375 145.101089 714846.5 147.11673 1060735.125 149.09584 142931.265625 149.132385 1193404.75 151.111908 255868.625 152.106018 61439.3125 155.084518 40351.453125 156.065521 78030.171875 157.101059 330960.6875 158.081024 628533.0 159.116684 1121538.5 161.0961 65687.179688 161.132278 902465.4375 163.111359 431223.625 163.147903 683473.6875 163.160461 36995.601562 165.126785 201224.171875 169.101273 66203.765625 171.116409 279848.53125 172.096436 167912.765625 173.132553 564259.75 175.11145 143727.921875 175.147903 451246.46875 177.127228 1059515.5 177.163391 271953.46875 179.142517 116233.210938 183.116104 48380.839844 184.097015 89201.140625 185.132172 334121.15625 186.112442 68148.101562 187.111023 47221.121094 187.147781 606598.5 189.127197 126955.265625 189.163788 535802.6875 191.142868 404056.75 195.117355 57481.269531 197.131973 81137.359375 198.111679 76892.960938 199.148148 505186.625 201.163757 393117.40625 203.143799 80202.28125 203.179169 347809.75 205.158249 150005.1875 209.132172 80747.476562 210.112564 48892.542969 211.148132 146992.546875 212.126877 65779.992188 213.163513 616839.75 213.307678 50676.316406 213.865326 41286.875 215.143677 42256.539062 215.179474 356298.125 217.158127 116423.320312 217.195648 234431.15625 217.213791 44305.714844 219.173553 126574.335938 225.162674 88856.1875 226.142944 120804.59375 227.178955 462511.4375 229.194641 195934.828125 231.173615 170779.390625 231.210037 78218.617188 233.189407 46683.144531 238.143921 177627.375 239.179611 60277.429688 240.158676 148897.109375 241.194321 390377.125 243.210281 183170.9375 245.190201 152835.015625 245.22464 59853.34375 252.158813 255539.078125 253.195374 86938.929688 254.174759 102732.0625 259.205811 146180.328125 266.174713 155655.171875 267.21051 194279.140625 280.189331 91517.695312 281.226257 54397.644531 282.206451 49599.921875 294.204681 94654.429688 297.256317 58978.914062 299.270782 90109.96875 306.205872 124209.84375 308.221436 111546.515625 319.241821 174657.34375 320.221283 123725.265625 323.272949 2046927.5 325.249908 51537.082031 331.039948 51124.8125 334.238159 83958.703125 337.250977 130338.8125 341.283508 1773719.25 341.320679 34309.179688 346.234589 46374.527344 366.27887 91117.96875 384.289642 407853.78125 412.28299 184042.40625 416.315613 2347625.75 416.361481 41237.769531 430.294891 535919.75 431.32666 115144.695312 441.310455 150856.40625 459.261078 80047.625 459.32132 1183362.0 487.315704 897229.75 505.325012 3733750.0 505.358459 2511083.75 506.322266 64808.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357756 PEPMASS=505.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1 INCHIAUX=NROLHITWWUMHHK-WIISPPPSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357756 SCANS=328 55.055 87179.164062 56.148338 146880.828125 56.151291 765178.0 60.626671 67260.773438 60.68008 61737.355469 62.202782 63664.515625 66.905647 64446.769531 67.05481 201007.515625 76.039993 1494279.5 79.054733 220592.28125 81.070473 752204.125 83.085892 259770.296875 85.065437 147195.03125 86.186241 62380.9375 90.055496 1056551.0 91.054428 167986.703125 91.817413 68017.007812 92.549362 401272.53125 92.555557 115088.304688 93.070351 686943.3125 95.086029 1084013.25 103.869133 68367.132812 105.070107 410888.59375 107.085747 1077803.25 109.101311 777846.6875 111.080803 143220.359375 115.589859 76809.390625 117.069633 73111.648438 119.085587 542677.9375 121.101357 1066458.875 123.080757 118902.523438 123.117043 279305.5625 125.096008 122946.53125 126.36232 74628.554688 127.876244 59182.824219 128.70549 82637.4375 130.797104 64255.511719 131.085358 411201.96875 133.100998 916461.875 135.11673 1457217.125 137.096359 115502.679688 138.091522 83130.757812 143.085709 183716.015625 145.101044 762182.5 147.116669 839520.125 149.095779 99634.921875 149.132339 1252713.375 151.111557 318090.71875 151.473907 86713.40625 151.56459 71552.171875 157.100769 192150.3125 158.081299 611842.875 159.116653 878809.875 161.132599 757197.625 162.086624 73113.085938 163.111404 423141.34375 163.147675 835437.625 165.126633 108413.0625 169.490463 80610.6875 171.117004 246195.328125 172.096725 317773.3125 173.132797 498404.5 175.147751 521608.71875 177.127319 1143434.375 177.162933 510253.9375 179.143341 135432.84375 185.132538 320429.625 187.147919 574257.375 188.999054 78069.28125 189.163452 638764.125 191.143158 429106.65625 199.148682 316545.375 201.163971 421939.125 203.179504 524854.875 205.159195 223901.296875 206.703476 83673.546875 212.128525 84713.21875 213.163071 674178.875 215.178635 389582.03125 217.159622 125793.429688 217.194855 352441.125 219.174469 135013.171875 226.143387 210755.15625 227.178635 557581.8125 229.194504 179675.78125 229.327301 80418.648438 231.173843 261635.390625 231.211029 151334.671875 240.159164 219287.078125 241.194748 518667.40625 243.209915 163206.15625 245.190521 239063.984375 252.158997 266950.5 253.193832 83011.195312 254.175186 119947.945312 259.206726 207348.171875 266.174194 132253.828125 267.210663 180902.453125 268.191437 150049.609375 280.188812 113665.273438 294.205322 130885.609375 306.206757 103805.8125 323.272614 2723591.25 334.239197 113873.523438 341.283447 2141010.25 356.966522 92150.882812 416.315369 2397199.5 459.35376 149817.5 473.000671 81948.28125 487.033386 78982.898438 505.362823 14829949.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357757 PEPMASS=505.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H48N2O5/c1-17(5-10-25(32)30-16-26(33)34)22-8-9-23-21-7-6-19-15-20(31-18(2)27(35)36)11-13-28(19,3)24(21)12-14-29(22,23)4/h17-24,31H,5-16H2,1-4H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18?,19-,20?,21+,22-,23+,24+,28+,29-/m1/s1 INCHIAUX=NROLHITWWUMHHK-WIISPPPSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357757 SCANS=329 52.592651 4891.93457 52.804821 2762.349609 55.055031 11921.269531 56.15522 7140.403809 57.070549 3841.511719 62.561039 3394.941406 65.890419 3616.27417 67.054909 27688.783203 69.070557 13139.836914 72.044884 8024.444336 74.092888 6395.98291 74.097076 133175.9375 76.035553 8029.073242 76.039948 209503.921875 76.141197 3159.151367 79.054848 19650.523438 80.239067 3338.096191 81.06562 3748.598633 81.070427 94001.53125 83.086121 31800.457031 84.044823 10145.120117 85.065338 95135.820312 87.05584 10451.375977 88.040024 5847.82666 91.054604 24696.126953 92.551689 18988.896484 93.065132 7266.162598 93.070358 73625.539062 95.08593 121020.4375 97.065323 3532.589355 97.101303 7613.402832 99.080521 3824.997559 100.075882 30311.744141 104.070229 9124.251953 105.070168 77795.273438 107.085716 137333.640625 107.093086 4179.726562 109.101379 101924.453125 111.080704 12781.514648 111.116508 8213.780273 112.039436 26847.888672 112.075821 99295.117188 114.055153 42567.40625 114.091431 94485.484375 114.098991 7400.811523 115.049942 18709.90625 115.467972 4278.443848 117.069679 18882.078125 119.085617 98689.5 121.101212 135810.9375 123.080368 10985.767578 123.11676 33371.945312 125.09581 12786.001953 128.106491 11042.130859 129.069778 5733.625488 130.065552 4632.503906 131.085388 66338.546875 133.060638 512378.0625 133.100952 112239.273438 135.116684 161726.4375 135.127457 4856.175293 137.095947 12613.216797 137.132294 10996.920898 138.649536 3696.129639 140.10704 6273.277832 142.122437 7635.328125 143.085129 22628.824219 145.100922 104931.726562 147.107391 2464.791504 147.116562 148799.4375 147.128342 7102.459473 148.368637 3608.968506 149.09613 9133.103516 149.132263 109538.0 151.111115 23577.886719 151.1483 6772.245605 153.127335 6713.759766 155.084885 5196.828125 156.138351 18808.193359 157.101044 38512.507812 158.082062 3858.232666 158.108459 4829.833008 159.103073 7232.223145 159.116516 154161.296875 161.132172 143594.21875 163.111679 13043.629883 163.147842 71365.085938 165.12709 13779.371094 169.10141 4133.601074 170.154678 4320.636719 171.116653 38511.882812 173.132065 87019.476562 175.147827 78802.664062 177.127304 53620.203125 177.163406 52038.609375 179.143311 7022.905273 179.716187 3746.493896 180.138016 10297.675781 182.153671 7260.431641 183.117493 8426.237305 184.169739 7475.151367 185.132019 50060.292969 187.147842 94438.117188 189.163437 72921.210938 191.142792 26798.742188 193.158554 5743.844238 194.154922 8546.922852 196.168335 5404.216797 197.131973 6316.250488 198.185303 7115.280762 199.147797 57311.371094 201.163559 89473.015625 203.142212 5937.828125 203.179062 45297.589844 205.158585 19556.429688 208.169495 5877.118164 210.184769 5830.259766 211.148056 7275.259766 213.163315 168567.375 213.184006 6974.785645 215.179214 106514.335938 217.15921 7325.770996 217.194046 33395.46875 219.173599 6498.476074 220.169449 4743.634277 222.186752 3756.525146 227.178986 123866.140625 229.158676 4986.369141 229.194641 70775.039062 231.173965 23125.873047 231.20961 8988.083008 233.190125 8158.861816 234.150391 5923.836914 234.18515 6462.03418 239.179276 10480.614258 241.194641 88471.804688 243.209503 28504.978516 245.18985 23136.099609 247.204117 5582.362305 250.977722 4642.371094 253.194794 32309.414062 255.210098 32000.259766 257.226227 16146.357422 259.204773 18084.851562 267.21051 31739.355469 269.225098 8525.663086 273.224213 5760.673828 274.216644 5604.01123 281.226807 17044.716797 285.220764 6884.504395 288.230103 7822.210449 295.24057 8551.513672 297.256714 48939.175781 299.272827 4794.539551 321.257996 11972.104492 323.272675 819139.0625 324.275421 7278.592773 335.271088 6767.470215 339.267334 18966.378906 341.283142 656057.125 355.298737 33452.984375 370.309662 277381.6875 373.309387 7005.940918 398.195587 5493.20166 398.304657 829830.0625 399.308533 9370.788086 402.337219 14416.392578 412.35614 6550.711426 430.328674 510934.25 455.327271 14319.005859 473.336731 83601.171875 505.400726 138322.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016357758 PEPMASS=590.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-30(34)35-16-4-5-26(33)29(41)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26H,4-18,33H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H3,34,35,37)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=XOMACAVZVDUSQN-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357758 SCANS=330 56.675892 32458.060547 60.056271 154011.859375 65.602928 266417.375 66.791801 26457.125 67.054916 29157.134766 67.23597 28486.080078 70.062119 45094.71875 70.065857 1171061.625 72.08152 408467.28125 76.039871 138292.453125 81.070518 101172.890625 92.549316 175571.046875 92.55555 54186.273438 93.070213 128527.367188 95.085983 158334.828125 97.076523 176394.09375 98.060226 90555.875 105.069687 47742.746094 107.085564 133508.75 109.101517 143292.765625 112.087227 504230.21875 113.071518 41685.703125 114.102798 1173225.875 114.10952 30175.746094 115.086769 38292.277344 116.070732 982410.6875 116.078827 49942.164062 117.470131 34459.660156 119.085327 104465.945312 121.101608 191581.125 123.080833 47604.566406 123.116837 64018.558594 130.097534 598273.9375 131.085602 37584.875 133.101059 137695.609375 135.117081 252283.84375 140.08139 56755.289062 145.100693 61727.347656 147.116699 118007.632812 149.132523 153823.984375 151.111847 59541.816406 158.081482 49175.539062 158.092255 1154213.875 159.117096 105228.171875 161.132248 80940.765625 163.111038 89071.039062 163.147934 100723.5625 173.132538 71704.640625 173.922958 35923.195312 175.119354 231083.125 177.127319 146283.453125 178.165665 37850.300781 185.132965 49576.347656 187.147583 43613.070312 189.163055 70580.578125 191.142715 58350.253906 199.147537 48041.246094 201.1642 45875.324219 203.178543 56841.570312 213.163132 48494.621094 215.179871 46567.035156 241.195267 52110.527344 268.392303 36296.058594 323.273102 140552.15625 341.284454 106046.1875 487.388336 266559.9375 531.379333 469408.6875 533.330688 37641.777344 546.436707 155199.078125 572.420532 73645.257812 590.427063 5032076.0 591.430176 151625.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016357759 PEPMASS=590.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-30(34)35-16-4-5-26(33)29(41)42)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26H,4-18,33H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H3,34,35,37)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=XOMACAVZVDUSQN-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357759 SCANS=331 58.055382 6694.874512 59.51334 7333.549805 60.05629 27683.748047 65.60289 51926.121094 67.054947 13498.384766 67.194267 9906.866211 68.165466 8116.131348 70.062103 10405.660156 70.065857 162805.203125 72.081451 67484.15625 76.039917 53650.933594 77.512291 7667.122559 79.815536 8532.347656 81.070267 24551.126953 81.836937 8440.936523 83.086166 9125.008789 85.064987 10281.889648 92.547783 16656.419922 92.554039 46817.464844 93.070381 26328.833984 95.085808 24541.818359 97.07653 24523.914062 98.060097 14013.223633 104.932518 9257.171875 105.070374 16605.048828 107.085747 37709.832031 109.101257 30135.962891 112.08712 29676.152344 114.102859 139705.8125 116.070709 148250.6875 119.085854 24685.910156 121.101471 43768.425781 123.116661 11500.121094 130.097458 141007.390625 133.101318 26824.845703 133.643341 9431.990234 135.11673 38634.488281 145.100525 19106.824219 147.116776 32169.511719 149.132492 28924.542969 158.080704 22450.486328 158.092392 168329.390625 159.116745 28522.679688 161.132462 19763.742188 163.111633 13737.908203 163.148407 25409.623047 173.132141 20287.962891 175.118805 11321.032227 175.14798 12901.344727 177.127731 32149.302734 187.148621 13121.462891 189.164474 16075.516602 213.163086 14297.379883 225.557327 10048.711914 323.27536 21824.558594 341.282806 15904.475586 345.630371 9514.84375 373.746002 9348.964844 415.736176 9790.979492 438.60553 12871.227539 469.268829 33650.425781 487.3927 43985.375 531.379272 98109.296875 544.304688 16002.119141 546.43219 17288.357422 547.05957 10469.772461 590.426941 920539.875 591.427917 31925.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016357760 PEPMASS=590.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-26(29(41)42)5-4-16-35-30(33)34)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H4,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=MEVTWIZZUDWBLQ-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357760 SCANS=332 56.675892 32458.060547 60.056271 154011.859375 65.602928 266417.375 66.791801 26457.125 67.054916 29157.134766 67.23597 28486.080078 70.062119 45094.71875 70.065857 1171061.625 72.08152 408467.28125 76.039871 138292.453125 81.070518 101172.890625 92.549316 175571.046875 92.55555 54186.273438 93.070213 128527.367188 95.085983 158334.828125 97.076523 176394.09375 98.060226 90555.875 105.069687 47742.746094 107.085564 133508.75 109.101517 143292.765625 112.087227 504230.21875 113.071518 41685.703125 114.102798 1173225.875 114.10952 30175.746094 115.086769 38292.277344 116.070732 982410.6875 116.078827 49942.164062 117.470131 34459.660156 119.085327 104465.945312 121.101608 191581.125 123.080833 47604.566406 123.116837 64018.558594 130.097534 598273.9375 131.085602 37584.875 133.101059 137695.609375 135.117081 252283.84375 140.08139 56755.289062 145.100693 61727.347656 147.116699 118007.632812 149.132523 153823.984375 151.111847 59541.816406 158.081482 49175.539062 158.092255 1154213.875 159.117096 105228.171875 161.132248 80940.765625 163.111038 89071.039062 163.147934 100723.5625 173.132538 71704.640625 173.922958 35923.195312 175.119354 231083.125 177.127319 146283.453125 178.165665 37850.300781 185.132965 49576.347656 187.147583 43613.070312 189.163055 70580.578125 191.142715 58350.253906 199.147537 48041.246094 201.1642 45875.324219 203.178543 56841.570312 213.163132 48494.621094 215.179871 46567.035156 241.195267 52110.527344 268.392303 36296.058594 323.273102 140552.15625 341.284454 106046.1875 487.388336 266559.9375 531.379333 469408.6875 533.330688 37641.777344 546.436707 155199.078125 572.420532 73645.257812 590.427063 5032076.0 591.430176 151625.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016357761 PEPMASS=590.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O5/c1-19(6-11-27(38)36-18-28(39)40)23-9-10-24-22-8-7-20-17-21(37-26(29(41)42)5-4-16-35-30(33)34)12-14-31(20,2)25(22)13-15-32(23,24)3/h19-26,37H,4-18H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)(H4,33,34,35)/t19-,20-,21?,22+,23-,24+,25+,26?,31+,32-/m1/s1 INCHIAUX=MEVTWIZZUDWBLQ-WBIOGNINSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357761 SCANS=333 58.055382 6694.874512 59.51334 7333.549805 60.05629 27683.748047 65.60289 51926.121094 67.054947 13498.384766 67.194267 9906.866211 68.165466 8116.131348 70.062103 10405.660156 70.065857 162805.203125 72.081451 67484.15625 76.039917 53650.933594 77.512291 7667.122559 79.815536 8532.347656 81.070267 24551.126953 81.836937 8440.936523 83.086166 9125.008789 85.064987 10281.889648 92.547783 16656.419922 92.554039 46817.464844 93.070381 26328.833984 95.085808 24541.818359 97.07653 24523.914062 98.060097 14013.223633 104.932518 9257.171875 105.070374 16605.048828 107.085747 37709.832031 109.101257 30135.962891 112.08712 29676.152344 114.102859 139705.8125 116.070709 148250.6875 119.085854 24685.910156 121.101471 43768.425781 123.116661 11500.121094 130.097458 141007.390625 133.101318 26824.845703 133.643341 9431.990234 135.11673 38634.488281 145.100525 19106.824219 147.116776 32169.511719 149.132492 28924.542969 158.080704 22450.486328 158.092392 168329.390625 159.116745 28522.679688 161.132462 19763.742188 163.111633 13737.908203 163.148407 25409.623047 173.132141 20287.962891 175.118805 11321.032227 175.14798 12901.344727 177.127731 32149.302734 187.148621 13121.462891 189.164474 16075.516602 213.163086 14297.379883 225.557327 10048.711914 323.27536 21824.558594 341.282806 15904.475586 345.630371 9514.84375 373.746002 9348.964844 415.736176 9790.979492 438.60553 12871.227539 469.268829 33650.425781 487.3927 43985.375 531.379272 98109.296875 544.304688 16002.119141 546.43219 17288.357422 547.05957 10469.772461 590.426941 920539.875 591.427917 31925.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016357762 PEPMASS=548.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=DQYUJXJXNBDIKF-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357762 SCANS=334 52.816608 2964.170654 55.055168 2786.455078 55.927311 17094.486328 60.585239 2672.433838 60.934368 4704.509766 67.054733 4592.964355 70.84523 2996.101807 72.045021 16872.529297 74.024208 5694.505859 74.097099 185604.921875 75.10025 2966.900146 76.039917 24914.919922 79.054733 6430.331055 81.07048 15496.893555 88.039627 10232.166016 91.05442 4250.839355 92.548912 11880.024414 92.555237 6769.026855 93.070122 10678.615234 95.086052 24352.955078 100.076073 64551.917969 100.690468 3172.067871 101.079201 4000.422607 105.069931 12677.356445 107.085838 23051.34375 108.088867 4681.597168 109.101158 11955.40332 116.034264 6264.279297 116.106941 6130.90918 117.101761 3797.901611 119.085808 15613.319336 120.08857 3477.876953 121.101196 25627.732422 122.104713 3311.624023 123.080208 5908.257812 123.116798 7727.783691 125.096169 3723.065918 129.1017 3688.20874 129.398087 2974.537842 130.065094 27547.466797 131.08548 8971.242188 132.102066 8470.050781 133.100845 20714.328125 134.044861 24845.818359 134.930099 2923.599365 135.047821 4514.07959 135.079865 4169.571777 135.116852 26501.4375 136.120407 4772.35791 142.122665 4931.443848 143.085144 6312.577148 145.101059 16045.667969 146.05954 6358.153809 147.116501 20182.199219 149.095749 3816.200928 149.132202 9427.712891 156.138031 39812.03125 157.100754 10850.282227 157.14122 12348.674805 158.08075 10799.588867 158.095932 11079.254883 159.116699 24968.861328 160.11937 4322.543457 161.095947 3861.607178 161.132141 15837.895508 163.111694 10248.702148 163.147568 5859.146484 169.100983 6143.734863 170.153198 3484.010742 171.116837 16385.714844 173.131973 10083.786133 174.054916 4946.924316 175.147797 10907.003906 176.113098 2740.769531 177.126953 19905.320312 178.130234 5297.973145 182.154068 5593.46875 183.116623 5595.655762 184.169693 5369.818359 185.132126 5695.629883 187.148315 8061.918457 189.127213 5866.505371 189.163086 7578.461914 190.759094 3126.993164 198.184692 3825.097656 199.112381 3109.405029 199.147308 7015.929688 202.086578 20042.320312 204.182373 3712.437744 205.159714 3923.927246 209.131683 4389.258789 210.183777 4429.449707 211.147995 5745.094727 213.162842 4909.961426 224.200974 7898.883301 225.203979 3017.217773 229.157181 3609.386963 238.214447 5621.931152 251.218826 3976.277832 252.230469 4323.998047 265.192902 5729.311035 267.210205 14175.095703 279.247894 4167.194336 285.220093 10645.717773 291.210571 7192.368164 295.204559 12148.296875 309.220398 15548.183594 319.205139 3778.746094 324.275635 9096.511719 327.229858 5276.89502 337.213623 3282.079834 340.225159 4721.367676 341.282196 3834.437744 342.286957 8428.393555 358.236847 10677.344727 360.251617 4093.880127 365.205597 4299.324219 384.248596 3416.596191 400.246429 6401.351074 400.318695 9804.005859 414.373016 40149.839844 415.375549 235331.09375 415.418274 3174.075439 415.434631 4332.807617 433.268097 4826.442383 475.278015 19284.685547 475.351135 34432.578125 503.347107 320200.84375 503.406738 3797.29834 503.426788 3906.020264 514.12738 4100.171875 548.338135 8117.596191 548.421387 76004.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016357763 PEPMASS=548.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=DQYUJXJXNBDIKF-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357763 SCANS=335 62.519299 2768.714355 65.087547 2566.674316 66.649658 2742.498291 74.096626 3410.246094 75.57708 2838.987549 76.039993 82859.554688 81.07029 11381.712891 83.086288 3616.739014 85.065392 16520.451172 87.055763 22578.751953 88.039726 4162.534668 91.054947 3224.407471 92.550079 14747.541016 93.070312 8462.089844 95.086021 17447.378906 105.070129 14546.541992 107.085838 20494.607422 109.101189 9728.93457 112.039307 3315.890625 112.07576 10396.893555 112.364403 2954.752197 114.055153 3366.113525 114.09153 22954.261719 115.042763 3865.67627 115.050468 58584.070312 119.085388 9696.375977 121.101257 14950.213867 123.116547 4138.686035 126.640137 2870.422119 130.064911 9281.828125 131.085175 11016.029297 133.060684 343235.4375 133.068817 4254.384277 133.100952 12580.505859 135.107697 3302.596191 135.116501 21161.716797 143.085754 3586.356445 145.060806 3347.222168 145.101562 14628.27832 146.060242 3066.771973 147.116531 20753.072266 149.132507 15689.985352 157.101059 7121.449219 158.096191 5322.731934 159.116531 14619.070312 161.132034 21675.628906 163.147736 6156.518066 168.139023 4010.824219 171.116333 5980.983398 173.132065 11268.581055 175.11113 3215.124023 175.14801 11254.511719 177.126862 5543.399414 177.163712 3232.935791 183.118301 3998.947021 185.132523 5868.114746 187.147827 13140.574219 187.327133 3253.917236 189.163315 11252.599609 190.081985 30954.644531 191.142319 3479.069824 199.147568 8702.262695 201.163681 12409.292969 202.085709 7953.950684 203.179428 6178.484375 213.163712 22996.634766 215.178406 15273.768555 216.663223 3438.759766 227.178207 14008.352539 229.194778 12702.145508 241.194519 11773.049805 253.195129 4073.810059 255.210327 3900.136475 267.211243 6100.60498 284.538086 3159.352051 293.607422 3504.974609 297.258087 5586.568359 323.272583 115300.5625 331.249176 3527.966309 341.282959 83199.757812 370.309998 41985.320312 398.304535 106255.703125 398.345642 2395.934326 398.461182 3024.433594 415.376709 4625.513672 416.315155 97902.609375 455.325531 10688.476562 473.293884 15340.612305 512.347229 7822.861328 530.364441 5890.388184 548.324402 15692.637695 548.399475 11716.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016357764 PEPMASS=548.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O6/c1-17(4-9-26(35)32-16-27(36)37)21-7-8-22-20-6-5-18-14-19(33-24(28(38)39)15-25(31)34)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,33H,4-16H2,1-3H3,(H2,31,34)(H,32,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=DQYUJXJXNBDIKF-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357764 SCANS=336 55.054932 22944.519531 60.926708 17610.966797 60.9296 55046.332031 60.933411 9459.360352 61.167068 10794.078125 67.054581 34867.867188 68.393257 9348.291016 69.070381 12744.769531 70.065453 48266.925781 74.024353 65885.007812 74.423492 10018.225586 76.039993 201011.796875 79.054527 27751.726562 81.070473 116594.65625 83.085739 36211.652344 84.875671 10657.191406 85.064972 15025.702148 87.055817 240046.5625 88.039871 72804.117188 91.054314 32565.900391 92.550949 82044.398438 93.070374 116579.195312 95.08596 160885.0 97.064774 13420.790039 97.101303 16019.708984 102.054733 19906.220703 105.070183 75739.109375 107.085808 145369.90625 109.101532 114328.492188 111.080406 16625.097656 112.075447 17897.203125 114.054398 12345.6875 115.086678 12373.007812 115.209152 12408.285156 116.034241 111398.789062 116.070847 75717.742188 119.085587 82599.96875 119.199806 14690.307617 121.101311 140884.390625 123.080276 23385.835938 123.116081 39256.84375 123.87986 11728.226562 125.095993 11867.511719 130.667892 11087.973633 131.085114 38588.394531 133.060699 1172562.0 133.100922 128802.671875 134.044891 115916.617188 135.116806 212424.015625 137.095978 14577.591797 139.806686 13142.893555 143.084869 20168.541016 145.101212 100394.695312 147.10759 10618.827148 147.116669 132813.09375 149.095367 23549.990234 149.132263 160921.75 151.111221 36305.523438 157.100266 39182.71875 158.080826 88034.085938 159.116699 155671.375 161.132141 94305.984375 163.111633 59872.117188 163.147644 95644.539062 165.126785 20161.484375 171.115631 31708.839844 172.096054 24259.576172 173.132217 65428.09375 175.148132 88451.945312 177.127029 135550.65625 177.162857 51699.226562 179.14296 17712.228516 185.13147 48959.667969 187.147964 75907.148438 189.127548 18360.865234 189.163727 68101.882812 191.141983 56158.160156 199.148148 21276.953125 201.163681 58797.4375 203.178192 49366.890625 205.15715 24931.636719 213.164185 76658.898438 215.178497 50656.226562 217.157074 15938.102539 217.193726 42115.585938 219.17421 21351.244141 226.143372 20470.75 227.179993 56150.78125 229.193451 32241.341797 231.172394 27573.929688 231.209641 16635.751953 240.15831 22506.388672 241.193436 51858.214844 243.21048 28038.767578 252.157318 41318.984375 259.203369 19090.769531 267.209259 12595.298828 280.188538 24590.414062 320.220581 15461.640625 323.273376 268811.96875 339.752869 11823.305664 341.28363 208241.140625 416.314697 244600.59375 489.328369 39535.84375 530.388794 14964.313477 548.365662 909163.25 549.356262 188247.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016357765 PEPMASS=549.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=RALURFYWGPOMLB-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357765 SCANS=337 55.054901 38313.933594 61.036308 21549.357422 61.039001 57514.820312 63.754551 16265.001953 67.054672 70870.671875 69.070473 42768.636719 74.024353 139842.125 76.03997 443269.75 76.256798 17070.642578 79.054657 53699.617188 81.066132 19171.630859 81.070503 227686.4375 83.085747 52085.144531 85.06501 46170.328125 87.05545 79827.265625 88.039841 281341.875 91.054459 38204.804688 92.55159 115344.242188 93.070374 200833.578125 95.080544 26337.271484 95.085938 333516.46875 97.065018 27439.617188 97.10157 22090.546875 105.07016 168261.65625 107.079292 20668.208984 107.085854 335945.71875 109.064972 27160.755859 109.101372 214527.25 111.080498 29354.46875 112.076263 21906.75 116.0345 251117.0625 116.070343 27162.517578 119.085693 163501.328125 121.101196 307929.78125 122.104492 23183.873047 123.080109 37028.980469 123.116829 98094.710938 125.095642 22507.552734 131.085495 102024.359375 133.050903 18568.154297 133.060699 323727.625 133.101074 268687.15625 134.034393 34490.019531 134.044693 880545.0 134.06395 45655.890625 135.116699 477051.5625 136.118637 25991.322266 137.09549 34143.894531 137.131561 18947.091797 143.085724 39967.871094 145.100937 186040.546875 147.116684 239724.859375 149.095642 34419.730469 149.121216 30807.390625 149.132263 362288.375 150.135544 22936.554688 151.111694 111540.484375 157.100677 69776.046875 158.080765 174728.796875 159.116562 285509.9375 161.132263 243539.6875 163.112 124849.1875 163.147842 254402.609375 165.126846 58747.402344 171.116592 88877.1875 172.096237 73358.703125 173.132645 114506.171875 175.109772 24664.71875 175.147903 115022.265625 177.127121 373671.96875 177.162994 105150.414062 179.142197 58130.464844 185.131668 59008.347656 186.112198 26927.984375 187.147812 165298.734375 189.125427 22061.558594 189.163681 150310.203125 190.168137 19857.291016 191.142639 135522.4375 193.157715 33768.0 199.147247 84753.460938 201.163605 106672.117188 203.179245 135045.203125 205.157776 48054.757812 212.127548 31163.367188 213.16362 182517.46875 215.17952 95765.640625 217.158463 39827.539062 217.194229 89862.734375 219.173752 40816.503906 226.143112 61572.359375 227.17923 177769.328125 229.194122 71321.265625 231.173294 74667.757812 231.2108 29985.359375 233.189743 23764.744141 238.142654 65719.34375 239.177887 25871.382812 240.158203 81342.367188 241.194351 108707.867188 243.209274 43950.019531 245.189392 63219.871094 245.225479 22632.111328 252.15921 87010.84375 254.173859 36820.46875 259.204895 50291.792969 266.175079 86924.3125 267.209961 35719.863281 268.190216 25551.845703 280.189758 56190.125 281.226562 28009.28125 294.205292 43329.78125 301.06311 24332.544922 306.204803 41279.640625 320.220917 42009.992188 321.252869 22862.189453 323.235382 42229.621094 323.272491 702279.9375 324.276093 68035.8125 334.235016 41803.355469 341.283173 720028.375 342.286499 57878.621094 416.315277 840131.5625 417.315857 44568.714844 507.698761 20941.916016 525.359802 22723.396484 549.35321 1412809.375 550.353455 74966.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016357766 PEPMASS=549.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=RALURFYWGPOMLB-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357766 SCANS=338 55.97868 2083.334961 56.560379 2371.92334 57.070831 2235.379639 72.044777 2661.428711 72.081306 11572.166992 74.096786 5197.474609 76.040062 21441.744141 77.193291 2796.525635 81.070396 6827.969727 85.065086 2742.258057 91.054398 3004.780762 91.333168 2432.747314 92.553596 10876.786133 93.070168 6701.092285 95.085892 12098.995117 100.823402 2359.500977 105.069923 7011.702637 107.085747 12494.981445 109.101357 8354.37207 116.071037 18834.162109 118.086433 20882.900391 119.085869 8558.073242 121.101013 12758.005859 123.116966 4349.94873 128.107224 4968.153809 130.065155 18009.308594 131.068207 4135.746582 131.085327 8695.098633 133.100967 10416.051758 135.116394 8305.004883 137.05925 6234.789551 143.085281 4232.995117 145.100693 10029.602539 146.059982 28310.447266 147.116928 10075.039062 149.132431 6801.869141 157.100876 9062.49707 158.080811 6156.342285 158.095703 4587.85791 159.116592 12734.663086 161.132141 7924.190918 163.148407 4727.956543 169.100647 4481.178223 171.116501 7682.478027 173.132324 6893.303711 175.148193 3694.397461 177.127457 7090.34668 183.116043 6558.92627 185.132172 3665.177734 187.148315 4092.929688 189.317642 2908.446777 199.147522 4549.463379 202.085983 9476.240234 203.180069 3940.230957 209.132172 5773.329102 211.147583 4387.812988 213.163132 7529.666504 215.177765 3957.276611 227.144287 5120.054688 227.179001 4485.51123 229.194321 4201.437012 255.136719 3684.252441 270.108185 3358.811035 308.974731 3147.835693 347.236206 5199.603516 365.24588 11242.957031 372.325806 3133.631836 375.230042 7892.613281 384.326477 4119.221191 393.241669 8458.310547 410.304565 3392.847656 411.199066 4682.114746 411.251923 53385.03125 414.374023 4098.596191 440.278534 4735.956543 441.35199 4651.301758 442.333923 4689.07959 457.294037 32138.617188 468.273895 9049.875977 485.336426 5288.240234 486.281982 46550.9375 488.334625 18937.386719 489.360535 3888.107666 514.315186 5068.525391 531.383545 19687.0625 532.326538 5766.649414 549.365479 9412.009766 550.356262 6596.335938 574.690735 3171.25293 END IONS BEGIN IONS TITLE=CCMSLIB00016357767 PEPMASS=549.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=RALURFYWGPOMLB-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357767 SCANS=339 50.807442 5730.592773 51.728512 4064.047852 52.140221 4032.109131 61.03603 9708.681641 61.039051 23674.28125 67.054832 14116.859375 68.602386 4128.58252 69.070557 6984.962402 70.932159 4773.016602 74.024017 21013.75 76.040047 96479.0 78.372414 4579.883789 79.054733 15357.237305 81.07045 63265.980469 83.085968 16224.126953 85.065117 10997.765625 88.039902 28889.400391 91.054413 12136.645508 92.553436 24411.273438 93.07045 62294.339844 95.086067 77808.492188 97.064873 10696.384766 105.070137 39860.460938 107.085892 84811.203125 109.101486 60683.949219 112.075813 11215.354492 116.034332 24738.681641 119.085732 47700.753906 120.06588 5998.936035 121.101257 83671.28125 122.059776 6512.317871 123.079437 8025.855469 123.116837 22183.423828 124.220703 4776.628418 125.034554 10293.650391 125.09639 10183.743164 130.065094 10840.0 131.08548 36766.910156 133.10112 69252.5625 134.034286 6716.872559 134.044754 139087.5625 134.081223 14030.020508 135.116699 104202.921875 137.13269 11592.154297 143.085663 19187.734375 145.101013 52063.03125 147.116562 70525.4375 149.096436 14636.149414 149.132339 87975.664062 151.111694 23713.267578 153.806839 5479.128418 155.084259 5455.504395 157.100555 13511.444336 158.081268 43125.234375 159.116852 83830.578125 161.132187 64143.75 163.112366 29194.900391 163.147964 56048.015625 165.127731 10020.044922 171.11644 24704.523438 172.075195 7661.519043 172.096756 12134.441406 173.132355 45046.867188 175.148102 43021.570312 177.065414 27931.607422 177.127289 72967.226562 177.163467 24084.650391 179.143372 9767.323242 180.065125 7144.893066 185.132141 17591.513672 186.112564 5772.95752 187.148102 37976.296875 189.163437 37003.636719 191.142471 22260.335938 199.147766 21835.875 201.164078 27896.867188 202.085907 10961.321289 203.143173 8321.255859 203.178635 28397.166016 205.158371 13948.87793 212.128342 9141.958008 213.163345 47709.066406 215.178696 26298.041016 217.158844 9957.561523 217.194962 20500.775391 219.17366 6386.901367 223.070969 31192.84375 226.144165 14798.796875 227.17897 33737.625 229.195251 8420.231445 231.174149 16742.673828 231.212219 7566.281738 238.143188 12350.938477 240.159225 17523.830078 241.195099 33947.976562 243.211395 9721.619141 245.190201 12549.05957 252.158905 22579.652344 254.174927 11979.592773 259.20575 14603.833008 266.174377 10539.850586 267.210388 12617.644531 269.218903 5996.807617 285.221588 10036.484375 299.274872 8757.529297 306.20575 7606.227539 320.221619 8743.652344 323.273132 128014.25 341.283356 118364.429688 360.252533 6264.008301 388.244904 6226.022461 393.251801 6594.561035 398.30304 7673.293457 400.241791 7366.313965 411.263641 19510.160156 416.315033 160566.984375 416.368347 11565.231445 417.32016 6865.956055 439.256592 32290.800781 457.268372 102198.828125 474.319031 11520.272461 486.294983 24115.351562 499.078186 6080.928223 514.289001 16081.845703 529.026978 5968.717773 532.301636 53365.476562 549.352112 496990.375 550.3479 7743.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016357768 PEPMASS=549.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O7/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32-24(28(38)39)15-26(34)35)10-12-29(18,2)23(20)11-13-30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)(H,38,39)/t17-,18-,19?,20+,21-,22+,23+,24?,29+,30-/m1/s1 INCHIAUX=RALURFYWGPOMLB-FVBFBSIOSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357768 SCANS=340 51.15004 2497.793701 52.522812 2716.095215 55.055038 3667.14917 56.050282 8512.957031 60.045471 2858.023682 60.359051 2472.770508 61.03632 3765.287842 61.039131 10078.348633 61.04525 23761.9375 61.667801 3705.769531 67.054863 7646.740723 68.094772 3250.143066 70.062187 5300.73291 70.065857 116104.671875 71.068947 15379.175781 74.060707 37323.507812 76.039963 44388.039062 78.077744 2866.128418 79.05468 6044.71582 81.070457 25874.671875 81.074562 5398.667969 82.073822 4285.137695 83.085991 9647.573242 85.065208 4256.277344 91.054527 9688.216797 92.552521 23185.388672 93.070229 21868.574219 94.073708 3873.922852 95.086067 40541.167969 96.089409 5277.930176 97.065308 4065.510986 102.055168 41756.902344 105.069969 21196.908203 107.085747 40254.410156 108.089256 5917.083496 109.064819 4051.3479 109.101387 25126.916016 110.104347 5628.083984 112.076103 4081.488037 115.086739 54162.375 116.07077 152187.203125 116.089752 11275.253906 117.074478 24213.429688 119.085701 23294.626953 120.06559 119261.320312 120.089073 4742.844238 121.064873 4586.005371 121.101173 29807.386719 122.104523 6361.103027 123.08033 9288.136719 123.116837 12717.734375 125.095978 7624.322754 131.085327 16567.228516 132.088364 4281.507324 133.101181 25017.357422 135.080002 11224.584961 135.116791 34870.917969 136.120239 7796.648438 136.552612 3671.551025 137.095978 4150.577148 143.085403 10970.037109 145.101318 30096.443359 146.10463 5573.09082 147.116669 34035.941406 148.119598 7263.476562 149.095917 6186.037598 149.132385 29529.804688 150.135513 10059.205078 151.111679 8533.495117 157.100769 14236.226562 158.08139 16173.826172 158.092392 4265.838379 159.116577 39052.800781 160.1194 6969.680664 161.13208 26162.220703 162.134933 4756.910645 162.639496 3549.234375 163.111252 12638.642578 163.147858 18314.294922 164.115417 4019.727295 164.151703 6138.645508 165.12738 4510.549805 169.1008 6804.039551 171.116394 12165.755859 173.131973 8348.070312 175.111786 9525.601562 175.148026 10507.020508 177.12735 21539.923828 177.163269 3979.954102 178.13031 13370.450195 183.116516 5869.824707 185.132553 15756.422852 187.112579 5884.283203 187.147141 17623.888672 189.163345 10200.240234 190.166275 4531.656738 191.142288 6635.072754 197.132095 7120.73291 199.147644 15487.902344 201.126846 4115.081543 201.163254 12269.719727 202.165939 5014.968262 203.144333 3742.484863 203.178635 6736.277832 205.119858 3830.828369 209.132233 13113.250977 211.147675 4361.689453 213.163788 16373.935547 214.16568 8141.875977 215.143814 3626.403076 215.178955 20358.695312 217.157578 6637.487793 218.198837 3849.732178 225.164291 3973.74292 227.143021 20298.824219 227.178818 8658.543945 228.181091 5211.631348 231.174072 4848.071289 241.157272 6902.657715 241.193115 4418.844238 245.153336 12576.505859 252.15773 4662.313477 255.173553 4220.659668 282.780212 3915.453613 299.237152 3937.476318 309.222382 5580.465332 309.256226 26180.453125 319.241272 14828.217773 323.271637 6646.782715 324.27594 17703.835938 324.449463 3726.290039 327.265045 5115.88623 337.251495 41163.308594 342.287628 21254.296875 355.26297 47808.226562 412.283295 13326.392578 416.315613 8373.587891 417.318939 20710.113281 430.29361 18974.8125 434.34433 3955.911133 474.32196 19392.683594 531.327393 3798.79834 531.403381 31400.634766 532.382385 37184.230469 549.40741 426672.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016357769 PEPMASS=562.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O6/c1-18(4-11-27(36)33-17-28(37)38)22-7-8-23-21-6-5-19-16-20(34-25(29(39)40)9-10-26(32)35)12-14-30(19,2)24(21)13-15-31(22,23)3/h18-25,34H,4-17H2,1-3H3,(H2,32,35)(H,33,36)(H,37,38)(H,39,40)/t18-,19-,20?,21+,22-,23+,24+,25?,30+,31-/m1/s1 INCHIAUX=WLVPQJQSXGHJGT-XZDNVUIVSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357769 SCANS=341 50.489059 7082.235352 55.034431 8470.139648 62.48698 61134.035156 67.054787 23954.925781 67.656418 8788.149414 69.070267 8617.800781 76.039963 76060.671875 79.05468 22584.169922 81.07048 74290.75 83.086014 24808.470703 84.044983 233706.84375 84.081146 29040.949219 91.05423 15773.762695 92.548973 31801.699219 92.555206 19784.681641 93.070343 50767.5625 95.085991 96592.9375 95.269577 7604.691895 101.070938 40162.59375 102.055054 25716.464844 105.070053 45988.722656 107.085823 97180.210938 109.10144 61193.730469 111.079514 12256.138672 119.086021 49120.175781 121.101341 71202.257812 123.080063 9465.266602 123.116432 21300.791016 124.233742 8017.541016 130.049805 822592.0 130.057907 7464.708496 130.063965 14368.683594 130.086029 38238.164062 130.188858 9635.320312 131.085205 31089.753906 133.100998 51755.5 135.07991 11998.482422 135.116592 95652.570312 137.095078 10466.728516 143.0858 10253.115234 145.100616 35181.167969 147.076233 473175.46875 147.116486 66782.289062 148.059723 29140.080078 149.132462 89102.03125 151.111404 23902.769531 151.955292 9018.013672 157.100616 23208.072266 158.081314 41630.339844 159.116776 69450.085938 161.13176 47971.976562 163.111069 22199.777344 163.147522 42055.390625 165.128204 11607.849609 171.116241 23459.234375 172.09613 11842.977539 173.131943 31097.566406 175.147461 25550.982422 177.127121 73861.296875 177.163086 33118.851562 185.131973 13366.577148 187.147522 24521.490234 189.163635 40126.609375 191.142181 28414.789062 192.568771 9739.444336 199.147644 25019.0 201.163513 26366.320312 203.178894 28776.880859 213.162704 43516.089844 215.179901 22648.269531 217.194336 13909.163086 227.17865 32195.335938 231.172638 14712.854492 241.193771 25461.181641 245.190735 11565.101562 252.159088 15484.920898 254.173248 13640.128906 287.911804 8638.883789 323.273071 88119.867188 341.283905 80118.757812 416.315552 48951.078125 418.682465 9563.758789 467.044403 9835.064453 511.824432 9551.969727 562.382996 1089388.375 563.372559 34631.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016357770 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357770 SCANS=342 51.530701 55859.582031 54.591572 139726.5 54.593979 396161.40625 66.009804 66562.882812 67.054741 141606.390625 69.508957 78333.492188 74.757172 69336.414062 76.036201 127003.648438 76.03997 1404488.0 79.054832 130371.015625 81.070518 532436.0625 83.085999 188568.0 91.054337 87240.59375 92.549553 507343.71875 93.070137 485923.71875 95.086067 655921.6875 101.175529 75797.640625 105.07019 255877.6875 107.085876 733026.4375 109.101486 659688.125 116.02887 89113.617188 119.085381 347708.84375 121.101303 880317.625 123.116592 138694.015625 131.085312 267534.625 133.101181 631571.9375 135.116806 1014670.375 145.101044 497442.375 147.116714 639824.625 149.095642 158066.96875 149.132217 875615.75 151.111313 199843.703125 152.10788 77028.367188 154.802612 73802.664062 157.100845 239394.859375 158.080734 478965.1875 159.116776 767622.0625 161.131943 602990.125 163.111252 285858.65625 163.147751 543443.5625 165.126404 93999.976562 171.116333 138623.125 172.096207 98844.070312 173.131668 428736.125 175.148438 430508.78125 177.127258 780028.8125 177.162949 258521.140625 177.381454 84377.945312 179.141907 82035.257812 185.130554 138943.375 187.148376 436379.0 189.163864 451666.40625 191.14325 270307.71875 199.148056 263489.6875 201.163467 339307.5 203.179443 259272.1875 205.158173 165575.671875 213.163284 663617.9375 215.179276 270076.40625 217.19545 230238.078125 219.173401 105243.34375 227.179932 325917.40625 229.195007 111348.0 231.173889 148494.34375 238.143539 157612.296875 241.194077 371156.84375 243.211945 142875.265625 245.189346 140376.859375 252.158661 175262.578125 285.927917 108131.210938 306.207916 88050.054688 323.272736 2011140.625 341.283569 1406524.0 372.325592 100209.375 416.315002 1809192.625 491.34668 7258050.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357771 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357771 SCANS=343 51.142311 2558.625977 54.59417 2858.635742 54.59893 9996.675781 54.860111 2348.491699 55.054981 8466.046875 67.055031 19985.859375 69.070663 9283.398438 74.096863 7430.861816 76.039978 101538.3125 79.054733 15242.584961 80.424591 3873.639893 81.07045 63885.339844 82.073792 7148.574219 83.086052 8437.391602 85.065369 62592.585938 86.096962 67777.15625 87.055801 5711.132324 87.100121 16438.789062 88.039742 4021.4646 91.054649 21438.439453 92.547882 6920.504883 92.554237 10437.666992 93.070343 52001.613281 94.073677 4453.405762 95.080437 4825.21582 95.085953 73137.132812 96.089233 8949.250977 97.101257 4498.92334 100.075958 3899.392822 104.348541 3498.428223 105.070351 42375.261719 107.085762 77129.9375 108.089043 6539.768555 109.101479 68553.140625 110.104736 9083.801758 111.080383 6474.211914 112.039146 4787.415527 112.076263 15653.311523 114.054993 6904.056641 114.091583 62445.457031 115.050461 9663.071289 117.070107 7938.405762 119.085663 49596.871094 121.10125 82523.554688 122.105026 7104.47998 123.080223 7510.799805 123.116768 22291.330078 125.096497 4808.822266 128.106613 5357.512695 131.085403 26089.078125 132.10173 70416.21875 132.111572 4038.963623 133.060699 220293.640625 133.100647 62440.691406 134.104782 5972.733887 135.080215 4194.652344 135.106308 3406.872559 135.11676 129286.015625 136.120056 15473.023438 137.095688 4670.758789 137.132202 7749.1875 143.085144 9436.611328 143.932236 3472.860107 145.100952 48333.382812 147.116608 96854.984375 147.128372 4214.315918 148.119995 5352.220703 149.09613 5010.574707 149.132416 64722.519531 150.135895 14933.236328 151.111298 10908.780273 157.101654 18559.150391 159.116638 70187.882812 161.132309 99298.429688 162.136154 4087.381348 163.111679 4302.076172 163.147858 40952.851562 164.151428 11055.197266 165.127274 5734.603027 171.116043 20409.603516 173.132523 37854.636719 175.147873 36457.363281 177.127045 19257.173828 177.163773 12282.30957 179.14389 5286.114746 181.122223 7060.799805 182.153992 4302.128906 183.116516 4659.191895 185.132141 18069.751953 187.147934 37102.925781 188.151764 3992.185547 189.16362 40513.777344 190.16655 5773.70459 191.142792 12195.208984 191.179855 5056.194824 195.137711 11863.432617 196.14061 10042.429688 197.132935 4276.804688 199.148041 28075.632812 201.163345 41832.585938 203.179199 25709.539062 205.15831 8819.259766 210.856873 3204.41333 211.147446 4691.69043 213.163452 71859.953125 215.179031 45551.25 217.159027 6938.686035 217.194244 9308.161133 219.174286 5506.723633 220.169998 4100.729492 227.179031 35840.21875 229.194763 26805.244141 231.174789 15396.493164 234.185333 4104.100586 236.173203 3409.628174 239.17926 6486.644531 241.194794 26872.884766 241.567886 3668.79248 243.20961 7244.25 245.189865 11771.373047 247.203537 4372.883301 249.18399 4842.15625 250.184296 4217.110352 253.194275 7340.995117 255.209869 9094.185547 257.226562 3953.960693 259.205475 5445.586426 263.200317 4438.61377 264.202942 4168.498535 267.210144 10375.736328 273.221527 4047.210449 274.214081 4580.888672 281.225006 4076.17041 297.256104 7924.741699 302.569275 3715.893799 321.257385 5574.674805 323.272888 213472.890625 324.276276 3845.73999 326.743469 3778.780762 330.455505 3648.827637 339.267212 13747.923828 341.283386 319280.1875 359.294312 45287.765625 360.296265 27570.724609 370.263672 7262.714844 370.309814 113673.476562 388.321075 19629.472656 398.305267 92787.671875 414.296417 4048.840576 416.315521 400429.34375 416.374634 19410.705078 432.310791 6190.467773 445.343292 5386.668945 455.327118 6057.625488 473.34079 17690.822266 491.396027 178479.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357772 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357772 SCANS=344 54.593781 255277.875 55.009911 72824.59375 55.055031 85293.03125 67.054657 167980.0 70.065422 187969.703125 76.039963 1788753.25 79.054359 150095.65625 81.070473 644188.6875 83.085609 158307.453125 85.065002 130714.757812 91.05455 108997.65625 92.5476 155766.390625 92.553886 531453.5 93.070137 414967.84375 95.08593 964879.5 105.069641 360548.25 107.0858 672700.4375 109.101311 671171.0 111.080276 125295.3125 116.070221 216874.34375 119.085007 308950.625 121.093361 89618.5625 121.101173 1005909.625 123.080223 105913.015625 123.116951 176175.9375 131.085403 157995.453125 133.101349 659157.0 135.107651 92464.992188 135.116745 1177825.375 143.084366 103349.460938 145.100525 358510.96875 147.116394 577349.625 149.095093 91395.023438 149.132263 976045.8125 151.110672 336722.09375 157.100098 127031.039062 158.081223 507656.03125 159.116577 596280.1875 161.132217 486650.6875 163.110992 174552.8125 163.148163 744481.0625 165.12648 100468.835938 171.115921 177210.578125 172.096191 139049.1875 173.131439 345746.40625 175.146835 354404.6875 177.126938 840189.25 177.16246 217303.96875 185.130936 136964.421875 187.148438 466116.90625 187.16188 92129.359375 189.162338 364726.34375 191.14183 275064.875 199.147293 198126.671875 201.162582 337602.1875 203.177902 359212.3125 205.157974 195930.15625 213.164261 493070.84375 215.177887 304520.53125 217.193176 291656.34375 219.174026 85701.484375 226.143082 137619.984375 227.177994 352268.34375 229.194931 107365.46875 231.172974 199939.890625 231.208664 129194.40625 238.141739 122360.898438 240.157242 288515.625 241.193481 388133.375 252.157562 266458.9375 253.193985 108159.960938 254.173172 208951.265625 266.173553 246459.296875 278.173706 107504.320312 280.188171 165415.53125 299.272003 120109.914062 308.216797 109337.335938 323.272888 2361973.0 341.283417 2251131.5 416.315094 3341488.75 473.370758 133539.484375 474.352783 189860.390625 480.46167 114272.914062 491.343048 4147757.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357773 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357773 SCANS=345 52.592548 13455.914062 53.18821 15616.616211 53.981331 13136.171875 55.054691 15730.926758 63.341789 17117.046875 66.824242 15045.955078 67.055008 85125.4375 69.070236 38365.421875 76.039932 704024.3125 79.054298 66546.226562 79.058357 15913.24707 79.40358 15997.571289 81.07045 279509.6875 83.085747 74987.992188 84.04451 16873.152344 85.065376 360834.28125 87.055321 58636.28125 88.039177 26792.335938 91.054367 68793.085938 91.205544 15330.753906 92.552773 140752.21875 93.070374 221981.40625 95.080612 27540.970703 95.085953 360463.21875 97.101593 41085.535156 105.070213 269354.59375 107.079247 28586.316406 107.085709 407287.5625 109.101387 280970.40625 111.080162 37144.589844 112.038948 56675.160156 112.075958 216621.8125 113.095993 30849.835938 114.055382 92019.6875 114.09153 381184.65625 115.050247 97081.515625 117.069862 42888.695312 119.085663 245595.46875 121.101173 350254.90625 123.080162 27250.513672 123.116837 105170.929688 125.096008 18464.265625 131.085266 193883.59375 133.060684 1793704.25 133.101059 311310.21875 135.116714 484061.5 137.095886 33902.097656 137.131882 31050.152344 143.085007 72766.226562 145.091125 17848.648438 145.101089 291957.875 147.105881 31388.794922 147.116699 458759.8125 149.132324 335748.9375 151.111298 62157.105469 156.136932 19633.232422 157.101212 127102.640625 159.116638 433136.21875 161.132278 491679.21875 163.111526 37623.589844 163.147797 181597.15625 165.12648 47462.660156 166.591522 16345.064453 171.116608 124145.914062 173.132034 244879.03125 175.135056 24323.927734 175.147903 229732.640625 177.127731 111223.539062 177.163727 97143.265625 179.142319 21484.914062 183.115768 22361.552734 185.131836 156564.9375 187.147751 320091.34375 189.163742 160516.3125 191.143463 82899.164062 191.179565 20073.439453 193.15799 21114.951172 197.131348 20771.166016 199.147888 204507.65625 201.163254 313173.78125 203.179352 85868.796875 205.158081 57416.082031 206.154602 22041.416016 208.167435 23133.417969 211.148712 28500.705078 213.144241 39683.859375 213.163452 540972.4375 215.179077 389147.5625 217.158508 30936.210938 217.194626 77563.875 219.173157 47114.234375 225.162018 20302.265625 227.179306 324749.4375 229.194946 209411.078125 231.17337 58595.851562 233.190659 30081.222656 239.178223 52276.105469 241.194595 281765.84375 243.210281 72880.757812 245.188797 48769.769531 253.194138 85107.84375 255.209839 68855.484375 257.225739 30189.650391 259.204254 42967.570312 267.210449 122942.78125 269.225098 23112.839844 274.215851 18908.644531 281.2276 36161.515625 285.222931 21423.785156 295.241821 43838.910156 297.257202 140887.84375 321.25412 28936.664062 323.272675 2498647.5 339.267944 68060.210938 341.283173 2109333.25 370.309845 1006078.75 370.347687 14723.772461 388.320221 43136.628906 398.304749 3411549.0 399.307068 55125.503906 414.371735 23553.103516 416.315338 2533532.5 416.364807 62788.585938 417.319641 35529.117188 455.326385 33916.050781 473.337433 289065.59375 491.346222 32252.064453 END IONS BEGIN IONS TITLE=CCMSLIB00016357774 PEPMASS=513.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357774 SCANS=346 52.46114 2221.488281 54.959 2302.43457 57.03336 5346.396973 57.03643 44752.824219 65.704224 2740.709961 75.80397 2760.932373 76.039757 10645.352539 92.553017 15338.961914 98.021393 12319.151367 105.070084 3352.708008 123.117737 2844.130615 124.754509 2509.692139 127.751663 2555.160889 135.11795 3065.295654 135.215836 2827.681152 155.042542 7076.935547 158.059448 3507.323486 177.125443 2978.891357 281.73111 3137.702881 450.275177 6111.289551 456.306976 9223.680664 472.300568 7941.973633 495.316925 11609.897461 513.328979 839757.4375 513.487854 5762.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016357775 PEPMASS=513.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357775 SCANS=347 57.033401 6048.129395 57.036449 64519.839844 57.538799 3272.922607 71.922493 3133.150879 84.267982 3036.900879 92.549667 15352.353516 98.021683 22222.425781 101.600563 3203.747559 102.94957 2609.371582 111.961212 2804.330811 117.921494 2762.687988 128.329559 4115.912598 155.04248 15599.415039 184.018265 3312.944824 218.884644 3326.936035 279.005798 3661.877441 326.477264 3346.164062 345.076874 3174.400146 380.292419 5361.183594 438.29541 21922.183594 456.307587 11543.181641 495.319946 38420.582031 513.124207 4620.338379 513.329163 1219427.75 513.485962 9171.40332 514.332886 10690.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016357776 PEPMASS=508.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357776 SCANS=348 51.35363 3217.976807 52.592461 12027.486328 55.054729 5666.27832 56.482121 8683.767578 67.054337 14658.448242 67.057579 3186.658691 69.070267 7833.476074 76.039948 103213.789062 79.054749 19448.330078 81.070473 65069.464844 83.085426 18909.183594 84.044243 6574.384277 85.065369 71013.3125 87.055061 11886.806641 88.03933 4230.63623 90.037697 32633.931641 91.054062 17996.470703 92.552139 20692.347656 93.070297 47811.101562 95.085922 96951.546875 97.064636 4088.771729 97.1008 8864.999023 100.021309 8801.924805 105.070412 39796.648438 107.085762 94807.71875 109.10144 74145.148438 111.079842 8540.68457 112.039062 9511.823242 112.075996 30756.160156 114.055038 19241.613281 114.091537 71250.382812 115.049683 12396.077148 117.069122 11864.418945 118.031464 16062.192383 119.085602 55722.621094 121.101196 89853.601562 123.08004 8797.53418 123.116814 27938.996094 125.095482 7985.09082 131.085358 31990.220703 132.046906 11880.758789 133.060699 318992.34375 133.091721 3602.114258 133.100891 62005.191406 135.079559 5478.334961 135.116684 136081.125 137.131454 7769.557617 143.08461 13619.543945 144.101486 5979.43457 145.100952 57433.914062 147.105728 6053.227539 147.116516 81366.664062 147.432175 3873.014404 149.095535 8046.39209 149.121277 5772.033691 149.132263 89514.195312 150.038727 11753.783203 150.058197 62968.835938 151.111008 10400.994141 157.101303 25716.734375 159.116577 67865.5625 161.121063 4523.247559 161.132278 70333.570312 163.110214 11728.189453 163.147873 52850.785156 165.127014 8542.818359 167.10495 5963.399414 171.116119 21059.076172 173.13208 43983.347656 175.14772 50454.910156 177.126877 36518.050781 177.163345 27773.792969 179.142303 6408.570801 181.121033 7533.61377 185.131851 21246.681641 187.148102 61598.171875 189.163406 42749.421875 191.141724 11913.291992 193.15773 4058.1875 195.137329 12824.928711 199.148178 30169.494141 201.163574 53761.835938 203.141937 5795.617676 203.179443 24814.800781 205.157959 13316.224609 209.152969 6433.346191 213.163376 90372.898438 215.178833 53570.742188 217.158691 6154.773926 217.195038 19679.341797 219.174545 5539.140625 225.162582 6433.223633 227.178864 72429.6875 229.194321 42763.832031 231.173492 11410.550781 231.209076 4692.182129 239.179749 5988.165527 241.194412 53239.992188 243.210129 12748.873047 245.190338 10174.46582 247.20726 5490.040527 249.182785 8868.798828 253.194672 13761.819336 255.209641 15395.041992 257.226776 6341.104004 259.205505 6268.402344 267.209686 18754.677734 281.230743 5922.348633 285.219788 4569.101562 297.256134 15420.333984 323.272705 454393.96875 324.276581 10099.03125 339.267487 8467.143555 341.283203 412682.09375 342.28653 9801.336914 359.292786 26629.103516 370.309814 140199.109375 371.312531 5045.600586 385.307495 4517.188965 388.317749 6363.446289 398.30484 732049.125 399.308472 13163.00293 416.315308 529408.5625 417.319916 12400.757812 455.325989 4937.462402 473.268036 7275.262695 473.336792 226135.34375 490.314484 5127.478027 491.345825 24874.550781 508.345367 165328.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016357777 PEPMASS=508.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-17(4-9-24(31)30-16-26(34)35)21-7-8-22-20-6-5-18-14-19(29-15-25(32)33)10-12-27(18,2)23(20)11-13-28(21,22)3/h17-23,29H,4-16H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t17-,18-,19?,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=ZRMJBQAVFXBGBY-YWPKDWLHSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357777 SCANS=349 55.054951 6624.025879 56.05022 10839.1875 56.48262 23077.894531 63.43988 3654.524902 67.054977 30481.087891 67.429329 2705.583252 69.070412 10411.592773 76.040001 48403.652344 77.0439 3038.435547 79.054916 22643.427734 81.070473 81547.15625 81.074654 2459.04126 83.049942 3667.24292 83.086037 25445.091797 83.648483 2839.987061 83.821854 3206.17334 85.065323 23338.132812 90.032028 4062.986084 90.037682 106216.5 90.042847 2318.161865 91.054642 11629.246094 92.550888 22381.318359 93.070358 61160.917969 95.085983 120000.570312 97.065117 6484.997559 97.10144 6269.652832 99.043922 4039.092773 100.021889 31417.365234 101.059883 12802.067383 104.053001 14193.577148 104.070686 3703.162842 105.070107 35073.09375 107.085823 91842.757812 107.091927 1724.042114 107.093239 3318.337402 108.08905 4631.585938 109.064728 5213.619629 109.094383 4960.142578 109.101463 88902.320312 109.108887 5335.184082 111.080711 9668.06543 112.076202 15900.746094 114.054939 14082.922852 114.091362 14602.592773 117.070183 8801.729492 118.03228 41699.75 119.085732 40450.945312 120.088409 3566.762207 120.783096 3481.742676 121.101303 107527.40625 121.110138 4388.250488 122.301178 3371.414062 123.080269 10713.086914 123.117012 37963.769531 125.096184 7421.653809 127.075073 7961.290039 131.085602 22007.857422 132.047455 47455.984375 133.032043 22626.800781 133.050827 3467.102783 133.06073 57469.359375 133.101059 61769.496094 134.104248 4064.20166 135.080109 9032.423828 135.116745 156207.40625 135.124481 2653.959229 135.127396 3925.533691 137.095581 9444.038086 137.132141 9618.239258 143.085434 13510.306641 145.100952 55484.835938 146.103821 4545.672852 147.07933 4107.600586 147.116653 63188.164062 148.119461 3902.899414 149.095856 10526.037109 149.132416 97918.460938 150.058167 206192.171875 151.111374 13590.660156 151.147903 3341.122559 152.836212 3545.140137 153.091232 4994.717285 155.084976 5112.526855 157.101425 23153.132812 158.081039 11337.647461 158.862549 3651.169922 159.116608 55796.542969 160.119919 5837.974609 161.095673 4831.246582 161.132233 43745.195312 163.111725 21082.486328 163.147873 60522.121094 165.127029 5367.15332 167.106476 10996.817383 169.100632 5558.4375 171.11673 18503.072266 173.132034 26224.1875 175.111252 11384.862305 175.147491 26338.626953 177.127136 45111.554688 177.163589 23875.621094 179.107697 3087.682373 181.102753 4328.970703 181.122299 20495.96875 183.116486 6801.589844 185.131851 16400.441406 187.147598 23247.175781 189.127213 7948.494141 189.163483 31659.773438 191.142487 10809.920898 195.11795 8129.265137 195.137848 35595.898438 197.132141 10959.996094 199.14769 28040.080078 201.164093 18930.140625 203.143173 3932.20874 203.17868 24476.089844 205.158661 10331.055664 208.362518 3743.59082 209.132202 11291.584961 209.153748 17572.904297 211.14769 7839.39502 213.127594 4132.223633 213.163666 37909.332031 215.143036 3829.730225 215.179459 16414.046875 217.159744 7440.13623 217.19516 20941.804688 219.174408 6567.104492 219.210175 5488.683105 223.169235 6713.099121 225.163589 8601.613281 227.143097 9238.84082 227.178665 16816.9375 229.194595 6683.600586 231.173996 10630.239258 231.210281 5682.041504 235.168854 10063.417969 237.162933 4372.937988 237.185181 6149.033691 237.53804 3502.937256 239.143051 4714.346191 239.179459 4469.830078 241.194916 12462.829102 245.190567 7877.927734 245.225677 6658.877441 249.164841 5263.303223 249.185211 20295.902344 253.193039 5433.149902 255.208313 3334.506348 259.205658 5960.203125 263.200348 13648.870117 267.211182 5233.86084 277.216187 7236.13916 279.21225 5048.803711 281.226776 4423.82666 285.220215 3435.608887 303.23172 4428.672363 305.226746 31049.46875 306.227997 4054.383545 315.230804 17368.611328 322.259247 5865.284668 323.236298 70062.71875 323.273499 48476.792969 324.239655 12988.703125 340.270691 6936.445312 341.24649 50692.773438 341.283997 89125.4375 342.250183 8269.336914 351.266571 4136.282715 359.255188 6151.997559 359.294159 73725.289062 369.279083 25611.873047 370.271179 5686.767578 370.313385 23972.267578 387.288818 13687.613281 388.283691 5091.329102 397.269897 3837.352051 398.266235 23497.396484 398.311005 46187.742188 415.302734 16782.414062 416.276642 31774.919922 416.320953 150107.703125 417.280975 8520.818359 433.313782 4493.838379 444.310608 10244.022461 462.320465 16221.351562 473.341187 15480.866211 508.34491 417726.3125 509.347931 4872.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016357778 PEPMASS=590.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H55N3O6/c1-19(2)30(31(41)42)36-28(38)17-34-22-12-14-32(4)21(16-22)7-8-23-25-10-9-24(33(25,5)15-13-26(23)32)20(3)6-11-27(37)35-18-29(39)40/h19-26,30,34H,6-18H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t20-,21-,22?,23+,24-,25+,26+,30+,32+,33-/m1/s1 INCHIAUX=VZHULLVBBTYCNC-LUSGNRTJSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357778 SCANS=350 55.055031 80485.40625 59.82531 33544.929688 61.80225 38612.007812 65.601753 207639.703125 66.154716 36499.972656 67.055 84263.375 70.946083 44561.5625 72.077789 67031.03125 72.08149 831507.0625 76.039963 389806.25 76.61792 44216.417969 79.054771 75018.226562 81.070396 342106.28125 83.085693 88851.007812 91.054642 71406.890625 92.552841 276765.375 93.070312 213816.515625 95.085831 364745.8125 97.065239 40018.96875 105.070229 211070.921875 107.0858 359444.4375 109.064713 41860.269531 109.10141 267366.15625 116.20536 54416.484375 118.086357 1233397.75 119.085587 177221.40625 121.101158 371731.78125 123.470154 43136.074219 123.710258 39525.175781 125.095741 52575.050781 128.624649 46702.5 129.102219 2831856.0 129.111923 88843.40625 131.085297 91212.59375 133.101334 223259.125 135.116806 382312.625 137.096558 47694.457031 143.085892 68784.632812 145.101562 228246.265625 147.116837 319127.25 149.09613 91899.585938 149.13237 359963.1875 151.111816 67921.8125 157.096695 336998.03125 158.081223 159155.28125 159.116638 273972.4375 161.13208 290259.90625 163.111389 179913.25 163.148331 158629.40625 171.116821 104272.3125 172.096817 60014.496094 173.132217 157221.484375 175.091812 83407.179688 175.096375 41004.46875 175.107483 2585450.5 175.148514 140367.875 177.127075 271550.84375 177.163269 107391.289062 185.132309 99322.546875 187.148346 111799.515625 189.164322 130509.257812 191.142944 104792.15625 196.28952 55232.472656 199.148407 91766.015625 201.163757 130646.648438 203.179672 108910.578125 205.159821 65129.53125 213.163727 172147.171875 215.17926 88784.390625 217.158813 48937.097656 217.194611 69760.148438 227.179306 123169.21875 235.070923 193055.703125 241.194473 100975.195312 245.190369 55447.902344 252.15918 79230.882812 266.175446 46662.367188 267.210175 58869.882812 285.218933 74758.296875 323.273193 367642.96875 341.283417 308950.40625 360.253448 50308.113281 388.90097 59427.171875 416.31601 136877.75 445.342468 346196.84375 469.270874 245252.578125 544.303528 163585.515625 590.319275 86029.835938 590.416016 4188574.75 590.513428 91176.804688 591.418335 201789.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357779 PEPMASS=590.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H55N3O6/c1-19(2)30(31(41)42)36-28(38)17-34-22-12-14-32(4)21(16-22)7-8-23-25-10-9-24(33(25,5)15-13-26(23)32)20(3)6-11-27(37)35-18-29(39)40/h19-26,30,34H,6-18H2,1-5H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/t20-,21-,22?,23+,24-,25+,26+,30+,32+,33-/m1/s1 INCHIAUX=VZHULLVBBTYCNC-LUSGNRTJSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357779 SCANS=351 55.054821 51466.1875 59.057388 11510.765625 62.391071 11262.865234 65.601662 119111.804688 67.054863 68472.09375 69.048607 12228.146484 69.070442 23646.605469 70.06572 40529.433594 70.122627 11887.606445 72.081482 906135.0625 76.039993 256804.515625 79.054642 66955.726562 81.070518 181766.140625 83.086098 69056.742188 85.065063 25206.109375 91.054741 44696.082031 91.549339 12383.717773 92.548714 63041.617188 92.555153 41567.523438 93.070351 193928.234375 94.999443 13201.271484 95.085953 229574.734375 96.581703 13401.043945 105.070259 96566.945312 107.085777 316182.96875 109.0653 18006.798828 109.101318 168601.734375 111.080742 25205.277344 112.075943 28957.431641 112.086662 19195.673828 114.102654 22297.099609 116.070534 48719.660156 117.069687 26261.859375 118.086403 1191240.75 119.085579 163999.390625 121.093147 24941.71875 121.101311 284782.71875 123.080757 27673.603516 123.116493 73100.125 125.096184 19100.568359 129.102219 2432128.25 130.097351 19834.804688 130.106277 19253.384766 131.085327 97125.0 133.101013 201789.0 135.116684 327093.03125 137.095947 32583.419922 138.090897 18529.6875 143.085464 51006.550781 145.1008 130924.546875 147.116608 196466.0 149.096298 33661.277344 149.132401 177918.90625 151.111572 50812.242188 157.096939 389643.65625 158.080933 88887.515625 158.092743 31623.193359 159.116791 215611.078125 161.132339 136579.40625 163.11145 78620.898438 163.147797 140051.171875 165.126358 28037.310547 171.116898 56688.664062 172.097595 18187.4375 173.132034 109037.101562 175.107513 2934128.25 175.147507 84400.296875 177.127243 259918.640625 177.163895 58866.269531 185.132675 56145.273438 187.148254 147583.6875 189.163666 80655.414062 191.142914 76497.65625 199.148071 46504.101562 201.163605 65394.445312 203.179276 62468.886719 205.158386 34465.496094 211.145874 16037.507812 213.163696 99120.078125 215.179367 52590.105469 217.159256 27677.5 217.194839 49811.75 219.173523 17511.580078 227.179123 82959.414062 229.194214 33630.371094 231.174408 47528.335938 233.192322 13652.5 238.143372 24040.958984 240.159851 32392.546875 241.194046 81416.007812 243.210373 24524.982422 245.165024 13929.638672 245.189484 34506.402344 252.160934 29969.695312 253.194763 20637.982422 254.176086 14738.235352 255.21048 17609.363281 259.204987 30628.646484 266.174957 28375.5625 267.210724 27998.292969 306.20578 27735.619141 308.222382 19162.527344 320.223877 15433.848633 323.272766 267217.125 341.284393 237638.828125 416.315216 252381.703125 445.342255 189754.796875 590.41803 2325301.5 591.422729 79505.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357780 PEPMASS=571.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=COAUYCXKNLHCFQ-HUWOMRSPSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357780 SCANS=352 52.89011 27180.505859 63.487091 235148.40625 67.085152 27870.095703 75.288879 31413.720703 76.039803 132124.859375 78.115196 34243.898438 79.054626 42754.246094 81.070343 111408.59375 83.060867 159237.765625 83.086037 36463.855469 92.549927 260270.578125 92.556168 62992.785156 93.045227 121921.75 93.070358 122651.828125 95.060791 219747.765625 95.085663 180595.109375 105.07029 82924.835938 107.085922 254383.46875 109.10144 162112.671875 110.071564 3290471.5 110.077393 72832.125 112.08699 76499.164062 114.524948 37476.640625 119.085541 81226.296875 121.101044 183964.640625 125.799767 31828.933594 133.101151 202364.96875 135.116928 188071.234375 145.101028 89879.703125 147.11673 129639.21875 149.132446 151289.109375 151.111023 35131.511719 156.057678 51058.671875 156.076645 2990993.25 158.080856 82217.953125 159.116562 138505.390625 161.132584 80476.992188 163.111099 69266.390625 163.147949 98417.351562 170.269226 31706.203125 171.117294 36182.742188 173.132935 62272.429688 175.148651 68336.5 177.127792 117959.5625 187.147293 63033.457031 189.163986 41006.089844 191.142609 47630.042969 201.162735 58058.011719 203.179703 53510.652344 205.156693 33533.445312 213.164627 42094.308594 227.180496 47726.339844 235.588989 35128.671875 243.1604 33410.214844 290.961761 43238.296875 323.274323 54818.503906 341.283936 48955.453125 525.379822 298636.6875 527.394836 93040.757812 571.384644 4331052.0 572.38678 43276.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016357781 PEPMASS=571.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=COAUYCXKNLHCFQ-HUWOMRSPSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357781 SCANS=353 55.054939 175897.859375 62.06813 206631.328125 63.487091 1548519.75 67.054916 294177.125 76.040062 1233196.875 79.054611 329858.84375 80.084679 178588.046875 81.070381 1341914.125 83.061081 1135540.375 86.877899 192752.640625 90.109756 205621.453125 91.05468 197354.953125 92.046707 214164.828125 92.551086 1899997.625 92.562263 175038.25 93.045158 884442.0 93.070534 965815.5 95.060913 1457187.0 95.085953 1305895.375 105.069977 553319.0625 107.085709 1368193.125 109.101303 1253585.875 110.071533 30714686.0 110.087349 272049.0625 112.087082 655664.4375 119.085678 697796.1875 121.101273 1461981.75 123.117081 274741.75 131.085403 342539.6875 133.101242 891424.5 135.11647 1711525.875 145.100845 667970.1875 147.11618 973520.9375 149.133011 1044993.25 156.066071 477914.59375 156.076614 30988240.0 157.100815 261354.84375 158.081146 726345.0 159.116455 829828.5625 161.132309 649141.0625 163.111801 656775.0 163.147903 663686.0625 167.588699 264573.65625 173.132095 503971.59375 175.147919 369131.125 177.127213 1496787.125 177.164154 332992.3125 187.147934 448585.3125 189.163635 577234.4375 191.142883 315017.03125 201.163864 630957.75 205.158585 332991.875 213.013504 211342.921875 213.163574 615476.25 217.159912 216648.484375 217.194794 380591.34375 241.195374 453725.15625 252.159302 239845.96875 274.121277 239758.140625 323.274048 790345.3125 333.064789 213437.828125 341.283752 758586.8125 416.315491 436500.0 525.380066 1879963.875 527.395752 287996.5625 571.384644 27795482.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357782 PEPMASS=593.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O5/c1-19(4-9-28(37)34-17-29(38)39)24-7-8-25-23-6-5-20-14-21(36-27(30(40)41)15-22-16-33-18-35-22)10-12-31(20,2)26(23)11-13-32(24,25)3/h16,18-21,23-27,36H,4-15,17H2,1-3H3,(H,33,35)(H,34,37)(H,38,39)(H,40,41)/t19-,20-,21?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=COAUYCXKNLHCFQ-HUWOMRSPSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357782 SCANS=354 50.094971 2267.626953 52.723759 2391.177246 59.035389 2760.532227 64.978233 2604.140869 65.926163 4989.471191 65.929527 11471.97168 65.936752 3995.285645 70.065628 10150.663086 71.069023 3792.591064 76.164421 2759.542236 78.415161 2604.076904 87.02401 2971.812012 90.037308 5627.758301 92.548828 8658.594727 92.554848 5638.892578 107.085579 3924.382324 112.087463 3696.913574 114.10273 9281.575195 115.105812 5582.72168 116.070534 8960.511719 117.073883 2978.803223 117.784508 3034.179199 121.10128 5742.040527 122.269028 3195.831543 123.115639 3220.793945 130.097198 5225.768555 132.053482 4001.805176 133.037048 13615.361328 133.100616 6569.634766 135.116501 4269.04541 136.11972 3224.012207 140.087601 3023.554199 145.100906 6671.428223 150.058212 7288.300781 157.100906 3495.361328 158.080414 3467.051514 158.092331 10379.632812 159.09613 5459.028809 159.116699 5055.712891 159.751343 3134.302002 159.766617 2982.522217 161.131516 3117.806885 171.117065 2925.112305 178.058334 38405.644531 191.959793 3486.035889 195.116592 3881.250488 214.848785 3242.606445 305.225433 5273.375 323.238739 3294.125244 330.246368 3246.124268 351.229187 4764.194336 455.321136 6584.591309 514.526794 3391.576416 518.3349 5936.291504 534.388977 7366.657227 547.360718 4401.85791 549.371338 4195.262695 575.322449 4161.665527 593.362549 194298.890625 593.439026 52204.285156 594.372314 9357.318359 END IONS BEGIN IONS TITLE=CCMSLIB00016357783 PEPMASS=533.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O4S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25-12-15-37-28(25)36)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=GJGCGPUQMGTECJ-CAEKMZJLSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357783 SCANS=355 50.59547 32129.058594 51.807098 30368.058594 53.448299 36716.410156 55.054939 174104.3125 56.05003 127239.078125 59.259838 408812.84375 67.054909 255962.8125 69.070717 86798.117188 72.08136 125355.15625 72.302841 35763.472656 76.035683 79550.835938 76.039978 1646921.5 79.054787 239910.859375 81.070488 1176558.0 83.049751 64414.175781 83.086098 306336.96875 85.065033 142554.828125 85.486427 39697.933594 90.037773 826280.8125 91.054527 130145.5625 92.551231 322159.90625 93.065132 58998.628906 93.070374 739909.4375 93.659477 43103.578125 95.085983 1271307.5 97.065033 53323.914062 97.101593 118999.210938 105.070152 624436.5 107.085854 1379712.75 109.064796 123706.8125 109.101517 1085420.5 111.080627 154682.0 112.075653 121456.015625 116.071411 47131.234375 117.069748 102661.890625 118.032333 839940.5625 118.086281 187501.9375 119.085678 778378.0 121.10128 1275259.0 123.080261 194373.25 123.117104 402615.15625 125.095512 84817.554688 126.091057 62642.457031 129.070145 64185.136719 131.085571 458763.6875 133.101105 957802.0625 135.080551 83258.898438 135.116745 1837088.375 137.095551 120357.40625 137.131866 131144.765625 138.090851 69806.351562 139.11116 42395.027344 143.085114 191260.734375 145.101181 884579.5 147.116669 1192841.125 149.096237 224224.3125 149.132416 1347082.5 151.11142 377868.34375 152.106491 59298.90625 153.126297 56305.664062 157.101303 198215.453125 158.080902 733598.25 159.11673 1243478.125 159.128189 33255.230469 161.132324 1001778.1875 163.111374 495357.5625 163.147919 977123.9375 165.127136 238092.265625 171.116409 283538.25 172.096359 241270.40625 173.132263 535089.9375 175.110306 87784.5 175.148163 565883.6875 177.127228 1187767.625 177.16301 410614.09375 179.142914 184158.421875 184.096558 64797.273438 185.13208 303580.75 186.112152 61721.882812 187.147903 782441.875 187.884109 45101.039062 189.16362 575972.8125 191.142471 440939.5625 191.179459 55985.476562 193.158783 74396.765625 198.140488 47934.730469 199.14801 368187.21875 200.127762 86552.648438 201.163651 390186.53125 203.179337 529110.75 205.158295 275584.15625 210.112473 55683.375 212.127502 108093.320312 213.16362 744856.75 214.21817 45396.71875 215.178848 359231.46875 217.158356 116626.242188 217.194794 356549.28125 219.173294 117931.898438 224.128159 80079.6875 225.163589 47294.589844 226.143127 260390.796875 227.179016 574671.5 229.194382 279444.4375 231.174118 283350.96875 231.210648 125639.789062 233.189804 140619.25 238.143631 150055.21875 240.159058 179739.953125 241.194992 520218.9375 243.20993 185296.53125 245.189865 106920.125 252.159286 378483.53125 253.193588 97047.726562 254.173965 163509.734375 259.204315 140738.984375 266.173706 158587.015625 267.21051 143647.6875 268.190674 81570.164062 272.253571 52982.425781 280.190979 103564.367188 281.226654 59519.195312 285.21875 57249.472656 292.189484 58872.304688 294.206451 124601.390625 297.256989 68306.09375 299.272522 129468.601562 306.205994 129360.96875 308.220123 73529.945312 313.284973 63080.128906 320.221771 143945.03125 323.272858 2925044.5 323.304749 43590.300781 334.236481 125510.445312 341.283203 2587819.0 398.305756 73896.148438 416.315125 3479622.5 471.35968 74116.96875 483.704315 55019.410156 505.344788 238051.46875 533.338562 7372806.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357784 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1 INCHIAUX=ITBMCXIYXJEGQM-VOBJWSQESA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357784 SCANS=356 52.837921 5269.848633 54.658958 5699.101074 55.054989 5761.983398 60.183319 5631.314453 60.823189 39855.289062 67.054787 17435.269531 69.070442 11176.700195 76.039902 76605.070312 79.054764 17633.619141 81.070442 49868.636719 83.085968 13677.612305 86.096893 128653.046875 91.054848 7129.80957 92.553078 36595.558594 93.070297 37496.921875 95.085869 70316.742188 97.065613 6499.875977 105.070168 34068.675781 107.085693 78577.59375 109.101372 46061.804688 111.080261 8371.291992 111.921967 5857.566406 119.086014 31079.160156 121.101158 59432.71875 123.117218 15236.771484 126.494217 6332.774902 131.085052 19433.183594 132.101776 150547.0625 132.11174 10610.180664 133.100739 44699.117188 135.116577 79201.234375 137.095978 10184.302734 137.132446 10347.191406 143.085495 13811.276367 145.101181 38510.789062 147.116699 58757.042969 149.096619 10715.773438 149.132324 69870.960938 151.111893 18205.78125 157.101166 9592.348633 158.081116 30724.697266 159.116501 61223.363281 161.132156 51203.476562 163.111145 16433.949219 163.14769 42839.4375 171.116501 14726.017578 173.132462 31456.673828 175.147705 37034.871094 177.127106 68793.882812 177.163589 19169.044922 185.132416 15641.893555 187.148117 29906.023438 189.163071 30258.269531 191.142502 19199.427734 199.148499 28594.539062 201.16394 18799.402344 203.179398 25441.269531 205.157776 8738.452148 211.148575 8746.178711 213.163651 34599.773438 215.178772 21474.328125 217.158615 9105.069336 217.194305 11297.385742 219.173737 7113.501465 226.143295 9112.876953 227.180054 18085.748047 229.19487 14453.112305 240.159729 7895.591797 241.194656 25641.193359 245.189972 9743.712891 252.158432 8450.908203 280.188599 8392.668945 323.272949 67205.648438 341.284302 65709.328125 379.263702 8441.489258 416.315643 52982.339844 454.294434 12721.320312 472.308838 17175.257812 473.301453 11399.947266 501.405304 13577.829102 547.409851 716827.875 548.41272 11891.788086 END IONS BEGIN IONS TITLE=CCMSLIB00016357785 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1 INCHIAUX=ITBMCXIYXJEGQM-VOBJWSQESA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357785 SCANS=357 55.054989 46526.59375 57.13176 22383.039062 60.823231 185126.359375 64.350456 24587.464844 67.05481 122637.015625 69.070541 121792.53125 75.187881 24310.9375 76.036201 40267.582031 76.040009 561919.6875 78.831017 22927.837891 79.054688 100319.484375 81.070503 393201.03125 83.085983 108580.226562 85.065353 45933.53125 86.096977 1819394.125 91.054443 53974.042969 92.548752 108019.28125 92.55526 73861.015625 93.07032 331330.46875 95.085991 479137.375 105.070374 197767.765625 107.085823 504627.8125 109.101486 337912.5 111.080688 66181.25 112.07579 32423.261719 117.070976 27843.617188 119.085587 283846.34375 121.10128 477366.46875 123.080307 46311.140625 123.117088 105491.804688 125.096184 36316.097656 131.085602 162123.828125 132.093933 25417.613281 132.101852 1695887.5 133.101105 372945.375 135.081284 28537.744141 135.116669 636272.25 137.095139 37995.90625 137.132248 37387.191406 138.09137 42797.757812 139.652527 25523.171875 143.085388 38645.234375 145.101044 307458.21875 147.116776 423533.46875 149.096008 57230.558594 149.13237 505830.625 151.111664 110490.328125 151.147705 28502.753906 155.084747 28925.216797 155.097778 28142.353516 157.100861 96171.25 158.081055 187535.375 159.116577 404636.59375 161.132385 284899.78125 163.111801 190727.859375 163.148163 298524.9375 165.127655 68959.078125 169.101685 42088.824219 171.116913 78244.960938 172.09639 54209.84375 173.132477 174820.5625 175.14801 198973.921875 177.127136 484815.46875 177.16362 153788.78125 179.142761 59876.757812 179.725082 29178.994141 180.599258 27690.498047 185.132431 84588.484375 186.112671 33551.585938 187.147614 222816.625 189.127838 28915.0 189.163513 229907.90625 191.142731 212415.59375 191.17897 45793.203125 193.160126 39964.863281 199.147186 150222.46875 201.163239 180645.453125 203.179749 127197.257812 205.158875 76252.398438 210.113235 28046.001953 212.127319 41815.488281 213.163361 239749.890625 215.179977 131153.6875 216.593292 26773.603516 217.159653 45150.058594 217.194992 98188.335938 219.173874 33063.203125 226.143143 43715.222656 227.073242 34091.332031 227.178894 223245.5625 229.194946 84016.195312 231.1745 90141.789062 231.210739 51387.058594 233.190338 43285.085938 238.144241 45562.921875 240.160049 72511.0 241.194611 148994.4375 243.210068 54458.183594 245.190536 50994.511719 252.159866 100360.320312 253.194534 46693.140625 266.174744 47865.921875 294.207001 47629.203125 297.259705 37845.734375 306.203827 33721.417969 308.222809 37127.652344 320.221497 61121.980469 323.272614 751418.3125 341.282898 641378.375 416.31601 608308.625 472.319885 33107.21875 501.404541 51506.449219 547.410461 3417835.5 548.418396 36920.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016357786 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1 INCHIAUX=ITBMCXIYXJEGQM-VOBJWSQESA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357786 SCANS=358 55.054821 5929.791504 57.070671 24464.589844 67.054787 16302.603516 70.632729 4394.877441 74.096848 14627.464844 76.03994 347979.46875 79.054733 13250.366211 80.640663 4374.39209 81.070473 57780.710938 83.085953 12253.25293 85.065353 81984.953125 87.05558 19730.001953 91.05468 23604.371094 92.549942 29434.490234 93.070312 42949.28125 95.085823 48258.25 105.070122 46982.582031 107.085747 59517.984375 109.101311 48431.757812 109.263023 5012.966797 111.080521 4997.063965 112.039497 8370.53125 112.075867 38640.285156 114.055153 13720.100586 114.09127 73550.734375 115.050079 33933.371094 116.035492 5533.337891 116.070747 5252.134277 117.069687 8368.443359 119.085632 57790.503906 121.064507 5242.010742 121.10128 61220.867188 123.080322 9202.158203 123.116791 21231.666016 125.09584 5122.607422 128.107178 7833.149902 129.069992 5542.307617 131.085144 30280.003906 132.101791 547822.5625 133.060623 186892.078125 133.100967 56371.457031 135.107361 8089.432129 135.116684 83448.242188 137.132034 8496.273438 143.085251 11161.420898 145.10112 49324.792969 146.05928 23087.738281 147.116638 70762.59375 149.132431 46272.785156 157.100616 27021.757812 158.060318 5572.969727 159.116776 64388.394531 161.132217 91478.578125 163.147659 28779.0 165.126785 8162.013184 171.115952 23895.060547 173.132309 37415.5625 175.147537 42071.203125 177.12706 10898.521484 177.163651 8998.742188 179.142227 6752.845215 185.132065 21832.332031 187.147659 56460.570312 189.123093 248820.828125 189.163147 33133.414062 191.142532 11019.051758 197.132294 7165.89209 199.147614 33305.019531 201.163513 60430.421875 203.179413 16785.425781 213.163498 91716.171875 215.179321 58544.289062 215.432037 5406.549316 217.194733 16522.097656 225.160995 6890.052246 227.179092 53954.65625 229.195053 41857.097656 229.683868 5145.994629 231.173019 5611.18457 239.179001 10020.808594 241.194641 57224.152344 243.209946 16335.733398 245.188202 11054.073242 253.194824 25059.148438 255.20929 19308.574219 257.224945 8087.248535 259.205444 8547.618164 267.209625 24167.267578 281.224854 8790.070312 297.257538 14880.37793 321.25769 5400.337402 323.272614 444405.59375 324.274658 9398.632812 339.266479 5724.791992 341.283112 300720.71875 341.324768 10655.360352 370.263672 10185.121094 370.309662 174593.296875 388.321106 17733.080078 398.304596 166826.140625 400.970306 5186.734863 416.315186 445513.375 417.31485 5769.6875 436.281219 4826.810059 473.32132 5459.673828 502.406799 18073.990234 511.387085 6515.871094 529.398376 6253.904785 547.356628 7709.182129 END IONS BEGIN IONS TITLE=CCMSLIB00016357787 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1 INCHIAUX=ITBMCXIYXJEGQM-VOBJWSQESA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357787 SCANS=359 55.054989 4766.255859 60.820461 3749.70459 60.823212 7595.890625 67.054909 9014.262695 69.070709 4288.731445 72.045097 12312.748047 74.024437 9220.011719 74.097069 59320.941406 76.039902 55132.296875 79.055 5999.810547 81.070412 30742.787109 83.086143 8494.963867 88.039703 17502.673828 91.054893 7209.478027 92.552094 20386.044922 93.07032 31297.865234 95.085907 40013.9375 100.076027 60300.414062 105.070183 18764.978516 105.991013 3284.852295 107.085823 45754.765625 109.101479 34619.734375 111.080711 5397.094727 116.034416 13708.580078 119.078644 2947.121094 119.085327 16891.277344 121.101181 37556.601562 121.10791 3221.605469 121.303177 2789.337402 123.117012 10046.325195 128.106949 7788.5 131.085617 10299.921875 132.101776 71044.015625 133.101089 25489.457031 134.044525 30463.853516 135.08078 3679.998535 135.116608 50559.945312 142.122955 8276.073242 143.073242 3502.204834 143.084976 4619.094727 144.080826 6592.594238 145.10083 17530.994141 147.116638 22239.835938 149.096405 3716.563232 149.132309 38426.695312 151.033691 3224.962646 151.111923 6460.087402 156.138077 72157.960938 156.150101 5786.893555 157.101242 9652.489258 159.11673 34222.410156 161.132217 21910.263672 163.111847 12088.49707 163.147537 22016.017578 165.127258 3846.649658 170.153717 15614.464844 171.117294 8933.329102 173.132629 14652.835938 175.147736 15209.807617 177.126968 34548.292969 177.164108 11393.924805 179.144775 3828.479492 182.154633 6022.556152 184.170059 12001.443359 185.13237 6747.849609 187.148087 17403.359375 189.163177 15537.253906 191.143661 9633.222656 196.169449 3933.571777 197.13414 3488.937012 198.185608 6501.850098 199.148758 11306.735352 201.164032 10663.578125 203.179718 9868.203125 205.158142 5209.882324 210.185043 7171.84082 213.163651 21850.453125 214.144257 3274.466553 215.179062 7941.18457 217.195633 7555.490723 224.200775 13384.963867 226.217819 3157.984863 227.180954 11714.667969 229.19516 3709.366943 231.173752 4512.692383 238.216568 6403.019043 241.195633 9361.539062 245.190857 4824.133301 250.217117 9663.84082 252.23204 5590.400879 255.092361 3025.56543 259.205719 4878.59375 264.233185 5238.210938 266.249237 4594.633789 267.211975 4722.580566 278.247986 5785.262207 281.226868 5554.333496 304.26062 3424.866211 306.280701 6514.762695 323.2724 64461.019531 341.283569 46514.4375 366.028107 3101.429932 378.770996 3482.547363 398.307617 9225.308594 414.323669 4914.278809 414.372314 336260.4375 415.376953 14431.857422 416.316711 14585.735352 455.050537 3127.24292 472.314667 4012.798096 472.375885 21261.929688 503.347076 20975.433594 547.411194 132553.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016357788 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-6-19(2)29(30(38)39)34-22-13-15-31(4)21(17-22)8-9-23-25-11-10-24(32(25,5)16-14-26(23)31)20(3)7-12-27(35)33-18-28(36)37/h19-26,29,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20+,21+,22?,23-,24+,25-,26-,29-,31-,32+/m0/s1 INCHIAUX=ITBMCXIYXJEGQM-VOBJWSQESA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357788 SCANS=360 55.018551 2502.442871 55.05508 3806.15625 58.07156 2756.236572 60.823059 6434.348633 67.054893 6901.711426 69.07058 3125.820068 70.065872 4158.499023 74.096931 13139.635742 76.039993 75320.382812 79.054718 7186.776855 79.591164 2766.614502 81.070473 34483.144531 81.245468 2954.546875 83.085869 6033.289551 88.075943 6515.611816 91.05439 9501.379883 92.549942 15705.972656 92.55616 6050.354492 93.070259 23886.214844 93.575996 2867.423584 94.202637 2566.255859 95.085938 37839.375 100.075928 12202.814453 105.070007 19280.757812 107.085693 36496.597656 107.718552 2693.078125 109.101387 32623.974609 109.234612 3561.261963 110.026421 2748.833252 111.080658 5689.239258 112.076271 4396.183105 116.070686 13782.84082 119.085739 19546.548828 121.101151 38366.03125 123.080498 5701.789062 123.116821 8795.423828 125.095963 3569.844238 129.102051 4581.672363 131.085693 14390.84668 132.101822 124090.242188 133.101059 25428.800781 134.0811 28373.205078 135.116592 48515.070312 137.096191 4179.891602 138.0896 3030.665039 143.085114 5888.056641 145.100998 32173.111328 147.116714 29934.386719 149.096008 4742.096191 149.132385 35787.78125 151.111481 12536.584961 156.13829 21908.320312 157.100479 8897.391602 158.080765 4990.780273 159.11676 38458.023438 161.132202 24982.3125 163.111053 8329.587891 163.14772 30443.179688 165.126816 7284.442383 171.116135 8780.489258 173.132629 18574.988281 175.148041 20706.412109 177.127304 38230.976562 177.163162 13816.15918 185.132339 12096.100586 187.147583 26823.935547 189.163406 15600.097656 191.143005 13185.681641 199.147781 11233.852539 201.163895 15502.18457 203.141998 4494.060059 203.178925 9483.570312 205.158493 5854.12793 213.163528 22341.623047 214.143158 9402.639648 215.179642 16718.025391 217.158356 5725.375488 217.194717 8679.892578 227.179276 19321.302734 231.173447 9117.764648 231.210663 6185.734863 241.194946 19737.654297 243.210266 7766.38916 245.189117 3809.27124 253.193283 3446.796875 255.210083 3364.34668 259.205444 5376.547363 267.209869 5155.650391 285.454651 3236.919434 297.257477 4090.753418 323.272858 100893.609375 341.2836 69256.828125 370.310333 4501.64209 398.302826 11338.477539 414.372345 78793.507812 416.315552 22369.486328 472.377808 61349.867188 506.867828 3970.121338 547.406433 106363.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016357789 PEPMASS=562.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O5/c1-20(7-12-28(36)35-19-29(37)38)24-10-11-25-23-9-8-21-18-22(34-17-5-4-6-27(33)30(39)40)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,34H,4-19,33H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=ZXVVABZXWWPOPX-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357789 SCANS=361 51.004539 9037.356445 55.055161 14746.702148 62.436539 9650.263672 62.487541 18638.064453 62.4911 65441.460938 64.287903 10118.592773 67.054688 16796.902344 73.595848 12230.446289 76.039902 77750.765625 79.054604 15866.182617 81.070488 57975.566406 83.085953 14296.556641 84.081322 288203.25 92.552406 86326.1875 93.07029 40856.472656 95.085899 66960.320312 96.318901 10722.650391 99.529472 11546.708984 104.960403 12468.616211 105.070236 44666.804688 107.085762 66812.757812 109.101349 57215.925781 112.076233 13527.902344 119.085732 34260.289062 121.101028 75582.726562 123.117622 16698.673828 129.102356 23128.921875 130.086182 333466.90625 130.096069 22824.292969 131.08522 25203.433594 133.060364 28300.402344 133.101089 51803.28125 135.116867 86278.382812 145.100952 46640.785156 147.112473 142351.15625 149.096817 11753.488281 149.132797 76785.515625 151.111618 22911.302734 153.367386 11452.592773 157.101196 12593.382812 158.080597 20426.267578 159.116516 71187.007812 161.132217 60284.390625 163.111908 21961.640625 163.147995 38181.800781 173.132141 32360.025391 175.147888 24110.681641 177.126633 72283.25 183.212692 12991.972656 185.132797 26582.103516 187.147583 40348.269531 189.16362 26221.269531 191.142914 33449.460938 199.148148 28662.789062 201.163712 34712.695312 203.179306 17898.054688 213.163834 36556.5625 215.179779 14988.34668 217.194199 17030.455078 227.179153 26767.943359 231.174484 22743.130859 241.195282 34061.585938 245.190048 13975.158203 265.198151 11677.962891 323.271118 72609.492188 339.711975 11417.732422 341.284119 71090.882812 372.694336 11254.703125 398.305115 38294.878906 416.315948 19830.833984 433.342865 21372.449219 459.318939 17890.822266 544.336243 31695.978516 545.392944 25389.244141 562.353333 58811.285156 562.421021 1239129.625 563.422302 33805.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016357790 PEPMASS=562.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O5/c1-20(7-12-28(36)35-19-29(37)38)24-10-11-25-23-9-8-21-18-22(34-17-5-4-6-27(33)30(39)40)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,34H,4-19,33H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=ZXVVABZXWWPOPX-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357790 SCANS=362 50.023369 14650.696289 50.488281 15541.147461 51.787048 13954.013672 52.005459 17869.388672 60.899948 18024.910156 62.491089 170358.78125 62.890049 18724.785156 67.054947 42205.890625 69.070503 33434.828125 72.131058 18157.955078 72.156036 21205.841797 73.732964 18441.048828 76.03997 206193.046875 79.054817 31500.71875 81.07045 188869.65625 83.085991 53436.9375 84.081337 1344101.0 85.065269 32401.853516 91.05481 39091.15625 92.553612 142235.375 93.070152 144369.515625 95.085983 220509.859375 97.692108 19927.046875 102.436348 19727.238281 105.070099 88533.53125 107.085823 280921.75 109.101349 216199.40625 111.080643 28196.269531 112.076118 21651.560547 117.07045 23930.462891 119.085571 129779.414062 121.10128 271857.25 123.080803 20652.207031 123.116928 62914.628906 125.095993 22049.984375 129.102264 88556.3125 130.086227 1203284.0 131.007324 20070.310547 131.085358 76792.578125 133.101105 127641.328125 135.116791 298051.15625 137.096329 38607.871094 143.085556 49982.976562 145.101196 115992.40625 147.112549 712502.125 147.127945 38770.816406 149.095947 48804.375 149.132355 207895.796875 150.330353 24051.083984 151.111542 62388.503906 157.100662 29123.75 158.081345 76175.28125 159.116669 185831.765625 161.131638 145863.59375 163.111542 77778.375 163.148071 152726.03125 165.126678 20840.912109 171.116333 37024.1875 173.131821 98804.96875 175.148041 71149.710938 177.127151 256033.421875 177.16362 57062.3125 185.13295 32915.058594 187.147415 103873.96875 189.163696 124972.140625 189.178757 22375.726562 191.14296 62747.671875 199.148224 59508.195312 201.163834 79338.1875 203.180023 83378.476562 205.158401 48786.554688 213.163605 88509.015625 215.180344 35181.550781 217.160706 27593.908203 217.194733 47090.183594 219.17305 26497.462891 226.144241 31881.726562 227.179153 74912.421875 231.174316 48413.417969 233.188812 24842.947266 241.195801 51980.609375 243.211502 25886.234375 254.174988 23869.068359 259.204773 24457.605469 267.211548 24387.869141 323.272858 242402.078125 341.282532 155778.5 371.103027 21742.486328 399.38147 23395.685547 416.316345 97645.570312 544.411316 64480.535156 545.395813 33207.261719 562.420654 3295064.25 563.4198 118382.867188 572.316528 24054.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016357791 PEPMASS=562.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O5/c1-20(7-12-28(36)34-19-29(37)38)24-10-11-25-23-9-8-21-18-22(35-27(30(39)40)6-4-5-17-33)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,35H,4-19,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=QRLUWJZAYMBHEP-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357791 SCANS=363 51.004539 9037.356445 55.055161 14746.702148 62.436539 9650.263672 62.487541 18638.064453 62.4911 65441.460938 64.287903 10118.592773 67.054688 16796.902344 73.595848 12230.446289 76.039902 77750.765625 79.054604 15866.182617 81.070488 57975.566406 83.085953 14296.556641 84.081322 288203.25 92.552406 86326.1875 93.07029 40856.472656 95.085899 66960.320312 96.318901 10722.650391 99.529472 11546.708984 104.960403 12468.616211 105.070236 44666.804688 107.085762 66812.757812 109.101349 57215.925781 112.076233 13527.902344 119.085732 34260.289062 121.101028 75582.726562 123.117622 16698.673828 129.102356 23128.921875 130.086182 333466.90625 130.096069 22824.292969 131.08522 25203.433594 133.060364 28300.402344 133.101089 51803.28125 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562.353333 58811.285156 562.421021 1239129.625 563.422302 33805.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016357792 PEPMASS=562.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O5/c1-20(7-12-28(36)34-19-29(37)38)24-10-11-25-23-9-8-21-18-22(35-27(30(39)40)6-4-5-17-33)13-15-31(21,2)26(23)14-16-32(24,25)3/h20-27,35H,4-19,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=QRLUWJZAYMBHEP-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357792 SCANS=364 50.023369 14650.696289 50.488281 15541.147461 51.787048 13954.013672 52.005459 17869.388672 60.899948 18024.910156 62.491089 170358.78125 62.890049 18724.785156 67.054947 42205.890625 69.070503 33434.828125 72.131058 18157.955078 72.156036 21205.841797 73.732964 18441.048828 76.03997 206193.046875 79.054817 31500.71875 81.07045 188869.65625 83.085991 53436.9375 84.081337 1344101.0 85.065269 32401.853516 91.05481 39091.15625 92.553612 142235.375 93.070152 144369.515625 95.085983 220509.859375 97.692108 19927.046875 102.436348 19727.238281 105.070099 88533.53125 107.085823 280921.75 109.101349 216199.40625 111.080643 28196.269531 112.076118 21651.560547 117.07045 23930.462891 119.085571 129779.414062 121.10128 271857.25 123.080803 20652.207031 123.116928 62914.628906 125.095993 22049.984375 129.102264 88556.3125 130.086227 1203284.0 131.007324 20070.310547 131.085358 76792.578125 133.101105 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25886.234375 254.174988 23869.068359 259.204773 24457.605469 267.211548 24387.869141 323.272858 242402.078125 341.282532 155778.5 371.103027 21742.486328 399.38147 23395.685547 416.316345 97645.570312 544.411316 64480.535156 545.395813 33207.261719 562.420654 3295064.25 563.4198 118382.867188 572.316528 24054.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016357793 PEPMASS=565.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=BCOKFNWLQIUROR-HMXCLYQRSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357793 SCANS=365 52.161221 41292.292969 55.055019 86438.484375 56.05019 209717.0625 62.13435 42434.761719 62.818401 246599.59375 67.054848 176400.40625 69.070396 73306.15625 73.011108 88901.203125 76.035637 52750.589844 76.03994 766315.25 79.054649 162704.328125 81.070557 651580.25 83.086037 192121.296875 90.03772 1998669.875 91.054848 128975.75 92.552994 229227.640625 93.070389 397187.0625 93.73632 46202.570312 95.085983 706082.25 97.101784 55128.535156 100.02198 545956.6875 104.053352 73825.085938 105.070518 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=BCOKFNWLQIUROR-HMXCLYQRSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357794 SCANS=366 52.02034 205965.984375 55.054939 420331.34375 56.050171 601992.125 59.615231 203063.515625 62.8148 561455.125 62.81831 2682452.25 67.054718 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149.095306 718301.125 149.132278 4343476.5 150.058121 13516808.0 151.111588 1155616.75 157.101044 1055459.375 158.080658 2346238.0 159.116714 3521109.0 161.132248 2785223.5 163.111572 1720491.75 163.147903 2851898.25 165.127121 786899.5 171.116791 708566.9375 172.096588 797455.625 173.132324 1665895.125 175.147797 1620098.75 177.127045 4370170.5 177.163193 1195684.875 179.142929 325215.84375 184.096939 527894.75 185.132126 1091690.75 187.147629 2389151.5 189.163132 2114994.0 191.142731 1622815.625 199.147614 1518376.625 201.163589 1646802.75 203.142258 495278.4375 203.178909 1569656.125 205.158401 781983.1875 212.129089 324302.25 213.163467 2132639.25 215.178909 1442180.125 217.15799 599348.75 217.19458 1085611.25 226.14357 512559.40625 227.179703 1885659.75 229.195602 587158.6875 231.174225 606995.5 231.210541 417707.375 233.189346 417925.0 240.158081 460741.375 241.193741 1656104.0 243.210342 636002.8125 245.190521 430072.78125 245.224838 404044.5 252.159195 672441.0625 259.20578 692775.875 266.175049 401277.03125 267.210358 490807.6875 280.19101 311445.375 323.272644 5696873.0 334.238953 528316.75 341.283173 5018024.5 345.125366 241876.265625 416.314972 3161617.25 565.365845 50638044.0 565.551331 355497.46875 566.371155 1249164.125 577.907166 291939.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357795 PEPMASS=587.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5S/c1-19(5-10-27(34)32-18-28(35)36)23-8-9-24-22-7-6-20-17-21(33-26(29(37)38)13-16-39-4)11-14-30(20,2)25(22)12-15-31(23,24)3/h19-26,33H,5-18H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26+,30+,31-/m1/s1 INCHIAUX=BCOKFNWLQIUROR-HMXCLYQRSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357795 SCANS=367 51.300911 2427.981934 63.778172 2638.219238 65.260811 15682.520508 65.830544 2489.845215 75.696411 2549.753418 84.509789 2585.198242 92.550194 25912.429688 92.556374 3514.188721 98.021294 3531.289795 127.018707 7269.960449 130.065262 5460.563965 155.013474 15303.044922 172.040604 5712.910645 202.085403 5070.294434 289.684753 3133.064209 438.299286 7878.545898 455.324829 19495.994141 493.338623 18896.058594 509.94632 3851.026611 512.316956 12415.875977 555.32428 16688.533203 569.330933 5339.797852 587.348083 300779.9375 588.343262 5182.42041 END IONS BEGIN IONS TITLE=CCMSLIB00016357796 PEPMASS=548.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O5/c1-19(6-11-27(35)34-18-28(36)37)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(32)29(38)39)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,33H,4-18,32H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=JCFAFEQYVWAJII-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357796 SCANS=368 52.039261 35592.71875 55.05481 45145.875 60.933819 466819.40625 66.069656 37159.242188 67.055031 60666.585938 70.062141 69158.9375 70.065849 1554112.25 72.369232 47198.519531 76.039993 409586.3125 79.054626 55822.789062 81.070374 263323.96875 83.085953 80607.140625 88.773666 42488.324219 91.054703 43658.394531 92.548683 118787.671875 92.555077 131818.140625 93.070381 206833.296875 95.085968 391094.5625 105.07029 165377.015625 107.08596 330190.5 109.101303 264760.6875 111.080254 38522.246094 112.07576 40337.867188 115.0868 332468.25 116.07074 2198651.75 119.085381 184607.703125 121.101143 446080.5625 123.117081 78574.148438 131.085876 68371.507812 133.060959 100321.765625 133.10112 243210.84375 134.840897 39265.695312 135.116791 462275.25 137.097244 60019.527344 140.916748 47238.519531 143.086411 44670.171875 145.101334 175570.03125 147.116821 330974.03125 149.132324 315159.78125 151.111588 124726.390625 157.100708 65596.179688 158.081146 115675.195312 159.116425 360508.84375 161.132355 210113.671875 163.111542 145568.96875 163.148254 161894.984375 171.116562 81977.09375 173.132721 85531.804688 175.147415 66399.273438 177.127075 322773.15625 177.162537 64236.089844 178.224396 40139.855469 179.143539 47329.789062 187.14801 198796.40625 189.163727 120618.421875 191.143494 89948.828125 199.147751 62055.277344 201.163406 128748.460938 203.180069 80561.921875 213.163971 179946.890625 215.179016 105641.6875 217.194595 50232.722656 226.143112 55390.796875 227.178741 71208.320312 229.196625 54241.898438 234.058517 49768.5625 240.156921 43149.71875 241.195038 57723.996094 243.210464 55983.84375 255.209412 51693.1875 267.43631 43354.140625 323.272919 416770.71875 341.283325 418194.8125 398.304901 164081.8125 416.31488 284130.21875 433.341797 601486.1875 530.397522 258786.96875 531.379639 392436.9375 548.405334 8238742.5 549.411133 344852.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357797 PEPMASS=548.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O5/c1-19(6-11-27(35)34-18-28(36)37)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(32)29(38)39)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,33H,4-18,32H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=JCFAFEQYVWAJII-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357797 SCANS=369 50.294991 13644.925781 53.377178 12988.130859 55.054951 45543.875 55.259201 14520.452148 58.932499 25739.007812 59.041779 37778.109375 60.009941 14875.594727 60.930519 33984.960938 60.933811 334009.84375 61.507038 16271.068359 67.055061 109123.0 69.070442 41369.253906 70.065842 2099092.0 70.069199 26270.96875 76.039978 447805.71875 79.054649 76260.046875 79.610764 16178.092773 81.070457 354774.78125 83.086113 100006.851562 85.065453 25556.796875 91.041679 16867.677734 91.054497 53398.792969 92.547951 56254.972656 92.554443 89324.148438 93.070381 283372.3125 95.08033 32139.636719 95.08596 435516.8125 95.091087 12654.901367 97.065491 19479.337891 97.076332 40222.128906 97.101463 35449.765625 97.707657 19132.322266 105.070221 157494.28125 107.085747 409488.03125 109.101471 383679.21875 111.080658 36905.398438 111.899452 19062.787109 112.075867 36550.199219 115.086777 1069277.75 116.070763 2728775.25 119.085548 250038.703125 120.338783 19757.355469 121.101257 504559.4375 123.080528 42740.566406 123.116943 102568.210938 125.096008 35496.996094 131.085617 125558.679688 133.098648 372279.1875 135.079987 22826.552734 135.11673 628415.375 137.096603 59846.410156 137.132599 25732.404297 138.090866 20480.070312 139.121796 17304.119141 143.085449 49092.976562 145.101135 237469.46875 147.11673 298927.6875 149.095795 67734.078125 149.13237 385031.25 151.111771 72717.34375 157.100754 82770.84375 158.08107 185629.625 159.116608 328043.09375 160.117966 17876.935547 161.132324 229697.0625 163.111359 144376.078125 163.147781 214831.90625 165.127518 52251.433594 171.11676 69313.421875 172.096497 43749.78125 173.131958 174909.953125 175.110886 29185.666016 175.147888 182693.53125 177.127274 386884.21875 177.163452 102022.804688 179.14299 33845.683594 184.095993 30346.337891 185.132584 70470.195312 187.147949 200008.859375 189.163727 141861.984375 191.142517 145115.90625 191.179382 21605.488281 198.113525 18265.574219 199.147079 94741.023438 201.164368 116891.828125 203.17868 117121.867188 205.158829 52843.761719 212.128754 18507.398438 213.163651 227528.53125 215.179413 130739.59375 217.159622 24764.90625 217.195114 66647.351562 219.174194 46851.265625 227.178772 150369.171875 229.195572 42447.421875 231.174957 69608.195312 231.211075 28440.080078 233.190262 23840.679688 238.143265 21562.582031 240.159042 47697.28125 241.195419 119764.835938 243.210602 54698.59375 245.190186 51298.9375 252.159653 38136.148438 253.193588 20542.265625 254.175369 32601.013672 259.205719 26978.994141 266.174988 26321.775391 267.211487 27705.199219 280.192322 31657.169922 294.207062 38821.496094 306.206329 26639.347656 320.221588 23197.431641 323.272949 449085.375 341.283478 388074.0625 368.921967 19334.654297 416.315247 354596.375 433.343079 65425.398438 463.813965 22069.412109 530.39447 569265.8125 531.379395 625463.1875 548.40509 6275438.5 549.408447 174623.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016357798 PEPMASS=548.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O5/c1-19(6-11-27(35)33-18-28(36)37)23-9-10-24-22-8-7-20-17-21(34-26(29(38)39)5-4-16-32)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,34H,4-18,32H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=SREIDMASKZQTJI-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357798 SCANS=370 52.039261 35592.71875 55.05481 45145.875 60.933819 466819.40625 66.069656 37159.242188 67.055031 60666.585938 70.062141 69158.9375 70.065849 1554112.25 72.369232 47198.519531 76.039993 409586.3125 79.054626 55822.789062 81.070374 263323.96875 83.085953 80607.140625 88.773666 42488.324219 91.054703 43658.394531 92.548683 118787.671875 92.555077 131818.140625 93.070381 206833.296875 95.085968 391094.5625 105.07029 165377.015625 107.08596 330190.5 109.101303 264760.6875 111.080254 38522.246094 112.07576 40337.867188 115.0868 332468.25 116.07074 2198651.75 119.085381 184607.703125 121.101143 446080.5625 123.117081 78574.148438 131.085876 68371.507812 133.060959 100321.765625 133.10112 243210.84375 134.840897 39265.695312 135.116791 462275.25 137.097244 60019.527344 140.916748 47238.519531 143.086411 44670.171875 145.101334 175570.03125 147.116821 330974.03125 149.132324 315159.78125 151.111588 124726.390625 157.100708 65596.179688 158.081146 115675.195312 159.116425 360508.84375 161.132355 210113.671875 163.111542 145568.96875 163.148254 161894.984375 171.116562 81977.09375 173.132721 85531.804688 175.147415 66399.273438 177.127075 322773.15625 177.162537 64236.089844 178.224396 40139.855469 179.143539 47329.789062 187.14801 198796.40625 189.163727 120618.421875 191.143494 89948.828125 199.147751 62055.277344 201.163406 128748.460938 203.180069 80561.921875 213.163971 179946.890625 215.179016 105641.6875 217.194595 50232.722656 226.143112 55390.796875 227.178741 71208.320312 229.196625 54241.898438 234.058517 49768.5625 240.156921 43149.71875 241.195038 57723.996094 243.210464 55983.84375 255.209412 51693.1875 267.43631 43354.140625 323.272919 416770.71875 341.283325 418194.8125 398.304901 164081.8125 416.31488 284130.21875 433.341797 601486.1875 530.397522 258786.96875 531.379639 392436.9375 548.405334 8238742.5 549.411133 344852.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357799 PEPMASS=548.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O5/c1-19(6-11-27(35)33-18-28(36)37)23-9-10-24-22-8-7-20-17-21(34-26(29(38)39)5-4-16-32)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26,34H,4-18,32H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=SREIDMASKZQTJI-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357799 SCANS=371 50.294991 13644.925781 53.377178 12988.130859 55.054951 45543.875 55.259201 14520.452148 58.932499 25739.007812 59.041779 37778.109375 60.009941 14875.594727 60.930519 33984.960938 60.933811 334009.84375 61.507038 16271.068359 67.055061 109123.0 69.070442 41369.253906 70.065842 2099092.0 70.069199 26270.96875 76.039978 447805.71875 79.054649 76260.046875 79.610764 16178.092773 81.070457 354774.78125 83.086113 100006.851562 85.065453 25556.796875 91.041679 16867.677734 91.054497 53398.792969 92.547951 56254.972656 92.554443 89324.148438 93.070381 283372.3125 95.08033 32139.636719 95.08596 435516.8125 95.091087 12654.901367 97.065491 19479.337891 97.076332 40222.128906 97.101463 35449.765625 97.707657 19132.322266 105.070221 157494.28125 107.085747 409488.03125 109.101471 383679.21875 111.080658 36905.398438 111.899452 19062.787109 112.075867 36550.199219 115.086777 1069277.75 116.070763 2728775.25 119.085548 250038.703125 120.338783 19757.355469 121.101257 504559.4375 123.080528 42740.566406 123.116943 102568.210938 125.096008 35496.996094 131.085617 125558.679688 133.098648 372279.1875 135.079987 22826.552734 135.11673 628415.375 137.096603 59846.410156 137.132599 25732.404297 138.090866 20480.070312 139.121796 17304.119141 143.085449 49092.976562 145.101135 237469.46875 147.11673 298927.6875 149.095795 67734.078125 149.13237 385031.25 151.111771 72717.34375 157.100754 82770.84375 158.08107 185629.625 159.116608 328043.09375 160.117966 17876.935547 161.132324 229697.0625 163.111359 144376.078125 163.147781 214831.90625 165.127518 52251.433594 171.11676 69313.421875 172.096497 43749.78125 173.131958 174909.953125 175.110886 29185.666016 175.147888 182693.53125 177.127274 386884.21875 177.163452 102022.804688 179.14299 33845.683594 184.095993 30346.337891 185.132584 70470.195312 187.147949 200008.859375 189.163727 141861.984375 191.142517 145115.90625 191.179382 21605.488281 198.113525 18265.574219 199.147079 94741.023438 201.164368 116891.828125 203.17868 117121.867188 205.158829 52843.761719 212.128754 18507.398438 213.163651 227528.53125 215.179413 130739.59375 217.159622 24764.90625 217.195114 66647.351562 219.174194 46851.265625 227.178772 150369.171875 229.195572 42447.421875 231.174957 69608.195312 231.211075 28440.080078 233.190262 23840.679688 238.143265 21562.582031 240.159042 47697.28125 241.195419 119764.835938 243.210602 54698.59375 245.190186 51298.9375 252.159653 38136.148438 253.193588 20542.265625 254.175369 32601.013672 259.205719 26978.994141 266.174988 26321.775391 267.211487 27705.199219 280.192322 31657.169922 294.207062 38821.496094 306.206329 26639.347656 320.221588 23197.431641 323.272949 449085.375 341.283478 388074.0625 368.921967 19334.654297 416.315247 354596.375 433.343079 65425.398438 463.813965 22069.412109 530.39447 569265.8125 531.379395 625463.1875 548.40509 6275438.5 549.408447 174623.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016357800 PEPMASS=581.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O5/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-20-25(15-17-34(24,2)29(26)16-18-35(27,28)3)37-30(33(41)42)19-23-7-5-4-6-8-23/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,24-,25?,26+,27-,28+,29+,30?,34+,35-/m1/s1 INCHIAUX=RSXBVNVBZCQBGR-GFSLYYQPSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357800 SCANS=372 50.926418 73742.398438 55.055 94036.351562 64.599251 438270.0 67.054832 262774.3125 69.070221 97048.179688 75.637787 80366.890625 76.039917 1303454.375 78.986153 88281.210938 79.054626 269292.65625 81.070503 952282.375 83.086082 146796.9375 91.054733 266827.84375 91.421066 75457.210938 92.549751 550399.875 92.555992 198490.96875 93.070259 843924.9375 95.085876 1012188.125 103.054367 290928.71875 105.070084 621534.3125 107.049522 133313.203125 107.085762 1262358.375 109.101463 1040191.9375 111.080383 123645.71875 117.069847 99095.421875 119.085899 605743.3125 120.080856 8828108.0 120.093437 126281.015625 121.101196 1238945.125 121.10923 120833.851562 123.080719 170719.8125 123.116707 378157.53125 129.069473 80835.703125 131.049026 317496.34375 131.085449 363779.875 133.101151 683753.5625 135.11673 1418925.5 137.0961 150734.875 137.13237 93065.046875 143.085358 128645.3125 145.101135 661772.625 147.116547 914032.5625 149.05957 294809.15625 149.095932 160002.21875 149.132355 1066436.5 151.111786 255347.984375 157.101105 268681.875 158.080994 576404.625 159.116287 794284.75 161.132462 647991.9375 163.111725 419121.5 163.147903 672440.25 165.127029 222694.8125 166.071701 177910.90625 166.086014 6778652.0 166.100479 187788.703125 171.116699 315875.6875 172.096588 156891.78125 173.131989 417548.84375 175.147659 451829.03125 177.12709 1082589.5 177.163498 359163.96875 185.13266 290840.0625 187.148392 432255.3125 189.163864 414231.71875 191.142654 300741.6875 199.148163 226151.4375 201.163864 362240.03125 203.178741 411926.28125 205.159302 135959.265625 213.163391 635527.125 215.178925 289848.6875 217.157974 110907.953125 217.196045 225053.46875 218.360992 76228.578125 219.174164 94072.226562 226.143143 187927.34375 227.179443 358946.5 229.195282 200303.015625 231.172882 202101.09375 231.210098 178392.59375 238.142471 103169.007812 240.158661 222686.171875 241.195251 359347.625 243.211319 116600.171875 245.190002 123531.984375 252.159164 261779.0625 266.174011 226802.625 280.190002 127482.140625 294.206024 111321.578125 306.206604 100953.640625 313.290527 89383.070312 323.2724 1911624.75 334.23645 117002.859375 341.28299 1705285.375 416.315643 1553392.875 466.178711 88512.539062 581.394043 7779943.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357801 PEPMASS=581.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O5/c1-22(9-14-31(38)36-21-32(39)40)27-12-13-28-26-11-10-24-20-25(15-17-34(24,2)29(26)16-18-35(27,28)3)37-30(33(41)42)19-23-7-5-4-6-8-23/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,24-,25?,26+,27-,28+,29+,30?,34+,35-/m1/s1 INCHIAUX=RSXBVNVBZCQBGR-GFSLYYQPSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357801 SCANS=373 50.549629 38772.34375 54.901779 36592.699219 55.055069 53235.550781 64.599228 201389.140625 67.054703 78138.773438 69.07019 50292.214844 69.461678 47174.226562 76.039993 433981.09375 79.055008 79182.851562 81.070503 256781.03125 82.321533 41693.761719 83.085854 141719.1875 87.684601 41435.710938 90.217789 54883.179688 92.552383 331587.21875 93.070282 229858.78125 95.085899 411759.8125 103.054512 94938.0625 105.070168 154414.25 107.085716 387880.125 109.101448 195168.84375 110.166512 44342.507812 112.076019 58725.089844 115.669083 53012.359375 119.085487 248133.328125 119.291191 44070.664062 120.080833 1847471.375 121.101341 368132.71875 123.116608 88684.085938 131.085281 117493.40625 133.10112 307142.3125 135.080307 51401.179688 135.11676 485866.125 145.100983 245702.8125 147.11618 261876.375 149.132202 279678.1875 151.111267 142775.203125 157.101471 92331.679688 158.081345 144016.421875 159.116348 334960.5625 161.132172 182781.390625 163.111435 106549.492188 163.147491 253929.109375 166.071625 62334.273438 166.085983 1693789.625 171.116333 87222.453125 173.132538 148070.578125 175.147263 102872.695312 177.127121 361990.3125 177.163483 118375.179688 185.132706 57734.9375 187.148407 158083.5625 189.128036 48418.25 189.164062 195399.296875 191.142624 137189.59375 199.147446 68989.148438 201.16391 97343.601562 203.179153 114931.46875 205.158035 54991.4375 213.163101 268931.46875 215.178619 88161.898438 217.159897 47267.335938 217.194931 82678.132812 227.178329 125702.226562 229.196289 66969.0625 240.159103 54432.324219 241.194824 123880.867188 252.158325 84816.742188 254.175262 50327.007812 259.204651 67239.289062 294.065979 54599.914062 323.272888 387565.15625 341.282898 412629.65625 416.315826 363092.0 448.924438 56197.523438 460.159119 56623.183594 581.393921 3386170.5 582.401978 70422.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016357802 PEPMASS=531.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=NECFIDNKSQAEQJ-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357802 SCANS=374 50.819679 11679.776367 59.042 12409.645508 67.054893 4574.311523 70.065773 4694.381348 72.04509 8553.970703 72.081367 3700.876709 74.097107 342471.125 74.100693 3442.733643 76.040207 3858.278809 81.070358 9665.180664 85.065514 5067.053711 86.060593 3155.814453 92.55191 33858.804688 93.070282 8820.77832 95.086014 11516.230469 97.065163 4386.194824 100.076027 51344.898438 105.070251 15105.373047 107.085953 13414.774414 109.064667 3562.213867 109.101303 9257.779297 111.08033 3350.075439 114.055023 4487.570312 115.16658 2557.306152 116.070877 6965.44873 119.085442 15709.587891 121.101227 13169.104492 123.116821 7507.569824 125.096573 3832.594238 128.106903 7512.187012 129.070679 3697.067627 130.065338 6146.512695 131.085449 9707.767578 133.100861 14894.99707 135.116562 16603.710938 139.690247 2763.513916 142.123077 8118.504395 143.085709 9784.496094 144.080856 3678.989258 145.101196 18175.523438 147.116852 16044.136719 149.132614 5918.612305 152.827377 2964.878174 155.084778 3114.239014 156.080826 5044.761719 156.138092 63025.15625 157.101166 13065.835938 158.060593 5684.10791 159.116669 27611.902344 160.075806 4036.540771 161.132278 17909.347656 170.15332 7591.635254 171.117004 9559.166992 173.107742 6292.134277 173.132202 13337.780273 174.091171 10151.712891 175.148682 6344.588867 177.128006 7907.981445 177.908478 3120.793213 182.153854 6126.595215 183.116074 4061.341309 185.13266 13337.880859 187.148285 11394.806641 189.127808 3905.596191 191.144562 3645.259521 196.170319 3711.297363 197.133224 5818.08252 199.1483 12832.352539 201.16333 3920.5979 209.132812 5348.476562 210.184464 4762.963379 211.148575 5397.236816 213.163849 10463.223633 224.201553 8149.833496 227.180008 5440.122559 236.200302 5469.860352 239.179535 3802.963135 250.216476 5611.240234 278.453979 3137.549072 288.230896 3616.867188 319.242157 6577.421875 332.293304 3530.941162 337.250916 14397.099609 355.263672 7094.338867 384.28949 9795.166016 400.362183 3386.801514 402.295868 3622.469482 410.341125 27927.160156 412.286011 10336.457031 414.37439 4595.397949 416.554138 3213.188232 428.290558 4141.187012 428.300507 2366.002197 428.351654 174111.15625 429.386505 4764.054688 430.295685 6332.966309 439.370911 10345.810547 441.382965 8039.190918 457.313965 4545.768555 457.377991 244536.203125 458.381287 5240.184082 485.374664 24152.513672 490.321381 3755.318115 503.383942 51053.5625 513.370911 29299.761719 531.380371 287209.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016357803 PEPMASS=531.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=NECFIDNKSQAEQJ-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357803 SCANS=375 53.907459 80423.742188 55.055012 207619.703125 59.038769 224151.453125 59.041962 2348735.0 59.71302 97275.015625 67.055 526195.75 68.042542 90429.4375 68.256142 99309.046875 69.07058 185584.796875 70.065857 4481675.5 76.035629 111585.539062 76.039993 2119194.25 76.696732 87581.21875 77.398773 104847.109375 79.054787 365233.5625 81.070442 1636729.375 83.086128 578274.6875 91.054703 309797.3125 92.548187 338383.5625 92.554802 384432.15625 93.070358 1487956.875 95.080528 114219.265625 95.086037 1999532.125 97.065193 147944.125 97.101517 155103.390625 105.070297 670847.75 107.08577 2363445.75 109.101463 1851211.875 111.080727 317228.53125 112.075691 223735.640625 116.070793 13319030.0 117.069847 134515.734375 119.085617 1184103.0 121.101341 2142239.25 123.080513 223765.84375 123.117157 598883.625 125.095421 192878.09375 131.085495 570224.375 132.842255 156062.546875 133.101028 1636046.75 133.110016 183058.375 135.080841 188109.09375 135.11676 2808033.75 137.09613 238853.15625 137.13179 139047.109375 138.090927 179821.859375 143.085693 290382.65625 145.101013 1102468.5 147.116562 1589164.375 147.126953 150308.546875 149.096207 337081.21875 149.132431 2113995.25 150.985611 113112.890625 151.111328 413595.0 157.100998 358917.71875 158.081299 744346.625 159.116791 1691735.75 161.132233 1386137.0 163.111374 1057853.125 163.147751 1374493.0 165.127243 306926.875 171.116791 419467.5 172.096649 273180.34375 173.132294 874471.3125 175.147781 720998.4375 177.127106 2382544.5 177.163574 481127.3125 179.143463 221752.328125 184.096786 151945.484375 185.13237 362889.53125 187.147858 898371.3125 189.163452 973116.3125 191.142868 619924.6875 199.147873 579819.4375 201.164261 664840.75 203.179565 597761.125 205.157944 205934.109375 213.163589 986522.8125 215.179138 617083.6875 217.158401 179337.546875 217.193924 230815.59375 219.173111 177772.796875 227.179321 499374.15625 229.195251 194960.21875 230.929184 107780.9375 231.174103 401578.78125 240.159592 128325.9375 241.194702 556435.875 243.211517 252923.96875 245.190842 207200.75 252.159286 254371.6875 255.21167 122801.617188 257.227875 123013.40625 259.205994 181409.390625 273.664154 126657.445312 299.272461 151941.203125 323.27301 1759722.75 341.283112 1198375.25 409.598602 117795.132812 416.316528 642979.125 432.468109 110999.65625 456.347687 708083.9375 485.370605 650675.9375 487.37207 130905.554688 513.369019 150564.65625 531.378662 43794916.0 532.385498 294214.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016357804 PEPMASS=531.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=NECFIDNKSQAEQJ-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357804 SCANS=376 50.00029 32520.314453 53.039631 43748.242188 54.933411 31050.898438 55.01873 41698.671875 55.05513 230206.796875 55.057461 34744.484375 59.037048 55391.136719 59.03875 245933.921875 59.042049 1625025.0 63.527821 37370.632812 67.054947 466905.59375 69.070633 235192.75 70.065849 6398615.5 70.068993 74909.273438 76.035599 89497.5 76.03997 1987376.0 76.04335 23028.523438 77.81749 40488.523438 79.054863 351939.03125 81.070488 1575968.125 81.075417 62884.667969 83.049477 43300.570312 83.086037 461271.1875 85.065323 120425.90625 91.054512 272621.3125 92.55217 199014.828125 93.070396 1032152.5 93.075981 83577.203125 95.04969 51914.070312 95.079712 57705.105469 95.081352 40990.183594 95.085922 1966412.375 97.065102 121298.96875 97.101784 133808.640625 97.963203 40191.792969 105.070137 869997.0625 105.07695 63544.003906 107.078293 43998.855469 107.0858 2052726.875 109.065178 155773.46875 109.101387 1591619.125 109.108902 66504.78125 111.08062 180278.546875 112.076134 165226.390625 114.055191 120058.09375 116.054062 93808.148438 116.070763 14883601.0 116.087517 53645.25 117.070297 126716.734375 119.085587 1119547.0 121.094849 48182.242188 121.101273 2226913.0 121.110207 73200.757812 123.080353 215414.96875 123.116966 505163.25 125.096237 109737.96875 126.091293 75324.132812 127.579491 44403.160156 129.069626 52161.890625 131.085449 515321.4375 132.841995 63806.652344 133.101074 1294908.125 135.080597 123027.257812 135.106094 64826.0625 135.116699 2346902.25 137.095673 214135.453125 137.132233 140791.546875 138.091339 173549.015625 143.085632 181731.875 144.093262 73858.648438 145.10112 910684.4375 147.080505 52269.136719 147.116608 1460491.125 147.128326 63057.0625 149.095917 208003.015625 149.132263 1798573.0 151.111893 354376.0625 152.107361 75928.023438 156.065155 95479.203125 157.101166 434130.5625 158.081116 840737.625 159.1035 80867.914062 159.116638 1626812.75 161.132324 1081848.5 163.111542 625080.125 163.147842 1133346.75 165.127151 284773.21875 171.116699 408241.0 172.096878 173528.40625 173.132294 865758.9375 175.111771 108764.726562 175.148132 560845.125 177.115219 32027.298828 177.127167 2023262.375 177.162964 425119.71875 179.143265 209194.515625 184.097092 194836.96875 185.132431 407535.9375 186.112503 147710.671875 187.148224 731234.0625 189.127014 102997.984375 189.163559 766596.875 191.14267 643754.125 191.180145 76252.851562 193.158722 73220.617188 198.113037 127307.164062 199.147766 344378.15625 200.12912 59898.066406 201.163834 550309.6875 203.142853 95473.015625 203.179214 476922.6875 205.158707 285873.25 207.173737 69220.773438 210.112579 45800.796875 211.147903 53635.277344 212.128311 131876.4375 213.163467 769102.375 214.143204 96494.882812 215.179108 448668.09375 217.158875 207124.140625 217.194565 420372.34375 219.174286 158465.09375 224.128006 64854.398438 226.143372 167740.265625 227.178802 622643.3125 229.195465 188172.796875 231.174057 359183.5 231.210556 183834.203125 233.189758 139776.09375 238.143539 120928.601562 239.180878 64158.703125 240.159088 165835.84375 241.194382 479801.5 243.211029 161017.4375 245.189194 302273.84375 252.025314 46391.359375 252.158508 285979.84375 253.192902 57181.371094 254.176086 107150.070312 255.210251 77403.601562 259.20636 122359.429688 266.174835 158488.265625 267.210846 107477.28125 280.189575 73084.203125 281.226379 84821.382812 294.207306 86121.085938 297.257416 52704.308594 299.272949 118192.976562 306.206543 118249.335938 308.222198 88481.546875 320.22287 119150.71875 323.272339 1663621.75 334.234985 74860.742188 341.283295 1411280.0 341.325134 87617.265625 344.512177 51110.710938 416.315094 804906.6875 485.373016 94261.054688 531.378662 30458922.0 531.440674 490172.9375 531.506775 166036.125 531.546021 207304.34375 532.379761 298550.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016357805 PEPMASS=531.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=NECFIDNKSQAEQJ-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357805 SCANS=377 56.31197 2346.145508 59.039169 5800.566406 59.041969 12888.220703 62.521671 2367.117188 67.054802 3035.671631 70.065681 3365.450195 72.044907 4734.990723 74.097107 75979.234375 76.039757 8677.65332 77.214767 3267.733887 81.070412 6609.733887 84.044823 2787.780029 85.065163 4635.442871 91.054901 2961.885498 92.553123 13951.673828 93.070137 10611.767578 95.085938 4513.138184 98.061096 3064.237549 100.076103 21853.830078 104.071198 4135.448242 105.070084 6427.084961 105.706329 2687.708496 107.085617 8859.583984 109.101212 7636.268555 116.070732 8582.447266 119.085129 6633.327637 121.101418 6274.430664 123.117401 2888.38916 128.107162 2998.053711 130.064987 7099.396973 131.085678 4022.052246 132.101334 19499.757812 133.101135 9480.118164 135.116516 10287.017578 143.084641 3189.022705 145.100967 10456.609375 147.116638 6899.071777 149.132065 6940.937012 156.08078 12235.720703 156.138351 12915.818359 158.059967 42109.222656 158.15332 3497.056396 159.076691 6898.054688 159.116989 8014.835449 161.094666 2913.942139 161.132309 9261.929688 170.154739 3497.919189 171.11702 6360.448242 173.107758 5541.871094 173.132828 4454.149414 175.086807 32962.789062 175.147934 3364.528076 176.07077 37106.996094 187.148376 3617.218018 189.164093 3589.905029 199.148285 4295.322754 201.162582 3748.379395 203.180038 3804.347412 249.588989 3286.912842 341.282593 6670.905273 358.309906 7411.405762 416.316681 6604.370605 428.31546 4095.062744 459.356628 6380.810059 485.336456 45203.449219 487.383179 3115.206543 490.392151 4832.680664 499.359344 5074.499023 503.339844 4044.148438 531.376892 299152.46875 532.374756 5435.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016357806 PEPMASS=553.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O5/c1-19(6-11-27(34)32-18-28(35)36)23-9-10-24-22-8-7-20-17-21(33-16-4-5-26(33)29(37)38)12-14-30(20,2)25(22)13-15-31(23,24)3/h19-26H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=NECFIDNKSQAEQJ-HCGYVMMSSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357806 SCANS=378 51.423481 2196.417725 51.704472 2321.868896 54.525261 2175.800537 55.1996 2372.736572 55.677952 2332.481445 61.48447 4684.68457 63.57814 2259.130859 69.028999 2450.665039 69.622368 2439.94458 72.922417 2578.219971 73.318443 2941.946533 76.040024 4327.477539 78.663437 2661.927002 90.468231 2518.602539 92.553062 16443.091797 95.085693 3638.67627 107.085739 4992.67627 126.060753 2703.795654 129.349762 3038.727295 130.064865 7270.877441 131.085724 4070.69458 135.117599 3262.63623 145.099899 4157.304199 146.059494 3890.862549 146.096039 6101.980469 147.116409 3164.130615 147.425095 2809.003174 158.0961 5119.235352 159.116364 3231.05835 160.112061 6058.09668 172.110245 3278.602051 174.090729 3962.741699 186.054016 3525.307373 200.069611 6949.75293 202.085693 4943.363281 218.080414 3795.864502 278.191528 3035.83374 355.262177 3309.183105 360.546295 2974.963623 404.292603 17101.445312 461.310516 3606.86084 476.337219 4226.378418 479.325867 39591.78125 507.28656 11817.073242 553.36731 85518.3125 554.365845 4531.916992 565.363098 3848.481934 END IONS BEGIN IONS TITLE=CCMSLIB00016357807 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6/c1-17(4-9-25(33)30-15-26(34)35)21-7-8-22-20-6-5-18-14-19(31-24(16-32)27(36)37)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=KJSOBOHOTUHWFH-IFQAWXPXSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357807 SCANS=379 52.64909 5625.107422 57.92841 20562.328125 60.045212 57405.347656 67.054779 10696.764648 76.040031 81358.359375 79.054604 8691.604492 81.070412 52600.449219 83.086182 8629.84375 85.065392 11512.40332 88.039864 139359.609375 91.054611 8196.191406 92.549263 36485.933594 92.895844 6919.339355 93.070518 37534.078125 95.086014 54914.140625 96.840874 7238.44873 97.10154 7427.975586 105.070168 34999.886719 106.050209 121497.148438 107.085777 63345.699219 109.101692 43247.316406 110.295883 8607.553711 112.076279 11541.301758 119.0858 41564.148438 121.101357 61873.640625 123.080551 11463.524414 123.117104 11524.31543 126.09156 7346.460938 131.085342 20435.574219 133.101089 50851.199219 135.116562 58443.570312 138.091171 9472.448242 145.101028 35281.5625 147.116226 55041.15625 149.132111 57575.65625 151.111801 19445.955078 157.101288 21954.664062 158.081223 25669.712891 159.11673 65168.328125 161.132385 52427.546875 163.111542 18948.017578 163.147903 29484.533203 169.101776 8654.693359 173.132843 32278.167969 175.148041 34932.882812 177.127304 32704.345703 185.132385 15642.391602 187.148315 43046.042969 189.126709 10741.961914 189.163498 30644.572266 191.143433 13613.759766 195.889786 7772.831543 199.147293 14108.487305 201.163513 26033.431641 203.179825 22183.746094 205.158783 9053.242188 213.163177 40081.960938 215.179398 31355.507812 217.157516 13565.287109 217.193863 15826.635742 227.17923 27979.308594 229.194824 12964.908203 239.179077 10981.917969 241.193436 20674.316406 245.189758 10193.515625 252.157089 12633.568359 255.210449 10130.112305 266.176636 11998.928711 320.220337 10112.685547 323.273346 97801.671875 341.283234 103635.945312 353.212372 9097.514648 353.283051 17668.908203 416.315094 190539.203125 428.315247 35758.140625 450.03598 8665.594727 457.341461 10763.742188 503.348114 142236.828125 521.357666 415987.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016357808 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O6/c1-17(4-9-25(33)30-15-26(34)35)21-7-8-22-20-6-5-18-14-19(31-24(16-32)27(36)37)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=KJSOBOHOTUHWFH-IFQAWXPXSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357808 SCANS=380 55.055031 96356.757812 55.927219 60899.988281 57.925468 50713.546875 57.92852 490996.125 60.04245 51895.179688 60.0452 721402.875 67.051903 28338.693359 67.055008 242889.484375 69.070374 119848.726562 69.640533 33855.875 72.435928 26479.554688 72.895317 27594.904297 76.039978 1454410.375 79.054787 188476.015625 81.06604 59455.003906 81.070427 701702.0625 83.085991 167059.890625 85.06543 156765.828125 85.164909 29883.164062 88.039833 1885764.5 88.044411 27216.150391 91.054657 159127.453125 92.552353 176473.5625 93.070374 529762.8125 95.049187 39384.273438 95.08596 961043.5625 97.065437 52943.628906 97.101387 62150.753906 105.070183 451429.125 106.050194 1206106.5 107.085793 1138521.625 109.101486 835121.5625 111.08065 91913.601562 112.075638 63559.785156 117.070038 77915.476562 119.085663 623052.9375 121.101334 1083312.375 123.08062 130918.6875 123.116539 193637.828125 125.096169 85941.273438 131.085587 314179.5 132.557114 36969.71875 133.101135 760536.5 135.080643 46472.324219 135.116669 1280436.125 137.095978 104672.492188 137.132172 83998.507812 141.221786 34075.699219 143.085648 94947.46875 145.101089 572286.25 147.116577 849863.4375 149.095993 109250.742188 149.132355 964045.625 151.11145 217110.1875 154.004044 32947.183594 156.065491 58846.761719 157.101105 167483.296875 158.08107 540186.8125 159.116653 879439.0 159.126938 26698.933594 161.132385 774490.25 163.111389 356154.0625 163.147919 559930.1875 165.127197 145367.8125 169.100876 36762.578125 171.116226 169427.609375 172.096451 120737.617188 173.131989 545621.1875 175.111649 96804.953125 175.147934 460097.4375 177.127213 888142.625 177.162888 272776.25 179.142746 103537.523438 184.096466 61340.863281 185.132248 289481.28125 186.112274 85176.3125 187.147949 437923.78125 189.127243 84447.226562 189.163513 506090.25 191.143066 353124.9375 191.179672 45960.359375 193.159256 50422.589844 198.113312 34128.164062 199.147812 279154.5 201.163605 266046.28125 203.142548 70965.445312 203.179459 293199.3125 205.158066 182934.0 211.147324 102204.382812 212.127457 73610.039062 213.163467 536912.5 215.179306 354772.21875 217.158295 100184.203125 217.194534 192830.078125 219.1754 65710.398438 225.164429 80525.359375 226.144135 107694.882812 227.178879 403729.28125 229.195038 235384.28125 231.174698 184991.03125 231.210159 79331.890625 238.14386 116037.1875 239.179535 69687.523438 240.159073 124944.640625 241.194229 371598.84375 243.210602 147876.078125 245.190262 145108.671875 252.159027 239717.828125 253.193802 90092.804688 254.175705 87050.632812 255.209915 92044.109375 259.204834 126893.9375 266.175171 121142.109375 267.211212 173260.6875 280.191071 72555.835938 281.225189 54883.402344 285.219818 54958.578125 294.206329 79547.46875 297.259918 58851.667969 299.272797 66030.546875 306.207611 82838.632812 320.221191 81125.90625 323.272919 1619011.5 334.236908 52475.710938 335.27301 122491.578125 341.283234 1574696.75 341.324799 65545.914062 353.283417 157080.28125 360.251923 39648.777344 398.302856 38358.070312 400.323151 41150.367188 416.315369 2146291.5 428.314728 374467.90625 446.325195 67116.390625 457.342712 42894.097656 475.35083 40127.902344 503.347351 1290419.5 521.196472 62276.320312 521.35791 9237682.0 522.362061 175888.734375 537.739929 40819.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016357809 PEPMASS=535.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1 INCHIAUX=CDUOUBSOKYBCCX-PNCJYRKTSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357809 SCANS=381 52.732159 22518.613281 53.042469 20819.283203 55.055061 26029.429688 56.050171 62068.058594 56.638592 21459.402344 59.485802 209114.8125 59.488331 25466.011719 62.433262 21082.666016 67.054863 80412.734375 69.070427 42522.671875 72.081352 60405.734375 74.057121 31964.810547 74.060783 345158.6875 75.96492 24022.642578 76.040001 486842.1875 78.446091 23360.509766 79.054688 62071.726562 81.066963 24608.257812 81.070534 274757.5 83.085876 88699.914062 84.044823 25226.765625 85.064987 37817.089844 90.51561 25003.455078 91.054611 70188.03125 92.550507 173116.0 93.070183 206589.484375 95.085968 383526.875 99.150932 22626.880859 102.055252 347040.1875 105.070198 135713.0625 107.085831 417067.15625 109.064919 27279.412109 109.10141 296262.59375 111.080498 40325.609375 112.076141 27098.929688 118.086304 114912.703125 119.085167 230980.28125 120.065643 1296713.5 120.074364 54068.585938 121.101212 411920.0625 123.080658 62972.78125 123.116707 103130.164062 125.09565 24067.265625 129.458054 28211.835938 131.085419 158092.546875 133.101242 273973.53125 135.11673 522684.46875 137.095718 40703.792969 137.132355 32152.775391 143.085815 58126.46875 145.101181 234640.578125 147.116486 405920.25 149.095886 44524.027344 149.132492 366122.25 151.111511 107550.8125 152.107346 35583.835938 157.100815 78282.234375 158.081345 162349.8125 158.433472 26193.212891 159.116745 349606.625 161.132492 251317.984375 163.11174 149960.34375 163.147736 312934.8125 165.127777 55799.738281 171.116577 108724.375 172.095886 32966.207031 173.13205 192884.984375 175.110779 24611.677734 175.14827 143769.0 177.127258 417386.75 177.163483 116786.539062 179.142303 41673.738281 184.096954 40184.167969 185.131973 76544.390625 187.147476 207797.0 189.163879 124385.015625 191.142792 137798.53125 198.111755 29565.630859 199.148392 91738.492188 201.163025 116189.984375 203.178482 153667.421875 204.183716 31672.039062 205.158401 65159.371094 213.163773 160352.203125 215.178818 80741.007812 217.158401 45986.300781 217.194595 105150.414062 219.174728 56098.382812 227.179901 142834.609375 228.160645 34204.011719 229.194656 56026.824219 231.173798 77661.234375 231.210129 42997.667969 238.142349 33408.101562 240.159088 69462.59375 241.195755 119365.132812 243.210327 40687.613281 245.19014 39378.835938 252.158401 77253.625 254.175369 50689.78125 259.205963 41560.253906 267.211395 31704.785156 280.189758 39812.320312 299.27179 34459.042969 320.221497 51329.097656 323.272522 625315.5625 324.275482 55499.925781 325.277954 38033.429688 341.283691 540807.25 343.29071 39821.015625 416.315796 502674.40625 418.321442 60134.238281 489.363464 42676.859375 517.354736 123017.945312 535.373474 4145218.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357810 PEPMASS=535.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1 INCHIAUX=CDUOUBSOKYBCCX-PNCJYRKTSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357810 SCANS=382 50.914951 30357.822266 53.468609 31403.589844 55.055019 143456.109375 56.04784 52743.894531 56.05032 509582.15625 59.482658 78413.476562 59.485882 603857.8125 67.054977 487809.875 67.690063 33586.875 69.070633 140649.96875 74.060753 2414893.25 76.040024 1959400.875 78.103333 37550.53125 79.054993 250249.328125 81.065643 48555.136719 81.070473 1307982.0 81.073959 20798.664062 83.086143 357909.53125 84.044884 55054.507812 85.065323 203284.34375 91.054657 286721.71875 92.547737 93567.125 92.553993 191876.5625 93.064461 46054.714844 93.07032 967327.5 95.085983 1823105.25 95.092239 57764.402344 97.065048 72926.578125 97.101646 112197.132812 102.048439 73886.632812 102.055313 2237696.75 102.062332 62068.144531 105.070168 696852.4375 107.085854 1733384.5 107.093307 47212.285156 109.064987 98830.671875 109.101486 1199612.875 111.080658 178510.6875 112.075829 107181.0 114.054993 54788.976562 117.070107 136227.875 119.08567 1025962.125 120.065643 8480403.0 121.063141 45959.449219 121.101303 1893574.625 123.080627 162558.75 123.116913 414973.0 123.489677 49313.894531 125.096222 153414.59375 126.091293 70647.679688 127.075546 47508.785156 129.070511 60175.980469 131.085632 512192.75 133.101044 1223619.875 133.840973 38780.695312 135.080765 121067.148438 135.106079 66683.703125 135.11673 2436264.25 135.127518 47351.886719 136.120941 47825.449219 137.095703 201997.5625 137.132187 164196.53125 138.091232 152769.09375 143.085739 188057.203125 145.10112 914983.5625 147.116669 1282168.0 149.096085 253032.734375 149.12233 34973.40625 149.132339 1760558.75 151.111618 445288.84375 151.148117 102107.171875 152.106644 80899.28125 154.363235 38489.300781 156.065384 43292.335938 157.101013 322508.78125 158.081055 829438.5 159.116669 1445618.375 161.0961 90573.835938 161.132309 1133687.875 161.14505 81853.046875 163.111801 614915.5 163.147903 1149439.375 165.127411 289743.875 166.121628 55597.472656 169.100555 56559.105469 171.116898 329692.1875 172.096344 233019.21875 173.132217 741221.25 175.112106 90165.3125 175.147949 697252.4375 177.127167 1649459.125 177.163605 567781.6875 179.143036 209439.75 184.097168 130046.484375 185.132629 319964.25 186.112762 120487.1875 187.148026 898755.0625 189.127762 132716.609375 189.163757 775817.6875 191.142731 639094.625 191.179153 90411.765625 193.159576 51645.917969 198.112808 94265.820312 199.148071 517182.625 201.163574 595810.4375 203.143112 121032.976562 203.179108 603451.5625 205.158752 337505.46875 210.113541 56704.613281 211.147568 57712.746094 212.127945 148393.765625 213.163452 949386.9375 214.142563 46464.976562 215.179443 457608.40625 217.15918 181014.28125 217.194946 460129.75 219.174377 177542.65625 224.128189 86959.210938 225.162933 54040.0 225.257721 40709.414062 226.14389 243007.390625 227.179031 698409.8125 229.194672 270779.0625 231.17424 411776.15625 231.210587 153643.4375 233.190292 99727.65625 238.143829 231361.734375 240.158737 293485.75 241.194931 617270.6875 243.21022 238234.578125 245.189758 301440.0 245.227539 69911.6875 247.205597 76130.070312 252.158783 413642.71875 253.195496 44315.039062 254.174759 221949.65625 255.210403 72013.609375 257.2258 59068.695312 259.205933 165307.3125 266.174225 214303.890625 267.211243 149975.734375 268.18985 114714.195312 280.189758 127624.265625 281.226654 123493.171875 283.24176 69040.679688 292.191345 59331.058594 294.206757 177145.671875 297.258057 120551.570312 299.27298 69968.453125 306.206451 173059.65625 308.220245 92044.859375 313.287689 50763.035156 320.22229 172098.015625 323.272858 2742163.0 324.276978 64959.433594 334.238342 162998.78125 341.283508 2469461.25 416.258118 87638.507812 416.315521 2752037.75 417.320038 59662.570312 517.360962 82936.703125 535.373596 11713600.0 536.377686 324007.625 562.462952 41574.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016357811 PEPMASS=557.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-17(5-10-25(34)31-16-26(35)36)22-8-9-23-21-7-6-19-15-20(32-27(18(2)33)28(37)38)11-13-29(19,3)24(21)12-14-30(22,23)4/h17-24,27,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/t17-,18?,19-,20?,21+,22-,23+,24+,27?,29+,30-/m1/s1 INCHIAUX=CDUOUBSOKYBCCX-PNCJYRKTSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357811 SCANS=383 50.587421 2574.601074 53.698059 2746.113525 53.702278 3045.214844 55.180592 2552.233887 58.81377 3076.107422 59.41312 2484.000488 61.925079 5691.930664 61.928532 38794.195312 68.195107 2496.361816 81.07045 7178.249512 84.603554 2815.633301 85.065399 6069.875977 86.130981 2600.903076 92.548462 5852.197266 92.55481 9302.125 93.07029 5225.937988 95.060692 6020.789062 96.068497 3242.568604 107.085716 10852.551758 109.076233 50657.382812 109.101112 5124.264648 109.741821 3225.775879 115.992111 3319.112061 119.085243 6879.643066 121.076073 5276.851562 121.101173 11658.822266 123.091476 4081.999023 131.084824 3390.574463 133.101425 7214.253906 134.210739 2890.227783 135.091156 3952.602783 135.116516 11908.490234 137.106583 3115.317139 147.092102 6350.414062 149.107117 5342.547363 149.131729 4274.303711 153.065674 10892.895508 159.116791 5526.050781 161.107208 8198.055664 167.081543 4217.241211 177.127121 4444.930664 179.081528 7084.023438 181.096664 25959.013672 185.106003 3020.52417 190.123718 3184.885742 193.097092 6067.883301 205.707001 3148.450684 215.154694 6527.34082 219.111893 4092.10791 229.170166 4932.745605 261.159393 5710.333984 299.175323 3154.623047 318.136841 3070.911133 327.209412 3492.783691 341.221832 18348.822266 361.214386 3577.10376 363.279053 6256.079102 393.288696 21541.566406 407.268646 20956.880859 411.299683 10971.786133 419.268402 11800.483398 425.279083 121326.671875 426.283661 4865.871094 437.279694 33444.066406 443.288788 58013.8125 453.311493 7193.132812 455.289429 77353.164062 457.307007 11386.845703 471.320892 20993.427734 483.277924 17657.238281 483.321198 49492.667969 485.335266 4563.984863 511.315704 27594.90625 529.327148 59871.199219 557.357605 729868.125 558.361877 25934.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016357812 PEPMASS=620.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1 INCHIAUX=ROSXPWUQBQSOBS-JFXQSXRNSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357812 SCANS=384 54.369831 36898.902344 55.054878 69514.421875 67.055008 137867.890625 68.809647 16777.892578 68.929657 41974.367188 68.933762 183696.15625 69.070374 62390.777344 72.034058 20280.447266 76.039948 590989.25 78.612427 19680.003906 79.054787 139516.4375 81.070427 461032.125 83.085854 94762.632812 85.065147 30608.564453 91.054878 100395.054688 92.553001 126092.773438 93.065063 31911.890625 93.070328 367284.40625 95.085892 558215.1875 97.065178 20995.652344 97.101318 35030.957031 97.810127 25471.740234 105.07016 309082.03125 107.085739 574758.375 109.064651 40088.566406 109.094223 34541.648438 109.101349 383941.03125 111.080681 62246.695312 112.07589 52695.777344 114.054863 37201.488281 115.054443 61448.230469 117.057167 61940.757812 117.069962 88255.984375 118.065208 709720.0625 119.085663 338732.0 121.101273 625539.6875 121.110107 28916.408203 123.080254 75244.875 123.116737 136057.859375 125.096024 40006.011719 130.064941 59954.824219 131.085724 147868.71875 132.080658 1703009.875 132.088364 26413.712891 133.101028 468212.28125 135.080261 25699.603516 135.116638 647264.3125 137.095856 91684.65625 137.132065 50420.015625 138.090637 40102.476562 139.24115 25643.076172 142.06514 65427.984375 143.072693 84368.585938 143.085358 70997.59375 144.044098 26584.617188 144.080551 646024.6875 145.100845 350783.84375 146.059799 3142193.75 147.062485 33674.96875 147.116547 479342.8125 149.096085 71393.328125 149.132294 558356.875 151.111465 123012.609375 156.06543 27928.019531 157.100952 95214.625 158.080841 273362.4375 159.091354 260028.515625 159.116608 497409.78125 160.075699 47181.175781 161.132034 397382.03125 163.111389 179247.65625 163.147736 310126.40625 165.127411 65653.445312 170.05983 224355.03125 171.116837 121589.070312 172.096634 67018.421875 173.132263 236917.625 175.111298 46351.824219 175.147598 284759.5625 177.126907 486089.84375 177.16272 132575.265625 179.142456 40411.5625 183.116043 24734.417969 184.096573 30886.070312 185.131561 137668.03125 186.111862 31829.068359 187.147522 220766.875 188.036316 37028.113281 188.057922 145788.421875 188.070297 6638645.5 188.105637 42679.875 188.814301 23281.371094 189.073639 41959.28125 189.126831 48715.074219 189.16333 203714.546875 191.142471 168399.328125 199.148132 110879.507812 201.163315 224585.046875 203.142746 53236.703125 203.179199 134313.328125 205.081375 27425.427734 205.096802 1607172.75 205.159698 63967.523438 211.147614 40378.519531 213.163406 233782.609375 215.178986 189140.09375 217.15892 58006.0 217.194122 132753.828125 219.17421 41186.34375 226.144165 52511.105469 227.179474 161938.0625 229.194946 72909.726562 231.174225 71788.914062 231.20961 51483.582031 233.190018 25869.138672 238.143005 56497.441406 239.178528 48180.730469 240.159058 76002.914062 241.194992 187688.375 243.210678 57243.945312 245.190079 60213.585938 252.158524 116358.757812 253.193726 27129.675781 254.174622 32012.130859 257.189178 24791.978516 259.206207 39618.089844 266.175018 60963.980469 267.209564 44938.730469 280.190735 38539.992188 281.225342 36889.457031 297.254456 25549.404297 306.208374 31769.839844 308.221985 26785.525391 321.258057 71222.359375 322.488434 30208.435547 323.272705 562307.625 334.236603 36032.59375 339.267365 135620.5625 341.283539 478183.3125 414.299286 237899.90625 416.314392 444419.03125 433.341492 31426.982422 486.828674 20478.455078 489.264099 42002.402344 489.33194 636058.125 574.402832 31009.982422 620.404663 3169276.5 621.403198 33623.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016357813 PEPMASS=620.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1 INCHIAUX=ROSXPWUQBQSOBS-JFXQSXRNSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357813 SCANS=385 53.049461 4075.993896 56.968449 3982.8125 58.88813 5071.876465 65.058746 4783.794434 65.714653 4580.565918 67.054718 8971.25293 68.20575 4435.292969 68.933777 20898.392578 76.040009 44925.179688 79.054817 7613.260742 81.070312 35292.429688 83.085983 10228.905273 91.054459 8814.913086 92.548531 12224.365234 92.554482 16469.089844 93.070229 26581.357422 95.085953 41959.769531 105.070084 24944.269531 106.300484 4905.836426 107.085823 42810.386719 109.10144 26739.875 111.080994 5755.250488 114.84024 5442.601074 117.069862 5304.634277 117.672974 6274.010742 118.065178 35288.226562 119.08551 28201.814453 120.219292 6290.501953 121.101112 56659.8125 123.116867 14747.769531 125.230247 5818.025391 130.064957 10198.551758 131.085419 6213.44873 132.080643 169878.375 133.101288 28855.345703 135.116669 57126.046875 143.072815 6390.859863 143.084808 6032.062012 144.080795 37175.285156 145.100967 29488.654297 146.059769 193938.34375 147.116776 35795.394531 149.132339 43407.503906 151.111847 7216.31543 157.10083 11591.364258 158.08107 18711.380859 159.09166 17648.289062 159.11618 36513.492188 161.132156 31836.455078 163.111557 14550.303711 163.148071 29958.603516 170.06015 10619.25293 171.116592 14386.777344 172.0961 5626.438965 173.132416 21892.730469 175.148163 19990.0 176.604248 5319.863281 177.127075 40428.921875 177.163666 12263.519531 185.132416 10825.508789 187.147842 19752.208984 188.070374 460668.6875 188.087814 10906.008789 189.163971 18816.050781 191.14238 18270.019531 199.148239 12404.739258 203.179764 6351.181152 205.096695 108368.421875 205.158371 8045.279297 213.163712 18272.638672 215.178802 10637.125977 217.194992 7034.424316 227.179916 14780.191406 229.196304 7454.574219 231.211426 6261.777344 240.157974 6617.957031 241.194 9756.427734 243.210175 6791.384277 245.189529 9107.93457 252.160065 8085.625 295.349396 7049.682129 313.249664 6344.334473 323.272675 62791.839844 324.764435 5895.19043 341.283234 50685.71875 410.255066 5843.847168 414.300659 14683.420898 416.264587 8185.609375 416.314972 49603.035156 433.342682 34017.113281 459.884308 5981.463379 489.332123 87665.40625 574.267334 6990.820801 574.398376 12584.342773 594.774048 5826.429688 603.371948 7237.270996 620.404785 398910.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357814 PEPMASS=642.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O5/c1-22(8-13-33(41)39-21-34(42)43)28-11-12-29-27-10-9-24-19-25(14-16-36(24,2)30(27)15-17-37(28,29)3)40-32(35(44)45)18-23-20-38-31-7-5-4-6-26(23)31/h4-7,20,22,24-25,27-30,32,38,40H,8-19,21H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t22-,24-,25?,27+,28-,29+,30+,32?,36+,37-/m1/s1 INCHIAUX=ROSXPWUQBQSOBS-JFXQSXRNSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357814 SCANS=386 63.158218 3083.487793 71.375877 5214.178711 74.05719 2523.9729 76.604523 2877.584961 87.228683 3312.238525 89.183113 2984.179932 92.366791 3092.379883 92.549629 10052.376953 92.555618 7138.001953 100.137497 3000.221191 113.463707 2982.80957 113.472252 3103.040527 143.956711 3084.332031 145.07785 3478.37085 182.057602 11013.888672 210.051804 8304.148438 227.079559 4085.212158 455.32489 25682.837891 467.323761 27882.787109 499.869781 3425.380127 511.315948 3626.784912 534.2005 3146.659912 596.389038 4478.572266 635.018372 3800.661621 642.387817 127859.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016357815 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(4-13-31(39)36-20-32(40)41)27-11-12-28-26-10-7-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-30(33(42)43)18-22-5-8-25(38)9-6-22/h5-6,8-9,21,23-24,26-30,37-38H,4,7,10-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23-,24?,26+,27-,28+,29+,30?,34+,35-/m1/s1 INCHIAUX=QATSKFIPRMPHKI-GWVKZTNNSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357815 SCANS=387 54.62529 15637.950195 55.054932 17578.802734 60.971569 14100.755859 62.366341 12876.933594 66.376503 80634.085938 67.055061 28144.707031 69.070282 22511.820312 76.040001 179921.15625 79.055023 49424.851562 81.070503 108995.976562 83.085953 27337.578125 91.054581 40528.5 92.55204 153982.28125 93.070419 82941.117188 95.050194 15023.404297 95.08596 170016.71875 105.070107 75799.289062 107.085732 169295.34375 109.10144 136198.75 111.080421 20235.777344 117.07029 20899.78125 119.049316 74192.242188 119.085571 65393.703125 120.081161 22980.166016 121.10128 174878.8125 123.044197 113047.4375 123.116539 33886.070312 131.085434 79623.617188 132.080856 28200.107422 133.100861 104432.953125 135.116776 212565.8125 136.075516 366940.03125 143.085129 28536.164062 145.101318 136951.6875 147.04393 68198.570312 147.116486 126941.125 149.095856 23245.128906 149.132538 123300.492188 151.111771 32887.585938 151.149338 18006.337891 157.101227 38136.613281 158.081528 59559.746094 159.116486 134831.46875 161.132385 70975.179688 163.111343 60275.617188 163.147919 89764.179688 165.054367 428485.09375 165.126953 30787.150391 166.087219 19429.025391 171.117203 29535.490234 172.097153 26326.871094 173.131958 51210.414062 173.733673 22672.289062 175.148315 48747.511719 177.12706 170479.046875 177.16333 50116.085938 179.144012 22215.232422 182.080917 603534.8125 185.132736 34302.96875 187.148209 53091.484375 189.163651 55791.96875 191.142853 53907.511719 199.148468 39880.78125 201.163803 50895.71875 203.179611 36058.660156 205.158737 22653.78125 209.55072 16632.054688 213.163712 57239.234375 215.180084 38021.707031 217.195084 30233.166016 223.977081 19193.683594 227.179504 72220.3125 231.174301 35703.0625 233.188583 21525.351562 241.194458 49760.410156 243.210464 18420.011719 297.26236 20358.023438 323.273071 187772.1875 341.283447 162410.5 416.31662 156211.0625 436.008392 19997.878906 450.32431 19701.740234 551.383362 23759.408203 579.38739 19360.740234 597.288208 23183.646484 597.38916 1430989.625 597.487915 36431.992188 598.394897 19955.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016357816 PEPMASS=597.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(4-13-31(39)36-20-32(40)41)27-11-12-28-26-10-7-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-30(33(42)43)18-22-5-8-25(38)9-6-22/h5-6,8-9,21,23-24,26-30,37-38H,4,7,10-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23-,24?,26+,27-,28+,29+,30?,34+,35-/m1/s1 INCHIAUX=QATSKFIPRMPHKI-GWVKZTNNSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357816 SCANS=388 55.055099 21379.003906 61.98782 11996.892578 62.490742 11981.62793 62.534389 14763.643555 65.068764 15686.458984 66.376534 70160.6875 67.054802 42422.339844 69.070633 28865.921875 76.040024 265715.6875 76.094597 14703.456055 79.054817 53692.035156 81.070541 195380.46875 81.370743 13727.623047 83.086227 43292.242188 83.219391 14756.856445 91.054626 88671.984375 92.549393 102021.109375 92.555717 28037.794922 93.070236 135533.859375 94.820534 15392.797852 95.0495 41182.917969 95.085999 214392.375 97.101357 21904.992188 105.070374 123055.742188 107.08577 272753.96875 109.065392 19829.783203 109.101418 173121.546875 111.080727 24103.810547 112.755829 19120.242188 117.069717 18300.306641 119.049217 143645.75 119.085487 117910.078125 120.080803 35379.785156 121.101196 244011.859375 123.044113 323785.90625 123.080643 27747.173828 123.117073 51371.679688 131.08548 62435.359375 133.101166 147381.296875 135.081406 17475.083984 135.116806 270884.625 136.066452 12383.378906 136.075531 756181.625 136.086136 27529.294922 143.085312 38172.367188 145.100662 111084.773438 145.799316 16835.859375 146.036636 16191.694336 147.044006 149074.78125 147.116547 186138.125 149.095825 24563.386719 149.132034 206706.75 151.112122 56996.523438 157.101639 48944.414062 158.080917 95460.40625 159.116455 169088.5625 161.132034 156462.4375 163.111633 71807.773438 163.147842 139306.390625 165.05452 884981.4375 165.127441 44115.503906 171.116745 58267.523438 172.097336 35077.886719 173.13266 86600.5 175.147888 92591.28125 177.127182 208788.234375 177.163361 85235.234375 179.14299 22936.5625 182.080978 1288741.75 183.085556 16422.177734 185.132965 57548.460938 187.147827 94713.992188 189.163605 121807.515625 191.142914 82677.460938 199.148407 58505.890625 201.163879 96265.351562 203.179214 76918.90625 205.158829 35847.601562 213.163803 98747.382812 215.179764 80578.507812 217.195251 53088.308594 219.1745 37699.414062 224.128265 19135.986328 226.142502 22381.302734 227.179199 79423.453125 229.195877 25938.357422 231.175186 55831.402344 231.211044 28641.869141 233.19072 28887.158203 238.144028 42315.296875 240.158356 38459.867188 241.194855 67676.578125 243.211411 29588.347656 245.190552 33193.210938 252.159622 65728.789062 259.204987 23567.410156 266.175873 32605.740234 267.210541 30547.964844 280.190796 22784.230469 281.22464 18089.669922 286.572906 17030.685547 294.205963 33382.433594 306.206726 18997.042969 320.223114 27285.527344 323.273193 366939.90625 334.239899 21754.021484 341.283691 324319.03125 342.290771 18822.496094 416.315521 284273.3125 448.764496 17383.4375 579.37854 19874.789062 597.389404 1344264.25 597.489441 40855.863281 598.393005 74237.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357817 PEPMASS=533.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1 INCHIAUX=RYPRTFBEIHVDNH-HSGLCIKCSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357817 SCANS=389 55.05497 138316.046875 56.050152 147422.953125 59.259861 448611.6875 67.055 317591.46875 69.070396 137135.125 72.081306 104041.039062 75.589401 48849.476562 76.035606 90824.28125 76.039963 1962295.625 78.741447 43764.554688 79.054947 324239.4375 81.066193 74415.8125 81.070503 1066053.625 83.08609 325575.65625 85.065247 156196.8125 90.032661 74930.484375 90.037712 928088.0 91.054558 202111.140625 92.549301 217368.859375 92.555527 81659.320312 93.070358 898043.25 95.08596 1497381.375 97.065178 52461.542969 97.101196 77328.242188 103.233307 53234.0 105.070137 571572.5625 107.085838 1421684.875 107.102943 43311.007812 109.064941 69895.296875 109.101379 1007959.875 111.080704 195929.984375 112.075783 131474.359375 113.902969 48068.050781 117.070099 79359.3125 118.032257 694638.25 118.08625 190686.5 119.08567 880758.25 121.101257 1586610.375 123.080391 106476.179688 123.11689 389059.25 126.091026 67070.257812 131.085434 513251.0 133.101089 1186240.0 135.0802 79291.976562 135.116714 2108375.0 137.095886 207636.234375 137.132248 108786.03125 143.084885 174026.296875 145.100983 963590.0 147.116638 1067713.5 149.096146 147791.703125 149.132278 1655851.75 149.144379 70655.078125 151.111603 368484.84375 152.107559 59229.230469 157.1008 370092.46875 158.080978 670623.375 159.116638 1136606.875 161.132294 939689.5625 163.11171 484286.28125 163.147781 888761.5625 165.12709 172792.796875 171.116684 272213.625 172.096573 268191.96875 173.132324 628147.3125 175.10965 107495.414062 175.147858 610505.375 177.127304 1289872.0 177.163132 455980.96875 179.142914 167897.234375 184.097305 106693.59375 185.132156 376788.34375 186.112976 142062.078125 187.147934 729562.9375 189.127121 80322.710938 189.163208 626629.875 191.142914 496258.8125 191.178497 90370.34375 193.15831 88557.96875 198.111359 136447.0 199.147934 416943.40625 200.127762 70309.867188 201.163452 490804.96875 203.179184 463804.375 205.157913 262560.21875 210.113037 77587.46875 212.127899 184813.625 213.163605 874957.0625 215.179108 397405.875 217.158508 99785.648438 217.194321 367444.15625 219.174774 139457.578125 224.128342 69774.960938 226.142563 218082.046875 227.178574 564706.625 229.194672 221446.109375 231.174652 291946.125 231.210587 156041.578125 233.189056 68846.242188 238.089218 61300.1875 238.143845 120237.328125 240.159866 255548.25 241.195175 515713.4375 243.211533 138518.34375 245.189148 191004.8125 252.15892 320813.15625 253.193359 110270.171875 254.174515 154760.515625 259.205627 197032.6875 266.174622 208742.21875 267.210602 153772.875 268.190369 118908.023438 280.190094 154983.921875 281.226044 73849.398438 286.15567 59472.246094 294.203461 84495.1875 297.256805 64363.839844 306.204987 192501.046875 308.221222 100445.992188 320.222443 86470.921875 323.27301 2783935.25 323.304657 43681.71875 334.237122 96764.882812 341.283264 2820985.25 416.315338 3737404.5 416.358826 57769.296875 458.306 62655.40625 471.360321 61250.046875 505.343445 325125.53125 533.338501 7592472.5 533.50885 71328.90625 534.336853 88672.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016357818 PEPMASS=533.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1 INCHIAUX=RYPRTFBEIHVDNH-HSGLCIKCSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:2508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357818 SCANS=390 51.904961 2253.821777 52.670189 2750.773682 53.0993 2301.272949 57.24136 2918.411377 59.265919 30003.695312 64.857658 2605.107422 67.054733 3475.865479 70.065788 2833.762695 70.869766 2504.67749 72.044884 10598.383789 74.09716 55111.894531 76.039703 4044.700439 79.054703 5003.998535 81.070374 20217.396484 81.744614 2528.780518 83.085854 3371.702148 91.054573 8200.842773 92.552567 24239.457031 93.070267 13342.604492 95.085907 16293.791016 100.07608 30352.447266 105.070236 15554.836914 107.085564 19032.966797 109.101143 11464.970703 119.085533 12814.874023 121.101196 13652.232422 123.080757 4316.702148 123.116707 6161.349609 130.064713 21439.539062 130.122391 4661.120605 131.085571 5536.696289 133.101257 15653.866211 135.116745 16493.419922 141.335999 2761.7771 143.085526 4837.095215 144.080627 78598.023438 145.101135 14141.46875 146.059921 12614.173828 147.116989 16019.15625 149.132965 8176.651367 156.138031 36352.382812 157.101044 6789.840332 158.059769 12103.107422 158.153976 10935.606445 159.116425 16821.439453 161.107208 30827.070312 161.132202 10034.137695 163.147964 6915.472168 170.153519 16547.949219 171.116425 5927.741211 173.132904 5879.051758 175.147903 7893.32959 177.126892 4609.625 177.164276 3052.410156 182.154129 4744.608887 184.169052 6457.566895 185.133011 3697.093262 187.147018 3685.988281 195.117004 3781.932373 197.10759 3882.554199 197.133316 3174.945801 201.162704 4768.749023 201.803268 3493.577881 203.179779 3813.9104 213.165085 5478.391602 215.179962 4116.661133 236.199936 3146.62793 243.209824 5301.810059 264.233185 3795.141846 332.292999 7817.255859 339.266968 4480.663574 369.87088 3058.446533 412.356445 95201.921875 414.373627 8797.162109 430.371094 3345.684082 443.398865 8643.042969 444.322266 3661.358398 455.400146 4820.280273 483.372833 4444.266602 487.387726 20627.984375 489.40506 31454.589844 501.382141 18606.607422 505.39859 9814.477539 515.401733 20092.632812 533.396057 723266.25 534.400085 7934.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016357819 PEPMASS=533.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(31(24,5)15-13-25(22)30)19(3)6-11-26(34)32-17-27(35)36/h18-25,28,33H,6-17H2,1-5H3,(H,32,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28?,30+,31-/m1/s1 INCHIAUX=RYPRTFBEIHVDNH-HSGLCIKCSA-N PUBMED=3-oxo-glycolithocholate_P8_A1_batch1.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357819 SCANS=391 53.062771 2638.468506 55.05505 18654.130859 56.049999 4500.423828 59.265808 54491.078125 60.45348 2870.558594 67.054993 34282.414062 69.070351 13601.96875 70.06588 3985.339111 71.925957 3173.181152 72.081467 180500.578125 74.096786 9760.638672 76.039848 17198.464844 79.054802 21474.382812 81.070419 104402.679688 83.049561 4014.554688 83.086143 34687.703125 85.065102 5825.016602 90.037582 7866.55957 91.05442 13384.169922 92.548157 6813.376465 92.554451 12117.032227 93.070374 70662.609375 95.085922 133676.421875 97.06498 8493.177734 97.101433 7692.244141 99.044151 4066.674805 101.059868 12626.207031 102.054993 8007.466797 104.597778 3584.109375 105.070198 25398.087891 107.085777 112795.875 109.064651 4236.811523 109.094322 6440.73877 109.101402 113939.820312 115.075256 6580.406738 118.031799 7639.321289 118.086357 302853.03125 118.128433 3360.151367 119.085564 28448.632812 121.06498 3949.965332 121.101257 128037.65625 123.080544 6146.974121 123.116943 35367.519531 127.074837 6328.916992 129.102173 626138.9375 130.064865 6677.759277 131.085297 13139.544922 133.10083 40458.121094 135.080063 9536.683594 135.116623 177028.25 135.124329 3801.419678 137.095901 7772.693359 137.132401 9932.863281 139.074921 4176.186523 139.290009 3809.927979 143.072632 4055.430664 144.080322 4975.227051 145.100891 27028.724609 147.11647 41053.785156 149.096024 8090.431641 149.132355 121588.335938 151.111938 7840.774414 153.090622 9467.305664 157.096909 88372.40625 158.08078 8007.868164 159.116516 31993.791016 161.132172 30029.183594 163.111633 21848.886719 163.147812 79071.632812 165.12822 4329.939941 167.106659 9247.358398 171.116638 8476.143555 173.132446 14034.799805 175.107483 714188.25 175.147812 20328.230469 177.127151 47702.402344 177.163376 31030.398438 179.105713 4329.37793 179.143219 4704.47168 181.121658 27585.783203 185.132416 5419.744141 187.148117 16764.873047 189.126968 6034.285645 189.163834 27263.638672 191.143051 10102.414062 193.122467 4910.95752 195.137802 38710.332031 197.130844 3927.932129 199.148346 8180.712402 201.164017 8516.115234 203.179459 32210.927734 205.158798 9524.798828 209.153931 11222.557617 213.16423 14510.295898 215.179184 5091.100098 217.194687 17113.486328 219.174072 6598.26709 221.153397 3643.437012 223.987991 3667.720459 227.178833 8183.461426 229.194534 4695.915527 231.174179 5882.172852 231.209457 4979.285156 235.168793 10129.331055 241.195297 7122.117676 245.18692 4337.110352 245.225845 7550.210938 249.184097 20297.357422 259.207367 4621.316406 263.201233 17499.634766 277.217224 5315.162598 293.000214 3410.087158 295.079865 3783.369629 303.232605 6908.925293 323.272034 25813.691406 331.266541 3941.075928 341.284698 18956.154297 359.294037 53775.316406 388.320068 87962.484375 412.286865 6372.571289 414.372833 5015.29248 416.313904 20951.15625 432.374603 4140.10791 458.298096 6134.819336 459.324066 4100.569336 502.329437 7129.874023 515.349365 7417.274902 533.394958 1025306.125 534.397278 11439.584961 545.730408 3910.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016357820 PEPMASS=520.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO6/c1-18(7-12-27(34)35)22-10-11-23-21-9-8-19-17-20(31-25(28(36)37)5-4-6-26(32)33)13-15-29(19,2)24(21)14-16-30(22,23)3/h18-25,31H,4-17H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=SORFYZYIFICUJH-SWUSJMOOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357820 SCANS=392 57.803371 9796.938477 57.80645 80971.546875 57.817989 17373.650391 67.78376 2614.230469 69.837799 2496.250244 71.794937 2803.309814 73.331337 2953.526855 81.07032 13697.192383 83.085938 5124.96582 87.003342 3181.50708 91.054588 12537.058594 92.551949 14697.055664 93.070427 6675.384277 95.085808 13974.621094 98.060516 18273.425781 100.410263 3087.654297 105.033623 3085.322998 106.065536 6973.287598 107.085663 6338.392578 109.101227 19429.033203 111.07917 3151.337891 116.070923 23628.726562 118.065392 5477.558105 121.065193 4726.675293 121.101433 13920.392578 123.116692 8761.444336 130.063446 5134.717773 131.060532 29178.976562 131.216965 3325.125 133.10022 3005.74585 135.116714 28891.048828 137.131775 3225.897461 144.065414 48667.214844 145.076065 5873.512207 147.11615 5850.708496 149.121338 3278.601807 149.132599 40751.023438 151.111862 6248.266113 156.055481 5532.306152 157.07663 3503.979248 158.071075 22305.863281 158.901245 3076.652588 159.079544 3270.564453 160.086456 4626.91748 161.132568 6483.07959 162.075943 117519.40625 162.089737 4686.62793 163.112305 3571.525635 163.147919 26321.806641 167.106522 5042.19873 170.07106 57166.332031 171.078415 11936.224609 172.086716 6141.263672 173.094971 6901.536133 174.102097 5640.008301 175.149078 4847.666992 177.127258 7403.989746 177.163651 11277.185547 181.122147 9779.21582 184.086349 11298.720703 186.101776 5572.930176 189.16391 7137.213867 195.136917 18545.576172 203.179489 11215.620117 205.15889 4592.734375 206.095108 3669.615479 208.112228 5894.288086 209.153564 7719.633301 217.194504 5199.742188 233.106125 4289.479492 235.121719 5163.158203 235.169388 5783.696777 245.107361 5903.302734 249.184952 9918.75 260.118408 15641.423828 262.133698 160417.375 263.200867 11213.424805 272.118561 8098.164551 274.134003 4703.718262 276.149689 4620.951172 279.136719 4394.194336 290.12851 7690.125488 292.144165 10382.515625 294.161163 3337.157959 341.285461 4162.825195 353.166077 5299.986328 359.294434 41889.261719 364.180573 15389.743164 370.244537 4072.505615 382.191071 115244.929688 396.205902 7200.610352 400.201294 93271.726562 453.931763 3564.417969 502.243011 8960.118164 508.279877 4160.098633 520.257935 1478604.375 520.360474 309848.375 520.426453 11800.351562 520.466614 3180.187744 521.264465 21296.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016357821 PEPMASS=520.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO6/c1-18(7-12-27(34)35)22-10-11-23-21-9-8-19-17-20(31-25(28(36)37)5-4-6-26(32)33)13-15-29(19,2)24(21)14-16-30(22,23)3/h18-25,31H,4-17H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=SORFYZYIFICUJH-SWUSJMOOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357821 SCANS=393 57.817959 19839.617188 60.249969 2444.476807 81.07032 9393.350586 83.085869 4611.273438 92.54895 7644.501953 92.555206 6915.612793 93.070213 4435.285156 95.085777 12714.088867 95.229477 3086.428711 98.060371 6083.510742 107.086037 5652.870605 109.101677 14490.643555 116.070717 11594.749023 121.101379 15591.799805 123.117218 4236.230957 135.116653 21597.849609 143.595642 2533.438965 144.065323 23786.367188 149.132584 25683.230469 153.090729 4646.064941 162.07579 83592.335938 163.147903 19132.416016 167.106781 4830.681152 175.148376 3314.726562 177.127472 10221.02832 177.163666 5246.037598 181.122055 7629.287109 187.147705 4711.757324 189.163895 6083.82373 195.137802 15265.977539 203.179932 6864.180664 205.15657 2797.566895 209.153412 5995.251953 245.191757 2966.240234 249.184769 10943.244141 263.201782 6546.029785 277.749847 3043.738037 303.19577 2787.163818 359.294739 26720.587891 408.123749 2685.977051 457.575256 3646.382568 520.278259 4377.275879 520.362671 383951.625 527.700745 3329.993408 END IONS BEGIN IONS TITLE=CCMSLIB00016357822 PEPMASS=526.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=WBOKIFSHVLXZFI-RHQPRJAJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357822 SCANS=394 54.780079 2481.158203 56.572601 2406.723145 58.487518 18532.638672 63.703602 2784.478271 69.44767 2451.822266 74.166191 2528.803467 81.070328 6848.749023 83.08596 4525.180664 85.527168 2606.700928 92.550217 13116.03418 93.90757 2690.324219 95.086037 15391.25293 107.085831 3951.470703 109.101448 7429.652832 119.049278 6515.161621 121.101158 8628.588867 122.396561 2616.448975 123.116539 3568.147949 126.759491 2803.987793 133.100815 4074.930664 135.116852 15703.782227 139.46138 2909.072754 149.132629 12743.421875 151.062515 2567.213623 151.075256 173049.40625 153.06752 2607.729492 155.106842 2878.139648 159.11734 2973.489502 163.147858 13044.162109 167.106171 3693.204346 168.101822 23631.167969 177.127457 4835.432617 181.122055 3626.024658 189.163086 4226.208984 191.144501 3473.270508 195.137543 7531.899902 263.199982 3942.960205 359.292969 8424.646484 503.160645 3376.093018 518.895142 3653.729736 526.388428 373757.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357823 PEPMASS=526.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C33H51NO4/c1-21(5-12-31(36)37)26-9-10-27-25-8-7-23-20-24(13-16-32(23,2)28(25)14-17-33(26,27)3)34-18-15-22-6-11-29(35)30(19-22)38-4/h6,11,19,21,23-28,34-35H,5,7-10,12-18,20H2,1-4H3,(H,36,37)/t21-,23-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=WBOKIFSHVLXZFI-RHQPRJAJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357823 SCANS=395 51.960678 41935.644531 53.583382 42027.347656 55.95499 45808.195312 58.484249 225205.421875 58.487499 2144920.0 62.80027 55680.363281 65.81234 49374.773438 67.054878 189759.6875 69.070473 111978.34375 79.055267 74441.570312 81.070534 858894.8125 83.085953 309283.28125 86.013474 63879.925781 91.054817 225743.140625 92.549728 339368.4375 93.070236 260255.984375 95.049507 118583.710938 95.080544 90276.601562 95.086037 1112587.375 98.907043 63235.851562 101.060341 84767.234375 107.085732 584883.125 109.101486 990137.5 119.049263 360685.03125 119.085831 68108.773438 121.101273 854883.375 123.080833 127129.890625 123.117073 423103.84375 127.075493 144370.3125 131.085587 60800.054688 131.594925 128474.46875 133.101212 244549.046875 135.116821 1824489.375 135.664719 70137.476562 136.050873 62535.324219 137.095718 91433.492188 137.132019 167316.078125 138.92424 63819.027344 147.116699 243031.0625 149.096146 125252.585938 149.132462 1622567.0 151.075287 17986220.0 151.109985 131649.0 151.148376 95046.757812 153.091232 124094.109375 159.116638 176554.828125 161.132446 296579.25 163.11174 228134.234375 163.135391 48006.664062 163.14798 1349965.5 165.12764 77637.15625 166.086945 64433.238281 167.106461 265394.625 168.101791 3065134.0 168.116333 81579.367188 171.116608 84225.835938 173.132309 97588.765625 175.148285 252113.0625 177.12735 487953.84375 177.16333 518798.59375 181.122437 469150.1875 187.14827 205410.5625 189.128174 74019.09375 189.163361 467840.09375 191.142593 197017.421875 193.122574 92572.445312 195.137787 1182771.5 201.162537 76620.328125 203.179916 458142.1875 205.158829 169265.59375 207.137894 105408.289062 209.153564 255532.375 213.1642 111528.195312 217.159805 68311.046875 217.194901 256063.203125 219.209534 79149.03125 221.155472 73534.421875 223.169159 149171.453125 227.179947 79899.289062 231.174377 144242.734375 231.209991 116087.992188 235.168457 319154.28125 237.183594 78595.328125 245.189957 123413.5 245.226486 104554.9375 249.184311 593516.6875 263.200409 421322.9375 277.216858 244782.109375 303.229553 97395.5 315.877289 67487.789062 323.273987 138152.546875 359.294495 1265443.25 366.19397 72379.335938 388.320923 126451.609375 416.820862 76176.9375 452.836945 75015.382812 526.223938 267153.21875 526.258362 185424.375 526.388733 38678096.0 527.390076 106491.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016357824 PEPMASS=553.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=GSURKSVPTWUDCT-FPPCRSSKSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357824 SCANS=396 53.14505 6618.42334 53.147812 34047.277344 56.072578 2767.806152 57.429611 2426.433838 62.14135 2509.678711 67.055161 5428.03125 71.460373 3090.020752 75.194611 3107.636475 78.353592 2938.381592 79.34462 2852.217529 81.070374 12834.236328 82.739052 2641.016846 83.085777 3587.966309 85.065369 8969.585938 91.143944 2763.571045 92.554008 11800.720703 93.070297 7922.653809 95.08609 21500.763672 98.071823 3033.644043 98.686996 2905.066162 107.085831 15651.016602 109.101463 20890.470703 119.085533 5483.544434 120.044548 425327.9375 121.101662 25666.908203 123.117317 7420.760742 131.085571 4071.189941 133.101028 7704.316895 135.116623 34949.289062 137.132507 4402.733398 138.054611 3672.611328 145.101242 4460.652344 147.117111 12696.681641 149.132309 32269.892578 151.112488 3713.235107 159.116867 5662.220703 161.13269 13543.306641 163.147781 23264.753906 166.044846 2951.605713 167.106445 3630.022705 173.132599 4888.197754 175.148239 5922.061523 176.070465 4374.126465 177.127319 7857.713867 177.164047 6804.166992 181.122345 7225.496582 187.148636 5592.631348 189.164154 12385.099609 195.061707 3014.03833 195.076324 244026.015625 195.137054 15796.548828 199.343857 3077.678467 201.163864 5204.650879 203.17981 9411.55957 205.159042 5687.986328 209.153671 8354.378906 213.163055 7537.435059 215.178818 9844.832031 217.195297 7634.038574 226.476761 3697.507324 235.169144 4354.435059 241.193207 4325.419922 249.184952 8653.539062 263.200653 6567.688477 323.273895 8738.592773 341.283966 10189.587891 359.293274 27359.505859 388.319092 14278.734375 398.105164 3714.816895 418.806122 3383.15918 460.317749 9708.813477 478.331055 657766.3125 553.363525 38681.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016357825 PEPMASS=553.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=GSURKSVPTWUDCT-FPPCRSSKSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357825 SCANS=397 51.22718 14764.699219 53.145061 53239.894531 53.147781 501426.875 55.055149 18559.164062 56.679218 14194.329102 61.484509 37410.425781 64.726608 16085.128906 65.039391 17060.367188 65.206947 15907.34375 67.054909 61650.808594 81.070503 282638.5625 83.049713 19136.326172 83.08625 107251.070312 85.065178 147071.234375 91.055122 28394.853516 92.553421 131355.515625 93.070343 100914.054688 95.085968 370676.5625 101.059883 32836.855469 105.070007 71334.210938 107.079224 27041.541016 107.085854 282876.5 108.24012 19564.796875 109.101387 360549.875 111.080223 22193.6875 115.07579 29507.578125 119.085548 72380.1875 120.044533 8289999.5 120.062119 36526.519531 121.092407 25401.318359 121.101181 392550.6875 123.116913 172901.03125 127.075661 21916.964844 131.085495 66660.523438 133.101074 159448.46875 135.11676 618882.375 137.095856 40264.546875 137.13208 57658.464844 138.054886 404776.1875 139.112183 20455.902344 145.100937 97792.5625 147.11673 203387.4375 149.09552 30590.671875 149.132446 638614.5625 149.144424 28227.347656 151.111877 54955.027344 151.14769 27849.130859 153.09053 53947.527344 154.800964 19746.298828 155.106293 21994.978516 157.100967 23548.171875 159.116409 162603.25 161.132416 260956.75 163.11145 61872.21875 163.147842 361311.8125 165.127792 24005.503906 167.10675 49870.539062 171.116531 44224.953125 173.131866 105038.960938 175.147751 200528.484375 176.070587 64232.121094 177.126968 172781.046875 177.163696 153175.921875 181.121994 151033.6875 185.132309 33683.472656 187.147552 121210.09375 189.163467 178096.09375 191.14328 35496.90625 191.178909 35291.589844 193.121429 24653.53125 195.076279 3819730.5 195.13707 198729.703125 199.147446 55587.492188 201.163361 109531.703125 203.142151 26608.986328 203.179306 141836.90625 205.158386 60539.015625 205.195343 19331.265625 209.153107 86488.4375 213.163422 174605.390625 215.179489 152749.90625 217.160202 29459.123047 217.195206 115629.601562 219.173859 31527.521484 221.152985 42041.945312 223.168839 51541.898438 227.179031 66829.695312 229.194183 98715.632812 231.173691 26280.480469 231.211273 28493.806641 235.168381 57508.785156 237.185181 27304.355469 241.194595 99815.960938 243.211502 29661.035156 245.189682 38407.632812 245.225952 35010.910156 249.184372 181087.546875 253.194748 25431.394531 259.205322 42151.183594 263.199615 105484.125 267.207977 26119.441406 277.216217 43952.792969 323.272919 225018.578125 341.284119 203579.40625 357.866455 21048.861328 359.293945 426693.46875 460.320679 397909.0625 478.330994 9518420.0 535.354065 135665.625 553.362183 781838.8125 553.931091 24189.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016357826 PEPMASS=575.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=GSURKSVPTWUDCT-FPPCRSSKSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357826 SCANS=398 53.14735 67346.210938 56.102539 5013.206543 63.926651 194349.3125 77.969971 6187.990234 78.254982 6146.692383 81.112228 7486.751953 83.59803 6403.627441 85.06472 11888.581055 92.550056 43314.484375 92.556183 13438.292969 95.085449 9565.561523 107.085098 8314.5625 120.044609 51657.714844 133.100342 8422.418945 134.410675 7756.206055 135.116211 11352.828125 138.054031 7131.29834 143.833511 12302.706055 147.115967 16474.330078 149.132431 8656.511719 151.83606 5675.893555 153.236755 7140.498535 161.13205 13048.944336 176.379532 5592.410645 185.131943 6177.449707 189.163132 8118.918457 195.243881 6543.203125 212.747391 7930.141113 213.162537 11414.016602 280.602173 7330.853516 323.272003 15578.477539 341.283813 19375.972656 478.330902 1169581.25 478.473633 8894.780273 479.334015 10025.422852 500.312439 68430.125 575.344849 3237301.5 576.346619 27997.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016357827 PEPMASS=575.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H48N2O5/c1-20(4-13-29(36)37)26-11-12-27-25-10-7-22-18-24(14-16-32(22,2)28(25)15-17-33(26,27)3)35-23-8-5-21(6-9-23)31(40)34-19-30(38)39/h5-6,8-9,20,22,24-28,35H,4,7,10-19H2,1-3H3,(H,34,40)(H,36,37)(H,38,39)/t20-,22-,24?,25+,26-,27+,28+,32+,33-/m1/s1 INCHIAUX=GSURKSVPTWUDCT-FPPCRSSKSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357827 SCANS=399 53.147781 61374.53125 55.661098 17828.144531 56.52961 14579.364258 63.923512 66441.328125 63.927151 483432.65625 70.916931 15302.821289 81.070358 18270.421875 85.065178 50909.515625 91.513077 14699.546875 92.551353 122669.453125 95.085793 16155.194336 105.069992 19336.707031 107.085876 20813.175781 109.10154 18077.314453 110.349602 14837.388672 113.686333 16980.443359 120.044403 27560.435547 121.101372 25015.605469 135.11673 34454.460938 138.054886 135229.90625 143.833298 56115.496094 145.101395 34536.421875 147.11673 57027.144531 159.116379 28690.689453 161.132126 52313.664062 174.333557 16643.957031 175.148697 33094.703125 187.147675 27314.763672 201.164169 33886.519531 213.164612 39737.335938 215.179733 47306.144531 238.180939 20628.716797 241.195969 20790.410156 306.213013 15316.963867 323.273376 47858.511719 341.283295 43054.433594 460.318359 124232.34375 478.330933 1265906.75 500.312531 249373.1875 575.34491 8956509.0 576.349548 63962.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016357828 PEPMASS=579.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1 INCHIAUX=CZJUKKDCAKKLCC-KRIGRWHBSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357828 SCANS=400 56.3316 2381.825195 61.84573 2599.946777 62.025089 2580.660645 64.375343 15780.053711 67.055153 2982.449463 74.024384 3902.403564 81.070473 9339.442383 83.085938 4322.549805 91.628464 2938.400146 92.552017 16383.140625 95.086113 13567.294922 97.102318 3809.196533 107.085716 6390.629883 109.101562 12810.216797 121.101471 12981.612305 123.116592 6317.197754 125.628593 3123.533691 130.906723 3092.420898 135.116837 18826.607422 137.131302 3012.472168 140.388489 3330.436279 148.075592 87624.664062 149.132431 24837.365234 153.091751 3694.487305 160.076126 4746.003906 162.054749 32893.242188 163.148026 16930.042969 167.10672 3673.61084 174.130997 3075.971436 175.149323 3575.243408 177.127258 7190.358887 177.163666 7954.955078 181.122162 7894.605957 189.163879 6098.364258 195.137772 14460.362305 203.180588 5918.343262 204.065292 244811.015625 209.152832 5663.231445 217.195419 5963.404297 221.091614 41543.734375 223.170685 3196.820312 231.914108 3221.4646 249.185135 14020.455078 263.200653 8531.393555 323.273804 5504.637695 359.294189 26895.191406 432.311493 29535.253906 437.480438 3504.207275 442.184631 3470.670898 579.378479 292690.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016357829 PEPMASS=579.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1 INCHIAUX=CZJUKKDCAKKLCC-KRIGRWHBSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357829 SCANS=401 52.921219 4112.554199 64.371597 10326.442383 64.37516 125649.679688 67.054779 15244.758789 68.055313 5510.155762 69.070183 6861.817871 69.805656 4797.660645 71.457291 4602.875488 74.024239 10034.753906 76.03997 6940.208496 77.301758 4647.041504 79.054611 5267.796387 81.07048 103061.390625 83.086067 36454.882812 85.769867 5080.500977 91.054672 6394.834473 92.551949 42416.085938 93.070107 22292.617188 94.778358 5841.319336 95.085983 126402.125 97.10112 10641.342773 99.044662 7786.715332 101.060013 9683.942383 105.070099 15470.505859 107.085823 64430.589844 109.101463 114107.53125 111.116287 6986.831055 114.054993 16945.755859 119.085609 18236.464844 121.101334 126447.59375 121.109169 4037.015381 123.080307 5996.415527 123.116913 46326.933594 127.075439 12170.814453 133.101273 31093.078125 134.059555 18407.28125 135.10643 5441.433105 135.116806 224714.765625 135.12587 3856.683838 135.127441 6592.61084 137.13208 22522.65625 141.090164 7557.226562 145.100754 16665.021484 147.116623 58149.78125 148.063004 8660.783203 148.075516 571021.9375 149.096466 12365.661133 149.132401 212577.453125 149.140915 3513.191162 149.144485 7022.248535 149.753357 5155.845703 151.111328 24672.332031 151.147507 8958.494141 153.090698 17227.09375 157.101501 6620.209961 158.059921 6485.149414 159.116394 23324.101562 160.039383 6907.231934 160.075623 63887.671875 161.132355 75102.273438 162.054733 312381.28125 162.068344 10517.216797 163.112061 26553.798828 163.148026 132346.15625 165.127029 11847.451172 165.163696 7326.143555 167.106369 26990.042969 169.121292 9092.567383 173.132507 13859.101562 175.08667 40682.558594 175.148026 36112.332031 177.127563 65166.285156 177.16362 62399.417969 179.106415 9164.461914 181.122055 64905.601562 186.053619 25943.638672 187.148376 17998.785156 189.12645 7021.323242 189.16362 53656.15625 191.142715 15905.797852 191.178802 8112.132324 193.122391 11728.839844 195.137711 114812.476562 201.163467 17478.789062 203.179199 51215.964844 204.065353 2437540.0 204.104446 13937.354492 205.158813 16457.898438 205.195068 6421.530762 207.13797 15974.795898 209.153763 40428.304688 213.164322 6554.893555 215.179047 14597.56543 217.159485 9845.832031 217.195374 29212.003906 219.174423 14694.81543 219.211426 5323.655762 221.091812 462653.125 221.153046 20634.626953 223.169357 15685.099609 227.179199 13221.018555 229.192078 5396.834961 231.174744 8835.248047 231.210785 14657.429688 235.169312 27110.242188 237.183426 10415.423828 241.194473 11945.4375 243.210922 7062.906738 245.188873 11626.958984 245.225967 18859.484375 247.169785 6148.790039 249.184631 64373.882812 261.183594 7769.388184 263.199982 55723.050781 275.200378 11246.50293 277.216064 18061.513672 289.215668 7541.846191 299.272156 9978.204102 303.232086 10349.198242 323.272369 22563.642578 341.28476 16011.266602 357.278748 83120.054688 359.293579 167610.171875 376.322083 16703.050781 432.250702 11691.729492 432.310242 214284.796875 470.952118 6489.685547 491.238098 6074.628418 562.35083 7989.947266 579.37854 2190629.25 579.621277 7362.285156 580.380615 18883.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016357830 PEPMASS=601.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O5/c1-20(4-11-32(39)40)27-8-9-28-25-7-5-22-17-23(12-14-34(22,2)29(25)13-15-35(27,28)3)37-31(33(41)42)16-21-19-36-30-10-6-24(38)18-26(21)30/h6,10,18-20,22-23,25,27-29,31,36-38H,4-5,7-9,11-17H2,1-3H3,(H,39,40)(H,41,42)/t20-,22-,23?,25+,27-,28+,29+,31+,34+,35-/m1/s1 INCHIAUX=CZJUKKDCAKKLCC-KRIGRWHBSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357830 SCANS=402 50.476688 5477.335938 57.097569 2708.737793 59.635342 2640.141357 66.817787 39200.867188 87.706017 3829.895752 92.550484 20932.451172 96.005852 4078.734619 117.293831 3374.268799 126.842857 3021.375977 138.375137 2909.123047 166.72641 3460.320801 171.064056 3042.444092 175.661545 3043.46167 198.052383 51199.429688 226.047058 55469.628906 243.07373 41664.136719 285.790375 3651.336914 297.825287 3237.197021 410.302399 63100.214844 428.316437 5925.137695 454.227478 5029.06543 454.238892 2641.235107 454.292175 128045.546875 459.169037 3702.653809 529.891846 3912.516602 555.364075 4200.334473 601.360413 715197.9375 602.362244 5404.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016357831 PEPMASS=490.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO4/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-21-19-22(31-18-6-4-5-7-27(32)33)14-16-29(21,2)26(23)15-17-30(24,25)3/h20-26,31H,4-19H2,1-3H3,(H,32,33)(H,34,35)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=HLWYTBKVXQQNQC-PXUBYXIISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357831 SCANS=403 51.165691 2279.082275 54.487511 27208.365234 57.785789 2000.14502 62.451599 2305.928955 79.847076 2471.911133 81.070297 5514.252441 92.550133 11312.207031 95.0858 7712.087891 107.085701 5124.283203 109.101433 9487.595703 114.09166 24992.255859 115.075493 5848.096191 121.101227 7817.15625 123.116928 4974.047852 132.101837 63376.605469 135.116684 15766.324219 144.809296 2688.897461 147.117065 3581.681885 149.132431 17129.242188 151.878891 3102.012939 163.14798 10576.574219 174.862076 3109.292725 177.127716 8849.913086 177.164108 5018.380859 181.122208 4829.44043 195.138016 11553.262695 196.037567 3652.020996 203.179672 6013.814941 235.42363 3142.361328 249.185501 4275.503418 263.199615 4645.46875 277.215485 3016.758545 359.294189 11843.393555 490.388519 520105.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016357832 PEPMASS=490.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO4/c1-20(8-13-28(34)35)24-11-12-25-23-10-9-21-19-22(31-18-6-4-5-7-27(32)33)14-16-29(21,2)26(23)15-17-30(24,25)3/h20-26,31H,4-19H2,1-3H3,(H,32,33)(H,34,35)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=HLWYTBKVXQQNQC-PXUBYXIISA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357832 SCANS=404 54.484589 62763.394531 54.487518 608532.25 57.373051 11394.051758 64.425591 13555.68457 67.434181 12857.0625 69.070473 36017.621094 76.433296 13931.032227 79.054764 37171.539062 81.070587 139790.046875 83.085983 67501.890625 92.552933 87564.46875 93.070213 44524.023438 95.086037 186844.90625 96.080971 34349.734375 97.06514 40982.578125 101.060303 14110.329102 105.070923 17902.025391 107.085701 89818.929688 109.101471 211158.71875 114.083366 29323.199219 114.091553 727286.5625 115.0756 107662.484375 119.085449 24049.314453 121.101189 185141.5625 121.612556 14058.282227 122.595444 32513.494141 123.116951 76769.148438 127.075043 36450.121094 132.101868 1472770.875 133.101212 53670.613281 135.116745 341251.75 137.132599 35119.96875 147.116959 56667.515625 149.09613 19118.757812 149.132523 345955.0 151.111496 19203.949219 151.147842 25355.152344 153.090652 40413.160156 153.1026 19846.060547 156.273117 17575.007812 159.116013 30076.439453 161.132065 36553.292969 163.111649 61216.785156 163.147919 267996.53125 167.106796 48353.589844 175.147919 40657.71875 175.639603 14309.728516 177.127014 113828.40625 177.163666 65079.273438 181.122345 96166.195312 187.147995 36027.0625 189.127533 20487.300781 189.163437 79121.820312 191.142654 18781.625 193.121628 15872.456055 195.13768 227706.34375 201.163956 19843.771484 203.179352 87713.976562 205.158325 31670.259766 207.137955 24424.201172 209.153687 75247.789062 211.810944 15080.222656 214.439194 13160.486328 215.179657 18121.556641 217.194931 50195.199219 219.174896 29193.3125 219.20929 17397.673828 221.154541 23375.017578 223.169189 37321.726562 231.174545 29384.878906 235.168594 36311.070312 237.185669 26651.244141 242.708786 15228.597656 245.226135 23859.351562 249.18483 123826.851562 259.949188 15482.033203 263.200195 83494.492188 277.216339 40866.878906 359.293549 230957.890625 490.24173 82798.039062 490.269562 66937.601562 490.38855 11386192.0 490.506927 61706.675781 490.53656 87517.96875 491.388123 19804.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016357833 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-20(8-13-29(36)37)25-11-12-26-24-10-9-22-19-23(14-16-31(22,3)27(24)15-17-32(25,26)4)33-18-6-5-7-28(30(38)39)34-21(2)35/h20,22-28,33H,5-19H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=JPGBEOHUOSIKSN-KWJAVUNZSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357833 SCANS=405 54.244549 2305.876221 60.51075 2889.162354 60.81987 6262.020996 60.823231 27134.662109 64.976479 2564.041016 73.949768 2888.251221 75.436119 2471.137695 81.070549 4995.687012 84.081429 19257.335938 92.550827 12798.819336 95.085876 13037.040039 97.219788 2853.765625 107.086121 3984.707031 109.101334 11179.791992 110.927193 2814.409424 120.57946 2727.473877 121.101257 7991.247559 123.116547 4010.320068 126.091347 5472.533203 129.102249 70253.789062 130.086151 10857.985352 135.116943 14074.962891 143.091537 3089.076416 147.113342 12884.056641 149.132477 18446.095703 163.148193 10088.833008 171.112915 11653.658203 172.096924 7901.449219 177.127258 3787.386719 189.106277 6495.537109 189.123184 108708.671875 189.161865 2923.443848 195.138504 5610.912109 216.597305 2901.907471 229.147644 3410.828857 249.183533 5265.706055 263.203857 2960.159668 283.041412 3058.140381 407.600769 3070.958984 426.00061 3682.39624 547.409912 523111.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357834 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-20(8-13-29(36)37)25-11-12-26-24-10-9-22-19-23(14-16-31(22,3)27(24)15-17-32(25,26)4)33-18-6-5-7-28(30(38)39)34-21(2)35/h20,22-28,33H,5-19H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=JPGBEOHUOSIKSN-KWJAVUNZSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357834 SCANS=406 52.696621 2426.106689 57.291191 2718.181885 57.765362 2386.457275 60.823269 71474.601562 61.34399 2750.449707 67.054863 3328.262451 81.07058 18749.251953 83.085991 8842.80957 84.08136 71452.023438 85.065514 5175.026855 92.55201 15818.462891 93.070343 9047.549805 95.086067 33472.105469 97.065163 3734.313721 101.060013 3748.43042 101.107529 8622.805664 103.560707 2925.37793 107.085693 15344.885742 109.101471 33151.386719 115.075684 4588.634766 116.525261 3683.300293 119.08625 5035.5 121.101402 24565.832031 122.068222 3263.375244 123.117142 13274.518555 126.091438 25565.605469 127.075546 6235.752441 129.102295 249373.25 129.112396 7134.98291 130.086334 47083.546875 133.100815 6277.844238 135.11673 53945.683594 136.849579 3533.928711 137.132141 7499.665039 147.112503 37808.710938 149.132446 50879.964844 153.091431 6368.939453 153.102203 24651.849609 154.085678 4928.385254 157.985992 3075.315186 159.117264 7043.73291 161.132034 6707.68457 163.112167 4370.861328 163.147934 24801.75 165.126968 2983.39624 167.107315 7964.936035 171.112564 41421.140625 172.096695 40795.785156 175.148346 6225.922363 177.127182 23310.283203 177.163971 13385.75293 181.122391 13598.929688 187.148727 5933.862793 189.123322 389627.5 189.164154 8680.298828 191.143204 4798.713867 193.123032 5339.343262 195.13829 34635.917969 200.047363 3511.459717 203.179413 19179.984375 209.153381 8485.280273 217.195419 5694.675293 231.175522 4082.627441 235.169312 4230.663086 249.184616 14157.735352 263.200867 6634.066406 269.368744 3417.573242 349.559418 3978.556641 354.172424 3951.270996 359.292419 19995.0 507.025421 3456.994385 547.234924 10634.996094 547.410156 1362369.5 547.583008 9059.676758 548.412354 9546.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016357835 PEPMASS=494.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C33H51NO2/c1-22(10-15-31(35)36)28-13-14-29-27-12-11-25-21-26(34-23(2)20-24-8-6-5-7-9-24)16-18-32(25,3)30(27)17-19-33(28,29)4/h5-9,22-23,25-30,34H,10-21H2,1-4H3,(H,35,36)/t22-,23?,25-,26?,27+,28-,29+,30+,32+,33-/m1/s1 INCHIAUX=VBGHXNKOWJPVFJ-AYQHOWMNSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357835 SCANS=407 51.941929 4372.917969 54.93013 22353.832031 54.933071 199212.96875 55.055161 5079.275879 55.15514 4832.855957 62.737041 3951.070312 66.590958 5110.775879 67.05497 9619.173828 81.070473 68764.476562 83.086067 40104.53125 89.184174 5407.337402 91.054733 255292.515625 91.059517 4600.785645 92.552063 26014.035156 93.070251 16569.15625 95.086029 89907.421875 97.101311 9305.28418 101.059853 7728.897461 104.134804 4341.402832 107.085876 57730.347656 109.101448 113658.335938 111.093384 4578.88916 115.075447 5671.678223 119.085693 687798.9375 121.101387 91077.523438 123.116882 43714.625 123.596779 12705.749023 127.075233 12751.392578 133.101334 28837.560547 135.116714 161445.046875 135.479279 5571.816406 136.111984 514545.59375 137.132416 17328.910156 139.503616 5423.613281 140.326569 5709.100586 141.090942 6247.280762 145.101257 7512.311523 147.116638 31440.783203 149.132462 167638.15625 149.991104 5671.770508 151.111679 14408.817383 151.148621 6051.46582 153.091003 22200.091797 159.116577 13907.220703 161.132217 18952.53125 163.111404 21279.369141 163.147903 151683.890625 165.127472 8705.539062 167.106476 21592.685547 167.361267 5056.233887 168.334396 5300.741211 173.132263 8477.107422 175.147766 25946.466797 177.127136 66503.367188 177.163635 44484.796875 179.1073 5722.159668 181.121826 50815.25 187.148544 23026.511719 189.163284 30139.609375 191.143036 15535.050781 191.179245 6882.610352 193.122787 7615.161133 195.137863 102075.148438 199.149139 6926.523438 201.163162 11584.84668 203.179031 53366.425781 205.159363 12548.899414 207.138824 6847.187988 209.153488 31938.292969 213.164795 9587.321289 217.15976 7517.135742 217.194931 28692.25 219.174515 11026.820312 219.210144 6661.560059 221.153122 13751.955078 223.16745 11513.733398 227.17836 5078.916992 231.174133 10696.160156 231.210495 18436.966797 235.169556 25996.277344 239.336517 4975.481934 245.225479 8220.168945 249.184387 66219.757812 263.200806 51717.847656 277.214935 12772.232422 288.865448 6877.810547 323.273376 10019.231445 341.285278 12574.416016 359.293701 117797.71875 472.914886 7265.209961 494.249298 25611.787109 494.279327 21080.972656 494.398682 3692459.5 494.518433 20847.099609 494.548096 25368.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016357836 PEPMASS=494.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C33H51NO2/c1-22(10-15-31(35)36)28-13-14-29-27-12-11-25-21-26(34-23(2)20-24-8-6-5-7-9-24)16-18-32(25,3)30(27)17-19-33(28,29)4/h5-9,22-23,25-30,34H,10-21H2,1-4H3,(H,35,36)/t22-,23?,25-,26?,27+,28-,29+,30+,32+,33-/m1/s1 INCHIAUX=VBGHXNKOWJPVFJ-AYQHOWMNSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357836 SCANS=408 51.93288 7191.678223 54.930141 33968.03125 54.93309 288192.46875 63.205238 5866.597168 65.708122 5824.114746 66.633888 6950.427734 67.054916 19537.625 81.070473 107490.125 83.086121 46487.453125 85.065338 13065.370117 91.049156 16151.837891 91.054733 273565.65625 92.552963 31813.910156 93.070358 33172.898438 95.085876 134849.4375 99.044487 11555.733398 101.059967 14164.138672 107.085709 67694.578125 109.101471 147854.609375 114.62796 7406.075684 119.085663 704211.4375 121.101303 126411.351562 123.080589 13111.992188 123.116783 64366.9375 123.597321 11242.607422 127.075439 12711.546875 129.601486 7185.079102 133.101028 34746.8125 134.096252 13437.508789 135.116776 223155.421875 135.126831 5851.78125 136.111954 575803.3125 137.096237 14575.500977 137.132339 20418.574219 139.075333 10781.826172 141.090683 11037.691406 145.101135 13218.234375 147.116577 39806.796875 149.095779 18379.951172 149.13237 231853.375 151.111557 18627.5 151.148209 12368.897461 153.091324 19144.15625 159.116302 18001.296875 161.132416 32796.378906 163.111298 21277.814453 163.147949 169187.625 163.16153 10324.307617 165.12677 11570.661133 167.106537 29546.990234 173.132324 10697.045898 175.147949 31346.916016 177.127228 82211.515625 177.163727 58971.050781 181.122055 65981.273438 183.621201 8092.033203 187.148438 19661.951172 189.163712 48230.464844 190.469101 7889.913574 191.143066 16709.371094 193.123062 11555.276367 195.137756 134906.03125 199.148315 9786.606445 200.37233 7819.513672 201.163467 14140.904297 203.179291 59867.625 205.159027 24385.162109 207.13826 17813.984375 209.153519 48999.050781 213.164276 14363.609375 215.179672 7740.016113 217.159668 10315.633789 217.194611 25931.003906 219.211594 11727.701172 221.154205 14209.060547 223.169571 8637.570312 227.179764 12097.574219 231.174454 15485.988281 231.211014 18106.154297 235.169342 30750.253906 241.194809 9110.376953 245.225067 11694.320312 249.183838 73145.828125 259.203918 11060.241211 263.19989 52371.878906 277.216431 30948.310547 289.220093 9106.613281 303.232635 10114.629883 323.272705 17409.046875 324.68338 7154.200684 341.284698 14609.828125 359.29364 115497.265625 494.249268 38873.367188 494.278503 26996.265625 494.398621 5384714.0 494.518341 30996.675781 494.548035 38787.730469 495.401428 19398.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016357837 PEPMASS=599.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N4O5/c1-21(5-10-31(40)41)26-8-9-27-25-7-6-22-17-23(11-14-33(22,2)28(25)12-15-34(26,27)3)36-16-13-30(39)37-29(32(42)43)18-24-19-35-20-38(24)4/h19-23,25-29,36H,5-18H2,1-4H3,(H,37,39)(H,40,41)(H,42,43)/t21-,22-,23?,25+,26-,27+,28+,29+,33+,34-/m1/s1 INCHIAUX=OGQDEDRDGGGLEX-MJNUCCONSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357837 SCANS=409 53.48502 2145.195801 57.251781 2542.16626 66.601624 7770.210449 92.548531 5812.049805 92.554512 8558.701172 109.076309 8772.686523 112.807877 2632.770264 168.113297 7530.169922 170.092896 13281.268555 180.113373 4714.177734 197.140121 3752.754639 205.681808 3183.869629 212.102631 45356.941406 224.102417 14774.029297 241.129318 55922.238281 292.028473 3083.215576 487.015167 4670.834961 599.271545 3846.002441 599.416443 162740.984375 600.420166 5492.768555 604.214722 3540.713379 END IONS BEGIN IONS TITLE=CCMSLIB00016357838 PEPMASS=599.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N4O5/c1-21(5-10-31(40)41)26-8-9-27-25-7-6-22-17-23(11-14-33(22,2)28(25)12-15-34(26,27)3)36-16-13-30(39)37-29(32(42)43)18-24-19-35-20-38(24)4/h19-23,25-29,36H,5-18H2,1-4H3,(H,37,39)(H,40,41)(H,42,43)/t21-,22-,23?,25+,26-,27+,28+,29+,33+,34-/m1/s1 INCHIAUX=OGQDEDRDGGGLEX-MJNUCCONSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357838 SCANS=410 55.0215 2666.318848 55.80051 2495.406494 62.110359 2723.956543 63.794319 2622.382568 66.601723 40560.195312 81.07032 3021.216064 83.085678 3057.645508 92.548088 7028.495117 92.554352 11649.96875 93.070038 3685.069336 95.086021 6772.575195 96.069023 4281.501953 107.085907 6600.790039 109.076263 42713.410156 110.308189 2990.733154 124.08712 10934.250977 126.102852 16523.898438 135.116776 9751.618164 149.132385 6897.058594 150.102661 7406.663574 153.065765 20870.017578 153.07666 2989.203613 163.147751 5644.17041 168.112808 28254.462891 170.09227 65789.6875 177.12764 5093.370117 179.129013 4681.892578 180.077103 3453.751465 180.113464 11949.476562 181.108337 6894.746582 194.092651 10224.884766 195.138474 5194.554688 197.139206 23854.404297 209.103287 5333.305176 212.102585 184926.984375 212.12294 6992.529297 224.102707 66025.328125 241.109482 7139.656738 241.12912 384762.875 249.183548 5955.545898 388.320496 10597.59668 552.390747 8929.030273 567.214355 3821.096191 581.411438 5657.268555 599.415955 734421.0 608.815369 3693.229736 END IONS BEGIN IONS TITLE=CCMSLIB00016357839 PEPMASS=653.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1 INCHIAUX=RJCDAWMGNXGYCB-SXPMUSGHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357839 SCANS=411 54.939602 2606.753174 56.268799 3049.181152 59.818001 2719.743652 60.212479 3285.962158 72.601624 8594.631836 80.5783 3354.620361 81.070511 10146.202148 88.039574 6762.325195 88.318787 2887.819336 91.673477 3137.418945 92.554359 11136.889648 95.086014 11651.188477 107.085983 9275.088867 109.10154 11905.633789 120.081039 43624.980469 121.101578 13420.291992 123.116753 4983.53418 131.210922 3298.90918 132.328979 3523.17627 133.101578 3141.775146 135.116776 22956.558594 149.132477 12608.875 153.610229 3173.654785 161.131332 3977.151611 163.075912 5813.879883 163.14801 10087.849609 175.086746 18120.027344 177.12767 6089.939941 180.101715 127698.78125 181.122528 5457.61377 189.164658 4101.002441 195.13768 6027.321289 200.07016 26517.458984 209.154236 4119.127441 217.098053 9329.189453 235.107513 111334.195312 235.170486 5026.766113 245.09256 12080.412109 249.185883 7188.527344 260.091309 38135.300781 263.102356 8943.128906 263.200287 5004.268066 277.118134 24532.595703 295.128479 72880.765625 295.549408 3434.340576 332.927032 3649.905518 359.294006 11555.737305 446.324921 30066.089844 486.982788 3839.512207 653.415588 178804.9375 653.530579 3911.644287 END IONS BEGIN IONS TITLE=CCMSLIB00016357840 PEPMASS=653.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1 INCHIAUX=RJCDAWMGNXGYCB-SXPMUSGHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357840 SCANS=412 67.054787 14739.466797 70.029388 16200.181641 72.601486 137412.109375 79.054893 11964.610352 81.070511 109727.453125 83.086113 56795.433594 88.034607 11306.102539 88.039787 132798.65625 90.692413 9000.191406 91.054848 24899.613281 92.553047 40169.507812 93.070267 42957.160156 95.08049 11341.748047 95.085991 161928.3125 97.065376 9438.263672 105.070137 20041.511719 107.0858 97167.46875 109.101486 160675.765625 119.08548 18920.777344 120.072456 16829.691406 120.080902 336774.5 121.065071 23867.658203 121.093582 11187.910156 121.101357 166906.875 123.079826 12194.21875 123.116966 61014.371094 127.075439 14731.631836 130.064957 12186.385742 131.048599 9173.586914 131.085968 10814.388672 133.101501 46906.863281 135.080063 14526.675781 135.11676 274442.03125 137.096436 10839.723633 137.132278 20120.375 141.0905 15026.140625 145.101028 18462.396484 147.116837 57812.476562 149.095581 9577.388672 149.132309 254399.046875 151.111572 22132.761719 151.147644 21412.109375 153.0905 29714.080078 159.116562 27162.916016 161.132294 46116.699219 163.074738 41070.664062 163.111618 42007.179688 163.147888 155379.15625 165.127396 12254.313477 167.106476 23314.681641 172.075012 19874.708984 173.132996 18425.646484 175.08638 260047.296875 175.147873 32392.853516 177.12709 91085.148438 177.163498 75610.625 180.101685 1146965.75 181.12175 74055.773438 187.148056 38415.671875 189.102158 20396.697266 189.163406 67813.820312 190.085556 21682.130859 191.142563 24157.142578 191.178421 10259.949219 193.122025 15791.758789 195.137756 113378.4375 199.148254 13183.416992 200.051468 10355.927734 200.070374 264765.9375 203.080658 15042.329102 203.142426 9392.554688 203.179367 61959.003906 205.158096 14492.703125 207.137268 14840.297852 209.15274 46426.996094 213.163681 11175.432617 214.942993 8702.732422 215.178452 12170.249023 217.096298 100417.359375 217.194382 31044.058594 218.080475 35287.464844 223.168884 19560.679688 227.178528 9314.803711 228.065094 33077.726562 231.17421 19309.929688 235.107376 1074541.125 235.169846 26959.212891 241.194519 14608.147461 245.091431 145036.5625 245.225388 19681.191406 246.076965 11211.075195 246.375687 8477.290039 249.122955 10118.251953 249.184891 80324.148438 259.204803 10163.581055 260.091431 331856.65625 263.102295 126607.242188 263.199646 61062.5 269.695099 7996.021484 277.117889 282496.65625 277.216675 24395.580078 278.101715 16909.425781 295.128387 920305.25 323.273163 28587.410156 341.283234 9693.732422 359.293915 131293.828125 402.333862 26104.400391 428.315582 71865.929688 446.26178 17014.369141 446.325653 417957.03125 593.39386 188475.015625 631.910461 9882.574219 653.415283 2410245.5 654.419983 37725.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016357841 PEPMASS=675.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1 INCHIAUX=RJCDAWMGNXGYCB-SXPMUSGHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357841 SCANS=413 54.52906 2755.605957 68.158989 3037.650879 75.044128 33579.5625 92.551491 17712.576172 99.034012 3350.312744 106.5047 3551.327881 111.46096 3283.732422 127.335167 3200.283936 202.083511 227910.90625 219.004837 3519.747803 256.093994 83654.0625 258.073517 7268.525879 300.08374 132365.828125 317.109833 26334.875 424.318817 15273.180664 533.135071 3515.756592 615.375793 27646.607422 657.386719 14265.349609 675.396729 639996.5625 676.395691 12827.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016357842 PEPMASS=675.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C38H56N2O7/c1-23(10-15-33(41)42)28-13-14-29-27-12-11-25-21-26(16-18-37(25,2)30(27)17-19-38(28,29)3)39-31(22-34(43)44)35(45)40-32(36(46)47-4)20-24-8-6-5-7-9-24/h5-9,23,25-32,39H,10-22H2,1-4H3,(H,40,45)(H,41,42)(H,43,44)/t23-,25-,26?,27+,28-,29+,30+,31?,32?,37+,38-/m1/s1 INCHIAUX=RJCDAWMGNXGYCB-SXPMUSGHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357842 SCANS=414 50.04929 2375.140625 65.127113 3744.443604 65.223831 2855.531982 75.044029 6554.629395 92.554047 13159.509766 106.002747 3518.239502 141.719467 3323.627441 142.911438 3292.44043 153.900681 3193.061035 187.005829 3777.835693 202.083664 56122.09375 202.101929 3379.05957 233.192551 3116.365234 233.839127 3507.827393 256.093353 20254.273438 286.407776 3291.861084 291.19223 3505.662354 300.083801 34127.375 300.110443 3496.369629 317.113068 5998.493164 615.377502 5157.062988 657.382751 5069.549805 675.397644 138000.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016357843 PEPMASS=585.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O5/c1-20(4-9-30(39)40)25-7-8-26-24-6-5-21-16-22(10-13-32(21,2)27(24)11-14-33(25,26)3)35-15-12-29(38)37-28(31(41)42)17-23-18-34-19-36-23/h18-22,24-28,35H,4-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28?,32+,33-/m1/s1 INCHIAUX=MQSXLMLAQRDVAC-JEOINBSOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357843 SCANS=415 50.073261 2454.123047 52.77771 2575.201172 55.390339 2620.073486 65.044456 27621.480469 68.981796 2847.886963 86.311783 2868.960449 90.055649 4137.009766 92.548698 7215.480469 92.554848 9129.920898 95.086472 3256.799316 96.966621 3088.425293 101.597054 3081.014404 109.101547 4398.491211 110.071579 107607.859375 110.077713 2608.954102 121.101334 4499.722168 122.071053 3366.06958 123.306473 3555.009033 124.889198 3197.350098 132.961563 3425.437988 135.116898 8478.555664 138.06633 6617.634766 149.132706 8736.867188 152.069504 3296.583496 152.081787 81885.414062 156.076614 130208.445312 161.132095 4856.974609 163.148193 5155.859375 164.082138 13772.475586 172.768402 3007.772949 177.126923 4579.881836 180.076462 45508.09375 181.108109 15379.385742 192.076233 4787.174316 195.13829 8077.693848 198.087204 184793.171875 209.102234 7764.287598 210.087051 84719.28125 227.113281 54365.144531 275.045258 3370.179443 359.29361 6387.736328 388.31955 31240.691406 410.904419 3547.767578 448.341461 92112.671875 510.491486 4465.77832 583.198792 3461.684814 585.400391 499978.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016357844 PEPMASS=585.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O5/c1-20(4-9-30(39)40)25-7-8-26-24-6-5-21-16-22(10-13-32(21,2)27(24)11-14-33(25,26)3)35-15-12-29(38)37-28(31(41)42)17-23-18-34-19-36-23/h18-22,24-28,35H,4-17H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28?,32+,33-/m1/s1 INCHIAUX=MQSXLMLAQRDVAC-JEOINBSOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357844 SCANS=416 55.427238 2389.028809 55.472618 2469.4646 57.148529 2922.735352 65.044228 6599.547363 83.554832 2824.009521 84.39991 2849.63623 85.325493 2535.022461 85.609459 2572.002441 86.447937 2684.630859 92.553383 13450.729492 110.071404 18857.494141 117.253113 2758.023926 123.682808 2943.637207 152.081635 10726.12793 156.076767 19743.085938 180.07663 5564.148438 198.087494 36413.328125 210.087753 12080.725586 216.527527 3038.733154 227.114578 5235.214844 397.042725 3448.138672 448.339203 18078.244141 470.89505 4116.87207 487.009064 4596.874023 491.590973 3154.021973 585.400757 114593.242188 586.403564 4274.366211 END IONS BEGIN IONS TITLE=CCMSLIB00016357845 PEPMASS=534.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N3O5/c1-18(6-11-26(34)35)22-9-10-23-21-8-7-19-17-20(33-25(27(36)37)5-4-16-32-28(31)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,33H,4-17H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,38)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=ZEGUAUIOFUFPBI-CAEKMZJLSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357845 SCANS=417 50.806332 2089.687256 52.733311 2163.099365 57.484459 5842.545898 59.376541 25603.330078 63.334591 2457.877197 70.065788 18591.583984 81.070374 11265.848633 83.085922 3440.917725 88.06794 3170.307129 91.851158 2877.894287 92.548714 9781.272461 92.555168 8157.770508 95.086037 15993.138672 107.085762 5580.235352 109.101463 11745.974609 113.071152 46943.511719 114.055031 3783.062012 115.086777 21234.423828 116.070847 13650.566406 121.101418 13568.571289 123.116837 7358.881348 130.097626 4300.867676 133.100586 4978.419922 135.116806 23092.107422 137.13266 3035.149902 147.117004 5772.05957 149.132675 24647.626953 151.112595 4736.461914 156.369598 3174.16333 159.076355 335291.625 159.117218 5232.583984 161.132019 3143.512207 163.147873 21965.015625 169.799942 2639.879639 175.148438 5390.610352 176.102875 71889.117188 177.127792 7330.853027 177.163834 9439.576172 181.12175 6324.042969 189.164276 4247.347168 191.141998 3242.80127 195.138412 19349.931641 203.179611 7194.011719 209.154205 8937.90918 217.194931 8440.05957 227.051956 3629.511719 231.210815 3611.01001 249.184952 11417.699219 263.200531 9348.691406 277.215271 5062.79834 335.157898 5077.592285 359.293762 39625.3125 376.321075 11748.950195 473.374268 9448.705078 474.356506 9621.995117 491.385162 14462.235352 517.363586 114875.546875 517.422913 1932.225708 534.389771 502669.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357846 PEPMASS=534.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51N3O5/c1-18(6-11-26(34)35)22-9-10-23-21-8-7-19-17-20(33-25(27(36)37)5-4-16-32-28(31)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,33H,4-17H2,1-3H3,(H,34,35)(H,36,37)(H3,31,32,38)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=ZEGUAUIOFUFPBI-CAEKMZJLSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357846 SCANS=418 50.443008 2358.461914 53.43161 2391.982422 57.484558 3797.429443 58.66127 2320.456299 59.37653 23950.240234 62.70715 2820.274902 64.975327 2398.884277 66.866623 2682.682373 67.054977 2925.864502 70.065742 11815.958008 81.070389 6970.48584 82.830994 2756.661133 92.547623 6067.117188 92.553658 12212.576172 93.65786 2879.880371 95.085899 11044.30957 107.085663 6207.693848 109.101517 16362.817383 113.071274 30692.333984 115.087051 14831.963867 116.070663 7286.599609 121.101227 11651.753906 123.116821 3968.209717 133.100784 3129.664307 135.116623 24625.814453 141.066177 3020.07666 148.246552 3023.706055 149.132248 23023.40625 159.076309 181810.078125 161.132309 3630.351562 163.111389 3925.618408 163.147903 18119.234375 175.148468 3310.836914 176.102768 40400.757812 177.127258 5175.5 177.163986 8953.506836 181.122299 8045.936523 189.164368 5320.572754 195.137802 14682.646484 203.179062 6423.367188 209.1539 5126.79834 211.793228 3268.003662 249.186386 5861.583984 252.325836 2894.078857 263.201324 6315.569824 277.217346 3368.073975 323.270111 4152.435059 359.293518 30962.753906 376.321136 13118.775391 473.375946 8103.647461 474.357147 7923.783691 491.38205 15637.945312 517.362854 104832.023438 534.389709 459025.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357847 PEPMASS=542.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO5/c1-20(5-12-31(38)39)25-9-10-26-24-8-7-22-18-23(13-15-32(22,2)27(24)14-16-33(25,26)3)34(4)19-30(37)21-6-11-28(35)29(36)17-21/h6,11,17,20,22-27,30,35-37H,5,7-10,12-16,18-19H2,1-4H3,(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,30?,32+,33-/m1/s1 INCHIAUX=IBVZOEDPUIOOHV-FBEHGRBYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357847 SCANS=419 54.39003 2152.7146 60.26202 3435.838379 60.264759 9645.649414 67.054932 2793.036865 73.995621 2529.091064 79.63443 2468.855225 81.070427 5669.098145 92.549309 9713.550781 93.070007 3210.279785 95.08596 9376.37793 103.497704 2544.939697 109.101692 8741.12793 121.101517 8366.600586 123.117577 3500.452148 135.116547 13905.286133 137.059738 3150.851318 149.132935 17608.330078 149.142792 3276.4375 151.075287 113066.546875 163.148132 12654.4375 177.127274 6512.460938 177.163254 4776.52832 181.12149 4232.101074 184.096619 26446.429688 189.164764 3741.034912 195.138275 10466.800781 203.180115 3945.865479 205.159622 3070.097656 205.516037 2864.297119 209.153381 4933.176758 249.185257 5952.10498 263.201019 4336.651855 330.815338 3260.505127 354.005402 3922.455566 359.294617 12477.361328 454.243652 3324.019531 524.371399 16802.75 542.383545 190033.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016357848 PEPMASS=542.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO5/c1-20(5-12-31(38)39)25-9-10-26-24-8-7-22-18-23(13-15-32(22,2)27(24)14-16-33(25,26)3)34(4)19-30(37)21-6-11-28(35)29(36)17-21/h6,11,17,20,22-27,30,35-37H,5,7-10,12-16,18-19H2,1-4H3,(H,38,39)/t20-,22-,23?,24+,25-,26+,27+,30?,32+,33-/m1/s1 INCHIAUX=IBVZOEDPUIOOHV-FBEHGRBYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357848 SCANS=420 57.995499 2467.443604 60.26469 8659.466797 65.424789 2506.567383 81.070358 7880.229492 83.085907 4139.01416 91.054558 3338.778564 92.553268 13856.807617 95.085876 11295.474609 107.085602 6096.340332 109.101219 15045.410156 119.048531 3170.671143 121.101334 14275.425781 123.116798 3350.894775 133.100586 4036.716064 135.116882 21801.916016 137.059204 4268.852539 137.131332 3033.328369 149.132401 24679.285156 151.075241 187467.828125 151.087708 7486.143555 163.148026 18018.841797 177.127457 9008.429688 177.163315 5257.278809 181.122437 4107.916504 184.096664 57511.34375 189.163467 7173.47168 195.137985 13238.181641 203.179672 4917.264648 209.153275 7497.42041 217.195251 4450.999512 235.170044 3247.558105 249.184875 9369.196289 263.201324 4892.291992 323.272675 4313.722656 346.527557 3416.925049 359.293365 24924.863281 486.936432 4202.252441 524.374023 11941.259766 542.383179 172421.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016357849 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(O)CN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(4-11-27(34)35)23-8-9-24-22-7-5-19-16-20(32-26(28(36)37)10-6-21(33)17-31)12-14-29(19,2)25(22)13-15-30(23,24)3/h18-26,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1 INCHIAUX=PLMVLZAFSMJVFF-DMFBGXOMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357849 SCANS=421 57.932629 27528.251953 61.830479 2520.673828 79.011467 2427.823242 79.138031 2372.927246 81.070518 5023.803711 82.065483 8919.830078 83.047348 2831.643555 83.086197 2730.647461 87.556198 2662.881348 87.562302 2563.306396 92.554047 11618.954102 95.085831 7577.371094 100.076027 14805.635742 107.041107 2639.345459 109.101349 13386.923828 121.101089 6294.012695 128.070618 80665.351562 133.100815 3698.62207 135.116562 15098.515625 145.09697 29096.833984 146.081345 8608.800781 149.132233 16155.429688 161.662888 2621.402588 163.107529 36181.355469 163.147812 14478.348633 170.885986 2721.468506 177.126999 3736.450684 177.164185 3833.537842 181.123215 3246.875732 189.163635 4643.751465 195.138016 10421.740234 203.179901 4544.329102 209.153717 3275.702148 213.897873 2776.775391 214.309357 2974.223389 249.183929 5007.525879 359.295471 12125.62793 466.702667 3065.346191 503.382263 11157.819336 521.394409 533526.375 522.398254 3524.454834 END IONS BEGIN IONS TITLE=CCMSLIB00016357850 PEPMASS=521.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O5/c1-18(4-11-27(34)35)23-8-9-24-22-7-5-19-16-20(32-17-21(33)6-10-26(31)28(36)37)12-14-29(19,2)25(22)13-15-30(23,24)3/h18-26,32-33H,4-17,31H2,1-3H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1 INCHIAUX=KLCXJCHEVKPHFP-DMFBGXOMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357850 SCANS=422 57.932629 27528.251953 61.830479 2520.673828 79.011467 2427.823242 79.138031 2372.927246 81.070518 5023.803711 82.065483 8919.830078 83.047348 2831.643555 83.086197 2730.647461 87.556198 2662.881348 87.562302 2563.306396 92.554047 11618.954102 95.085831 7577.371094 100.076027 14805.635742 107.041107 2639.345459 109.101349 13386.923828 121.101089 6294.012695 128.070618 80665.351562 133.100815 3698.62207 135.116562 15098.515625 145.09697 29096.833984 146.081345 8608.800781 149.132233 16155.429688 161.662888 2621.402588 163.107529 36181.355469 163.147812 14478.348633 170.885986 2721.468506 177.126999 3736.450684 177.164185 3833.537842 181.123215 3246.875732 189.163635 4643.751465 195.138016 10421.740234 203.179901 4544.329102 209.153717 3275.702148 213.897873 2776.775391 214.309357 2974.223389 249.183929 5007.525879 359.295471 12125.62793 466.702667 3065.346191 503.382263 11157.819336 521.394409 533526.375 522.398254 3524.454834 END IONS BEGIN IONS TITLE=CCMSLIB00016357851 PEPMASS=503.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C31H54N2O3/c1-21(8-13-29(35)36)26-11-12-27-25-10-9-23-20-24(33-19-7-5-6-18-32-22(2)34)14-16-30(23,3)28(25)15-17-31(26,27)4/h21,23-28,33H,5-20H2,1-4H3,(H,32,34)(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=LYIYWSNSLNOPQH-VZNHEGFASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357851 SCANS=423 52.07198 31254.175781 55.932461 148295.796875 55.935452 1484978.125 58.645248 31387.101562 67.054993 44437.355469 72.045021 57817.023438 78.952072 30072.15625 81.070427 219028.796875 83.085747 40357.382812 86.096977 755447.25 91.351418 35225.8125 92.548981 106091.648438 92.555191 84680.632812 95.086098 257439.3125 107.085739 149232.125 109.101334 232925.640625 112.630798 32819.851562 121.101181 224392.6875 123.11705 105874.679688 125.852791 58586.832031 127.075592 40216.09375 128.107056 2353211.25 133.101227 127525.453125 135.116684 476202.125 143.359177 38506.554688 145.133438 6221462.5 147.11647 105036.726562 149.132385 381151.0625 153.090729 51978.421875 161.131989 56394.410156 163.11142 65346.90625 163.147675 290661.46875 167.106339 53530.421875 175.146927 53691.660156 177.126984 159973.71875 177.163376 70107.34375 181.122391 101196.515625 187.149612 72608.070312 189.163864 75510.078125 193.121597 40573.824219 195.137833 282136.21875 202.831055 44875.960938 203.179245 102557.75 205.159164 36435.6875 205.764648 42989.484375 217.193283 46394.714844 249.18515 135130.03125 263.199707 121418.53125 292.738678 44703.976562 310.813385 41877.503906 327.121246 38325.960938 359.294464 163172.71875 419.928192 53538.875 503.266327 176960.53125 503.420197 27026262.0 504.422577 146040.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357852 PEPMASS=503.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C31H54N2O3/c1-21(8-13-29(35)36)26-11-12-27-25-10-9-23-20-24(33-19-7-5-6-18-32-22(2)34)14-16-30(23,3)28(25)15-17-31(26,27)4/h21,23-28,33H,5-20H2,1-4H3,(H,32,34)(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=LYIYWSNSLNOPQH-VZNHEGFASA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357852 SCANS=424 55.935478 29606.693359 71.218979 2416.538818 72.045082 4055.241943 73.46888 2511.21875 86.097061 15945.581055 92.55011 11464.563477 93.234077 2855.871338 95.08596 7802.114258 109.101196 5124.697266 112.389809 2732.759521 121.101562 5452.925293 128.107071 53236.324219 135.116516 9776.432617 145.133408 111932.195312 147.116119 3394.931152 149.132553 9335.853516 163.147995 6731.746582 181.121429 3323.955811 194.221634 2787.222412 195.137863 9147.189453 203.627014 2493.395752 232.676804 3015.963135 250.411133 3094.763428 256.396393 2756.320557 503.420166 545818.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357853 PEPMASS=506.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H47NO6/c1-17(5-10-26(32)33)22-8-9-23-21-7-6-19-15-20(30-25(27(34)35)16-36-18(2)31)11-13-28(19,3)24(21)12-14-29(22,23)4/h17,19-25,30H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1 INCHIAUX=QWRYLEWWNVYPBZ-NJVOUTKFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357853 SCANS=425 56.258251 2261.208252 56.2607 8061.045898 58.951649 2315.338623 65.530693 2603.513916 76.891609 2282.700439 81.070427 11458.663086 83.085777 2879.843994 88.03981 11992.783203 92.552223 13393.537109 93.069847 3072.178711 95.085861 15557.350586 102.054993 2594.275391 106.050148 10715.821289 107.085999 7554.897461 109.101463 16021.324219 121.101318 17945.685547 123.116966 6951.156738 130.050308 5119.613281 133.100708 4351.536133 135.116852 27981.255859 147.116577 4489.671387 148.060364 45551.039062 149.132324 27257.427734 151.147919 2770.004639 157.542603 3515.246338 163.147736 23831.480469 167.106644 3577.43457 175.14801 3729.321533 177.127426 9228.547852 177.163376 8731.280273 181.122223 8166.473633 189.164703 5582.625 195.138184 17745.40625 199.412674 3030.056152 200.718445 2966.214355 203.179626 7966.512207 205.159042 4411.012695 209.153458 6266.22998 217.195099 5738.474609 223.169083 4338.768555 231.209747 3215.923828 235.167892 2868.894043 249.14888 2899.272949 249.184906 10763.123047 250.200348 2574.240967 263.199799 6128.077637 334.225464 3267.606201 359.294098 35697.347656 412.065399 3624.708252 446.325287 3961.790283 473.06073 2955.593018 506.347412 177228.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016357854 PEPMASS=506.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H47NO6/c1-17(5-10-26(32)33)22-8-9-23-21-7-6-19-15-20(30-25(27(34)35)16-36-18(2)31)11-13-28(19,3)24(21)12-14-29(22,23)4/h17,19-25,30H,5-16H2,1-4H3,(H,32,33)(H,34,35)/t17-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1 INCHIAUX=QWRYLEWWNVYPBZ-NJVOUTKFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357854 SCANS=426 56.2607 34905.820312 60.044991 2670.473877 65.105171 2934.211426 66.364601 2741.842773 67.054993 7150.035156 67.567772 2693.392334 79.054863 2908.653564 81.070534 40478.277344 83.086113 14831.952148 88.039848 76465.882812 92.549454 7252.552734 92.555389 5297.921875 93.070457 13089.226562 95.085999 63341.523438 95.09166 5758.357422 97.101852 2998.376465 101.060066 5366.306152 102.055183 6926.635254 106.050194 68554.71875 107.085716 32003.464844 107.952438 3275.199219 109.101486 62152.464844 119.085838 4706.657715 121.101387 58516.140625 123.080223 6521.700195 123.116966 22742.818359 127.075333 6640.616699 130.049988 37501.472656 131.03392 12419.824219 133.101059 16671.554688 135.11676 95904.164062 137.096054 5071.202637 137.132492 8506.324219 145.101059 3693.494385 147.116608 15728.500977 148.047653 3319.877197 148.060333 264137.46875 149.132492 98996.578125 150.898163 3429.077148 151.111923 9451.084961 151.148392 10788.189453 153.091278 11629.560547 159.116714 11609.051758 161.132568 18547.589844 163.111725 11387.25293 163.147964 81626.625 165.127701 5314.740723 167.106949 18009.814453 169.122421 5265.046387 173.132339 5103.811035 175.147873 16107.323242 177.127289 23612.583984 177.163589 36870.28125 181.122055 38159.109375 187.148376 8636.77832 189.163376 25555.941406 191.142776 7751.921387 191.179596 8553.073242 193.121719 5242.429199 195.137817 71436.929688 195.155701 3957.92041 201.163727 8026.766602 203.179565 29325.658203 205.159302 7558.89209 205.195465 4383.402344 207.137238 4672.349121 209.153641 26154.019531 213.163391 5566.86377 217.159515 5344.969727 217.194489 21065.333984 219.174652 6421.655762 221.153778 5844.416504 223.169769 10535.727539 227.178864 5118.320801 228.530563 3751.025146 231.175751 6320.724609 233.189056 3543.283203 235.169113 14573.325195 237.184723 7117.939941 245.189545 4183.324219 245.226334 9934.708984 249.184586 45896.945312 259.205719 5891.406738 263.200226 31035.951172 277.216461 15228.487305 300.746765 3610.435547 303.232788 8700.098633 323.274506 13254.642578 333.780457 3135.273193 339.539185 3082.629395 341.285126 10877.919922 359.294159 146900.359375 359.339935 5768.165527 367.36319 3325.44873 446.323944 6068.894043 506.347717 678030.5625 506.42569 32031.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016357855 PEPMASS=496.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-19-24(33-20-29(34)22-7-5-4-6-8-22)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=LLFAQSVDRIABHA-PIHOGDNHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357855 SCANS=427 53.151798 9564.296875 55.150082 6467.822754 55.153011 38657.984375 58.51347 2734.101074 60.19632 2413.283691 67.234108 2215.877441 81.070641 16497.074219 83.086021 8521.491211 89.091301 3662.100098 91.054916 3825.057373 92.547577 5570.215332 92.553177 12890.761719 93.070251 7116.335938 93.545357 3291.92334 95.085999 24920.753906 97.064613 2861.763184 101.059937 3614.397705 103.054283 3362.354736 107.085899 12145.051758 109.101486 25985.238281 119.085426 3372.884521 120.080963 341381.71875 121.101303 24067.421875 123.116959 9705.417969 128.417725 3351.743896 133.100983 8391.333984 135.11676 37845.445312 137.132523 3741.930176 137.628922 2965.972412 138.0914 20482.832031 145.100998 3752.678711 147.117081 8282.8125 149.096848 4478.699707 149.132401 35789.921875 161.132462 7376.868652 163.112122 4732.626465 163.147903 26010.486328 167.107178 6830.504395 175.14888 3303.350098 177.127289 11484.953125 177.163635 7764.460938 181.122513 13002.200195 181.449875 3275.885254 187.148712 5866.32373 189.163544 8378.166992 195.13736 20586.251953 203.178543 12597.331055 207.137955 3257.389648 209.152145 6799.318359 217.194931 5130.250977 236.324539 2657.318115 249.184692 11970.65918 263.2005 6995.950684 277.215759 6223.331055 314.684204 3312.149658 325.98941 3438.272705 359.292267 18478.123047 478.367279 196391.828125 479.366333 3433.782471 496.377991 761148.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016357856 PEPMASS=496.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H49NO3/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-19-24(33-20-29(34)22-7-5-4-6-8-22)15-17-31(23,2)28(25)16-18-32(26,27)3/h4-8,21,23-29,33-34H,9-20H2,1-3H3,(H,35,36)/t21-,23-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=LLFAQSVDRIABHA-PIHOGDNHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357856 SCANS=428 51.553959 2060.792725 52.022812 2349.625732 53.374592 4421.02832 55.373001 6352.491699 55.375992 31130.865234 64.300629 2319.333252 81.070358 9441.181641 82.073402 3282.156006 83.086182 3548.576172 83.752663 2801.970703 90.231743 2720.797607 92.549553 11247.198242 93.07048 3093.653809 94.514687 2892.39502 95.016037 2692.469727 95.086021 12708.230469 96.089706 6855.070801 102.015007 2671.815186 107.085892 7969.799805 109.10144 12815.998047 110.104973 5489.720215 120.08094 192857.796875 121.075844 3823.914062 121.084343 97263.890625 121.101151 8967.852539 122.088028 13401.904297 122.104691 6859.68457 122.825768 3171.418945 123.117149 3897.671631 124.12011 4226.829102 135.117111 13392.996094 136.120117 9429.424805 137.123459 4201.708496 138.091141 11914.061523 139.094696 8832.538086 140.070724 24332.101562 147.115509 3217.34375 149.132645 11570.716797 150.136017 11088.161133 161.115784 3773.171631 161.132233 3939.984619 163.14801 10569.418945 164.151932 10085.130859 167.106293 3164.226807 175.148117 3243.791016 177.127426 3274.36792 189.163269 4241.661133 195.137955 9902.780273 196.141602 11397.686523 197.146103 2993.207275 210.155884 3549.471191 249.18428 3942.179932 250.18837 6830.997559 254.11734 5130.526855 255.422348 2924.612549 278.2229 2959.142578 293.433716 3389.886719 325.283569 2851.560303 359.291809 4815.631348 360.298401 7668.871582 361.301331 8134.122559 399.41507 2905.225342 465.016998 3363.883057 480.374237 93291.257812 498.384644 606899.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357857 PEPMASS=500.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoethanolamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCOP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46NO6P/c1-17(4-9-24(28)29)21-7-8-22-20-6-5-18-16-19(27-14-15-33-34(30,31)32)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)(H2,30,31,32)/t17-,18-,19?,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=UYMRRAMTPIORDU-ZUYASDFJSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch3_P7_C2.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357857 SCANS=429 55.590199 9416.501953 62.555988 2131.503662 71.765259 3005.029297 81.374329 2597.915771 88.54512 2302.028809 92.551247 13860.868164 93.349907 2684.10083 121.100723 3671.987061 135.11673 5694.04248 142.026321 29070.117188 163.14801 3582.144775 184.531158 3006.400146 359.294373 5254.959961 384.328705 2987.370117 402.336029 99897.664062 468.141693 2630.621582 482.302399 8192.860352 486.859131 3215.757324 500.312897 203234.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016357858 PEPMASS=448.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO4/c1-16(5-10-24(29)30)21-8-9-22-20-7-6-18-15-19(28-17(2)25(31)32)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,28H,5-15H2,1-4H3,(H,29,30)(H,31,32)/t16-,17?,18-,19?,20+,21-,22+,23+,26+,27-/m1/s1 INCHIAUX=YCIZYLLOAZMATJ-WVURHFAMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357858 SCANS=430 58.192402 2115.207031 60.642029 2069.843506 61.285271 2320.258789 67.054947 5199.628906 80.943611 2658.740234 81.070541 35144.320312 83.086288 15413.530273 90.055481 117731.5625 92.548279 7654.587891 92.554543 7340.145996 93.070297 10712.203125 95.086014 55369.457031 99.045143 2756.317871 101.059883 6193.199707 107.085777 23975.9375 109.10144 52315.589844 119.085732 5021.958984 121.10125 48256.957031 123.117088 28246.556641 127.075333 5449.30127 133.101044 11027.116211 135.116821 88785.742188 135.124908 1941.258179 137.096237 4370.728027 137.132416 11414.399414 141.091309 5678.915527 145.100784 3830.059814 147.106613 3194.676514 147.116287 14765.683594 149.096207 4879.278809 149.123398 2447.597412 149.132385 112718.1875 151.111588 9834.275391 151.147766 9345.052734 153.091049 9834.323242 155.106506 3647.288086 157.103378 3569.960693 159.116501 8908.244141 161.132172 14060.867188 163.111542 7248.413086 163.135941 1942.006714 163.147903 82648.9375 165.127747 5979.770508 167.10675 14012.729492 173.132202 9028.106445 175.148132 9789.722656 177.12738 23533.126953 177.163406 34300.792969 181.121902 35321.679688 185.131668 3391.228027 187.148071 15163.347656 189.163254 23338.056641 191.143082 6947.193848 191.179977 7096.46582 193.121552 5634.869141 195.137665 57615.960938 199.147217 3570.772217 203.17894 31180.419922 205.158569 14426.010742 205.194763 4276.547363 207.137741 5834.651367 209.153519 23946.0 213.163696 5530.121094 217.195251 25271.333984 219.175522 6413.033203 219.209213 3966.215332 221.153503 6924.770996 223.169266 12292.522461 227.178253 4164.747559 231.176178 7030.594727 231.210403 8916.057617 235.169617 18464.662109 241.169693 2752.570312 241.194778 6258.150391 245.189438 5570.500977 245.226013 12050.457031 249.184662 40043.964844 259.205414 5900.137695 263.200134 35483.75 277.216156 15094.801758 289.218231 3391.904785 303.232239 5136.227051 323.272888 13685.536133 341.284241 12368.75293 359.259216 3786.687256 359.293762 143956.28125 394.339325 3115.01123 427.583527 2969.543945 448.341522 743247.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016357859 PEPMASS=448.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO4/c1-16(5-10-24(29)30)21-8-9-22-20-7-6-18-15-19(28-17(2)25(31)32)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,28H,5-15H2,1-4H3,(H,29,30)(H,31,32)/t16-,17?,18-,19?,20+,21-,22+,23+,26+,27-/m1/s1 INCHIAUX=YCIZYLLOAZMATJ-WVURHFAMSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357859 SCANS=431 50.434391 2391.566406 51.398159 2184.52002 51.824699 2776.320312 55.022369 2034.623535 55.655201 2295.50293 59.875832 2296.445557 67.054901 5558.804688 79.054626 2854.769043 81.070557 32709.160156 83.086029 11878.155273 90.049828 5072.365234 90.055519 125899.226562 92.553383 11603.074219 93.070473 5102.982422 95.08606 45137.5625 97.065163 2926.770264 101.059982 3011.77002 105.07032 3381.057129 107.085907 20096.128906 109.101517 32250.208984 119.085426 5117.257324 121.101318 35117.242188 122.972832 2878.195312 123.117027 16365.892578 127.07576 6246.366211 131.085419 3136.51709 133.101212 9439.46875 135.116776 63864.820312 137.095779 3950.643799 137.132248 8274.917969 147.116699 9666.899414 149.096191 4201.207031 149.132401 73606.960938 151.112122 8339.387695 151.147842 4403.924805 153.091263 6381.836426 159.116684 7589.042969 161.13269 8994.637695 163.111115 6266.395508 163.147949 57129.070312 163.160294 4558.268066 167.106873 11366.833008 175.148422 11788.080078 177.127716 17969.460938 177.164078 27214.251953 181.122574 17901.240234 187.148331 8015.540039 189.163483 15978.444336 191.143555 4162.344238 191.179321 4055.572754 193.122009 2733.632568 195.137558 50577.867188 201.162933 3719.5625 203.179642 17725.140625 205.157898 5379.34082 207.136917 4135.525391 209.153259 17984.189453 213.163773 3582.911377 217.194427 16764.923828 219.174683 2890.78125 221.153 3468.854248 223.169174 7654.969238 227.179611 3829.711914 231.174942 4350.452148 231.212524 6046.287598 235.169174 9663.071289 237.161011 2724.075195 237.185562 4445.149414 241.194839 4647.545898 245.227997 6886.300293 249.184784 31464.144531 259.204529 6126.929688 263.200867 26232.300781 277.216309 11558.244141 285.756287 2618.539551 303.229462 4363.384277 323.272034 14332.464844 341.283142 9771.904297 359.293976 97325.585938 448.341583 434738.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357860 PEPMASS=533.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N4O4/c1-18(6-11-26(35)36)22-9-10-23-21-8-7-19-17-20(34-25(27(37)38)5-4-16-33-28(31)32)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25,34H,4-17H2,1-3H3,(H,35,36)(H,37,38)(H4,31,32,33)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=RGNLDSBDMCQZSG-SWUSJMOOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357860 SCANS=432 52.70623 22132.041016 59.263908 25292.492188 59.26722 210001.984375 60.056412 34271.664062 60.236141 4789.654785 63.639069 6165.956055 70.06218 12379.8125 70.065887 227812.296875 72.08149 83506.0625 73.729553 5293.900879 81.070381 27814.480469 92.546593 5497.125 92.551331 45317.332031 93.070297 10887.001953 95.086052 48105.625 97.076408 24916.574219 98.060349 17549.806641 105.542068 6332.357422 107.085953 10652.117188 109.101532 45127.796875 112.087196 295707.75 114.102814 429803.5625 115.086594 28527.363281 116.070847 348273.21875 116.077583 6271.646973 119.575943 5356.720703 121.101173 30669.904297 123.117554 10994.338867 127.076363 5698.887695 130.097443 156322.953125 133.101196 12524.257812 133.349243 14885.121094 135.116776 69557.03125 137.13205 10397.855469 140.082016 14180.296875 145.101105 6605.424316 147.116821 12490.573242 149.132309 75275.539062 151.11174 7345.691406 153.091675 6983.495117 158.078857 15574.041016 158.092285 606089.0625 158.105927 14290.314453 161.131897 8380.267578 163.14798 62183.738281 167.10614 8631.566406 175.118774 105337.273438 175.149368 7964.782715 177.12735 25043.207031 177.164062 14716.453125 181.122559 28275.167969 187.148682 10543.099609 189.164108 8049.643555 191.142776 10549.882812 195.137985 44520.738281 203.179474 20417.572266 205.158783 10799.586914 209.153824 15222.515625 223.16626 7446.330078 249.185287 23985.298828 263.201294 16099.100586 270.329407 7831.946777 323.27536 7628.254883 359.293701 63835.066406 376.31958 14275.241211 385.868134 6273.950195 408.84845 8285.398438 430.318878 7503.941895 430.367523 226138.625 470.373779 11332.874023 473.372589 14337.211914 474.357483 435047.71875 487.399353 39736.609375 489.414642 78701.164062 507.850372 6542.583984 515.394592 66124.132812 516.380737 8791.193359 533.240479 22629.021484 533.405762 3899028.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357861 PEPMASS=533.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N4O4/c1-18(6-11-26(35)36)22-9-10-23-21-8-7-19-17-20(34-28(32)33-16-4-5-25(31)27(37)38)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-25H,4-17,31H2,1-3H3,(H,35,36)(H,37,38)(H3,32,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=AKYMXQPPOLYBSK-SWUSJMOOSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357861 SCANS=433 52.70623 22132.041016 59.263908 25292.492188 59.26722 210001.984375 60.056412 34271.664062 60.236141 4789.654785 63.639069 6165.956055 70.06218 12379.8125 70.065887 227812.296875 72.08149 83506.0625 73.729553 5293.900879 81.070381 27814.480469 92.546593 5497.125 92.551331 45317.332031 93.070297 10887.001953 95.086052 48105.625 97.076408 24916.574219 98.060349 17549.806641 105.542068 6332.357422 107.085953 10652.117188 109.101532 45127.796875 112.087196 295707.75 114.102814 429803.5625 115.086594 28527.363281 116.070847 348273.21875 116.077583 6271.646973 119.575943 5356.720703 121.101173 30669.904297 123.117554 10994.338867 127.076363 5698.887695 130.097443 156322.953125 133.101196 12524.257812 133.349243 14885.121094 135.116776 69557.03125 137.13205 10397.855469 140.082016 14180.296875 145.101105 6605.424316 147.116821 12490.573242 149.132309 75275.539062 151.11174 7345.691406 153.091675 6983.495117 158.078857 15574.041016 158.092285 606089.0625 158.105927 14290.314453 161.131897 8380.267578 163.14798 62183.738281 167.10614 8631.566406 175.118774 105337.273438 175.149368 7964.782715 177.12735 25043.207031 177.164062 14716.453125 181.122559 28275.167969 187.148682 10543.099609 189.164108 8049.643555 191.142776 10549.882812 195.137985 44520.738281 203.179474 20417.572266 205.158783 10799.586914 209.153824 15222.515625 223.16626 7446.330078 249.185287 23985.298828 263.201294 16099.100586 270.329407 7831.946777 323.27536 7628.254883 359.293701 63835.066406 376.31958 14275.241211 385.868134 6273.950195 408.84845 8285.398438 430.318878 7503.941895 430.367523 226138.625 470.373779 11332.874023 473.372589 14337.211914 474.357483 435047.71875 487.399353 39736.609375 489.414642 78701.164062 507.850372 6542.583984 515.394592 66124.132812 516.380737 8791.193359 533.240479 22629.021484 533.405762 3899028.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357862 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 INCHIAUX=LOLNQDCEZIFYPH-HAKYOZRXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357862 SCANS=434 54.59404 35326.652344 64.278503 2994.522949 67.020317 2475.509766 74.024467 7068.722168 77.759102 2705.260742 81.070618 20458.261719 83.086182 5939.608398 87.005692 2801.371582 87.055817 72063.984375 88.039848 5324.99707 88.591133 2750.210693 92.550888 19880.318359 95.086067 30577.001953 97.102028 4084.456787 105.069809 3788.863037 107.085739 15731.876953 109.101479 26168.824219 111.342796 2554.042725 116.034538 17936.640625 119.085907 4494.379883 121.101044 19964.875 123.11676 13184.374023 124.356842 3036.044922 133.060715 434811.53125 133.100998 8679.306641 135.116669 50334.078125 135.126465 3969.714844 137.219391 2991.747803 143.994659 2622.912598 147.116409 7033.364746 149.095947 5599.366699 149.121201 5998.480957 149.132431 55118.042969 153.090881 5216.064941 155.220139 2833.317139 159.116806 6110.470215 161.132431 8952.308594 163.111511 5338.870117 163.147598 42043.871094 167.10672 8150.141113 173.132614 4350.150391 175.148331 8080.313477 177.127563 12433.463867 177.163254 15737.547852 181.122238 15510.621094 187.147354 3342.026855 189.163589 14889.453125 191.143158 5834.135742 193.122528 3406.950439 195.137924 30782.222656 201.163696 4646.066406 203.179306 14032.629883 204.753983 3208.297363 205.15892 10048.400391 207.137817 3201.455322 209.152969 13676.865234 217.194824 10124.652344 219.174484 3860.906006 221.153671 3953.488037 223.169525 3465.211182 231.210297 3928.327148 235.168594 7594.129395 245.227127 5799.210449 249.18457 18900.076172 263.200134 13790.788086 277.216217 6889.31543 290.562256 2771.195557 303.232544 4278.067871 323.271271 6030.253418 339.355652 2890.983398 341.284607 4805.941895 357.278595 11058.768555 359.29361 58251.574219 420.720581 3203.873779 432.310791 20318.394531 445.338837 3196.166504 476.939423 3167.237305 491.34729 661470.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016357863 PEPMASS=491.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 INCHIAUX=LOLNQDCEZIFYPH-HAKYOZRXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357863 SCANS=435 54.594051 21819.585938 57.695061 2406.344238 57.837181 2381.44043 60.903549 2139.265869 65.009644 2466.681152 75.303284 2634.845703 81.070572 15159.234375 83.086082 3644.810059 87.055878 32939.738281 88.040001 3766.573975 92.549377 9794.826172 92.55558 6078.661621 93.070374 3782.672363 95.085876 16326.734375 107.085709 9037.052734 109.10128 19376.537109 113.793739 2468.69043 116.03466 7355.193848 118.973953 2923.558594 121.093491 2901.034912 121.101097 18890.789062 123.005051 2583.346924 123.11657 7548.900879 132.064758 2752.408447 133.060745 227935.484375 133.101242 3467.497314 133.573441 3295.477783 135.116592 29640.019531 135.606323 2741.153076 137.132858 3457.125244 147.116745 8587.664062 149.132324 34796.621094 151.147858 2715.820557 153.091492 3127.484131 161.132843 3412.781738 163.147659 26690.712891 167.107132 5886.167969 175.147812 4831.304688 177.127243 6500.003418 177.163452 12020.25293 181.122055 8168.514648 187.147736 5475.349609 189.164215 8193.59668 195.13855 15307.957031 203.179459 12543.069336 204.711777 2804.717529 205.159073 5322.370117 209.153915 6421.51123 217.194794 5977.84082 221.154968 3261.193604 231.173553 2781.609375 236.64827 2981.885742 241.194717 3307.536621 245.373138 2793.218994 249.184692 13855.199219 263.200256 8231.375 277.214661 6463.793457 323.27243 3059.45874 359.294189 38457.515625 398.168488 3093.312256 420.773254 3575.934814 432.31131 17062.960938 432.81076 3293.593506 445.341766 4147.658203 483.364471 3181.545898 491.347382 446435.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016357864 PEPMASS=513.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O5/c1-16(4-9-25(32)33)20-7-8-21-19-6-5-17-14-18(30-23(26(34)35)15-24(29)31)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,30H,4-15H2,1-3H3,(H2,29,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 INCHIAUX=LOLNQDCEZIFYPH-HAKYOZRXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357864 SCANS=436 57.036461 13329.857422 64.212708 2726.02002 88.854927 2441.323975 92.552902 15196.998047 95.450783 2483.675049 113.384987 2520.310791 138.015991 45507.515625 155.042328 11761.478516 259.924438 2704.979004 281.416962 3272.408936 375.134613 2902.53125 410.30188 16850.228516 453.389282 3738.153809 454.292175 49786.3125 469.338776 7652.539551 513.329163 280535.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016357865 PEPMASS=492.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(29-23(26(34)35)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,29H,4-15H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 INCHIAUX=XTJIIIUIFFGHTD-HAKYOZRXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357865 SCANS=437 54.701069 3183.815674 54.703442 10153.952148 54.706558 8344.65332 59.05727 2442.538818 59.58482 2580.843506 67.055031 2534.917236 74.024162 6438.862793 81.070488 15071.670898 83.086617 3726.376709 86.060593 13490.101562 88.039726 14617.669922 91.055099 4470.435059 92.549393 10652.402344 92.555618 4710.493164 93.070877 5190.538574 95.085999 23975.804688 97.065369 3062.915527 101.060783 3276.206299 107.086166 11159.452148 109.101357 18029.089844 116.034569 13287.260742 117.070023 118560.78125 117.078201 4720.276855 118.086502 4367.053223 121.101303 17513.869141 123.108467 2412.218994 123.117363 9501.914062 131.085571 47272.402344 132.065475 51349.808594 133.060867 5298.012695 133.069138 16172.316406 133.101517 4218.944824 134.044754 78933.484375 134.070587 5988.826172 134.081299 6053.63623 135.116653 26377.671875 137.133362 3513.178711 145.101501 4177.741699 147.116196 3775.068115 149.132416 37075.542969 150.13591 3320.174316 159.117477 5983.533691 161.133087 4841.817383 163.111435 2866.336426 163.148026 23616.773438 167.1073 4826.766602 170.290176 3150.073486 175.107941 6653.085938 175.148361 4359.052734 177.128296 9846.091797 177.164001 11300.457031 181.123001 10793.741211 185.215897 2770.174316 189.164322 9976.456055 191.143829 5518.63916 191.179245 3341.434814 195.137222 17858.128906 201.163818 37805.0 203.180573 9803.891602 205.160156 5406.584961 209.154724 8287.207031 217.196335 4725.564941 235.168991 6005.070312 245.227859 3311.781982 246.819748 3168.240234 249.185333 11041.441406 263.201263 8352.890625 277.217316 3705.324219 323.274139 5850.008789 341.28598 3735.227783 359.293854 42098.292969 361.300568 5301.40918 492.351044 219096.34375 500.315704 2921.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016357866 PEPMASS=492.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(29-23(26(34)35)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23,29H,4-15H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)/t16-,17-,18?,19+,20-,21+,22+,23?,27+,28-/m1/s1 INCHIAUX=XTJIIIUIFFGHTD-HAKYOZRXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357866 SCANS=438 54.703388 22840.8125 58.062969 2480.790771 67.055038 3232.278076 73.002457 2328.634521 74.024178 4675.734375 81.070518 22584.625 83.085922 10044.879883 88.039833 12111.913086 88.268112 3780.947754 92.549431 15944.569336 92.555649 4895.01709 93.070419 5709.750488 95.086113 38227.421875 98.856049 2849.080566 107.085831 16314.231445 109.101463 34062.371094 116.034126 19159.955078 121.101227 26537.296875 123.116928 15118.324219 133.101318 10196.897461 134.034302 5625.97168 134.044739 155632.421875 135.116745 60109.101562 137.132401 7014.693848 147.116669 7423.481445 149.120026 3429.161865 149.132324 68000.335938 150.398376 2848.043213 151.111221 3904.817139 151.148621 3245.246338 153.090744 4633.188477 159.116913 6395.226074 161.132416 11867.96875 163.111954 4153.766113 163.147919 58359.464844 167.1064 11374.669922 175.14827 8278.981445 177.12796 14612.291992 177.163605 25533.810547 181.122498 17418.09375 187.148712 3714.47583 189.163452 17221.474609 191.143661 8205.987305 191.178879 5001.258789 193.122284 4713.895996 194.085831 3405.75 195.137802 38055.75 201.163132 5819.840332 203.178925 17805.013672 205.15834 7902.769531 205.176529 3080.861328 207.13797 3961.867188 209.153214 13644.342773 213.163223 3940.026123 217.194901 13261.244141 219.173355 4962.231934 221.152466 3871.068848 223.168427 5758.554199 227.178711 3658.189453 231.173737 3906.797607 231.210556 5814.342285 235.168655 12506.693359 245.189499 3379.767822 245.226547 6830.716309 249.184525 28558.910156 259.205414 4780.244141 263.200287 19015.025391 277.216095 11437.857422 303.231079 6803.51709 323.27298 8000.068359 341.282257 9463.000977 359.293793 98957.414062 492.331329 440246.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016357867 PEPMASS=506.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO6/c1-17(4-10-25(31)32)21-7-8-22-20-6-5-18-16-19(30-24(27(35)36)9-11-26(33)34)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,30H,4-16H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=KUFOUZUFKQQQNX-IFQAWXPXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357867 SCANS=439 50.03936 2256.504395 52.836658 2222.594971 56.26054 6254.052246 60.06546 2369.985107 60.95734 2429.772705 62.90234 2197.572021 81.07032 3357.229492 83.282623 2565.949951 92.552696 17710.480469 95.086121 4775.70459 107.085854 4129.841797 109.101784 5935.291016 118.251717 2497.325439 121.101402 3288.178711 123.116447 3158.982666 130.049744 6763.062988 135.117096 6456.789551 148.060333 23413.595703 149.132568 7279.635742 163.147995 4808.489746 181.122482 3705.226562 182.82782 3065.932129 195.138504 4680.485352 201.694565 2738.162109 300.272614 3050.686523 359.294647 13549.589844 488.28714 6715.74707 491.911957 3044.119385 506.348175 118779.703125 506.428497 7380.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016357868 PEPMASS=505.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O5/c1-17(4-11-26(33)34)21-7-8-22-20-6-5-18-16-19(31-24(27(35)36)9-10-25(30)32)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H2,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=UUHOJAXPZJQLFO-IFQAWXPXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357868 SCANS=440 51.497841 2418.855957 54.874062 2527.87207 56.148418 4397.158691 56.15134 41428.261719 59.308868 3097.750732 62.820721 2653.326904 63.980968 2568.70874 66.734497 2635.392822 67.660477 2434.595947 81.070328 13158.570312 82.026543 2869.192627 83.085953 7793.789062 84.044937 29201.103516 92.549377 10396.158203 92.55555 5495.141602 93.070557 6413.244629 95.086151 19945.136719 96.259232 3187.895996 101.060051 2597.411865 101.071297 15139.533203 104.64856 2644.592285 107.08606 3676.328369 109.101646 19036.914062 121.101387 20221.003906 123.11689 9473.972656 123.681778 2600.228027 127.075188 2998.700439 129.342758 2659.88623 130.049866 289289.46875 133.101257 5513.863281 135.11676 32527.007812 137.095322 3100.103271 137.132736 3658.209229 147.076309 211630.109375 147.116257 4173.541504 149.132538 30980.189453 153.090485 4700.352539 161.132538 7911.54541 162.985535 3653.495361 163.147766 20751.986328 165.128128 3932.654297 167.106964 3783.075195 177.127457 11166.672852 177.163315 8586.390625 181.122742 7661.109863 187.148331 3790.340088 189.163742 9154.979492 195.137573 18803.224609 203.179367 8906.841797 205.158737 3992.103271 209.153 5465.139648 217.194412 5218.271973 235.170074 4377.121582 236.199768 3171.637451 249.18428 12158.819336 263.200439 5563.287598 267.634491 3073.31665 279.835876 3942.281738 323.273315 5293.273926 359.294159 28563.591797 433.15152 3317.533447 459.358643 10134.136719 505.362793 781937.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016357869 PEPMASS=505.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O5/c1-17(4-11-26(33)34)21-7-8-22-20-6-5-18-16-19(31-24(27(35)36)9-10-25(30)32)12-14-28(18,2)23(20)13-15-29(21,22)3/h17-24,31H,4-16H2,1-3H3,(H2,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=UUHOJAXPZJQLFO-IFQAWXPXSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357869 SCANS=441 56.15136 17611.519531 63.6754 2373.477051 67.03511 2511.829834 72.058113 2237.739014 77.315971 2627.33252 81.070343 7004.580078 84.045036 7619.48291 91.312401 2470.740967 92.550133 12190.645508 95.085861 7961.606445 107.086433 4000.130615 108.417778 2430.35498 109.101791 7404.992188 118.289612 2967.872803 121.101433 7521.475098 123.116837 4287.580566 130.049896 94404.039062 135.116547 14905.307617 147.076416 66597.757812 149.132599 12859.673828 159.410294 3212.404785 163.148041 11511.392578 167.706467 2585.494385 171.479324 2983.02832 175.148804 2907.847412 177.12738 6024.961914 177.163284 3779.633301 182.644485 2683.128418 189.165253 3959.369141 195.137863 7265.362793 209.154877 3932.831787 249.184326 5174.753418 277.217285 3165.949219 282.024811 3642.068359 323.272888 3492.585449 359.293793 12346.746094 376.315826 3021.386475 459.357361 5018.398438 486.651428 4247.703125 505.363037 346305.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016357870 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(28)29)20-7-8-21-19-6-5-17-14-18(27-15-24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,27H,4-15H2,1-3H3,(H,28,29)(H,30,31)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=DCMRJBHHLUDHFO-CIEJEQFESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357870 SCANS=442 55.055 8512.042969 67.05484 17877.291016 69.070473 8523.661133 76.040001 239973.296875 81.070503 85964.960938 83.08606 39502.253906 91.055153 6701.487793 92.551521 35884.023438 93.070229 30173.802734 95.086014 175960.5 97.065193 7487.054199 97.101387 16526.253906 101.060257 13237.879883 103.696968 7662.315918 107.085793 76523.078125 109.065308 7271.459473 109.094414 12577.064453 109.101372 159284.1875 119.085617 11886.427734 121.101303 146703.34375 123.116837 68018.59375 127.07515 18727.066406 131.085052 8914.235352 133.101151 44196.835938 135.079941 14807.754883 135.11673 257768.59375 137.095703 8741.086914 137.132309 38447.242188 141.090652 12226.876953 145.100739 15106.125 147.116562 35495.925781 149.095673 17774.203125 149.132416 324107.8125 149.144638 13343.765625 151.111664 31872.326172 151.147888 21514.716797 153.09082 30553.492188 153.12706 6353.84668 155.106247 9161.086914 159.116425 18745.341797 161.132233 33936.800781 163.111572 29755.189453 163.147949 236158.453125 163.161377 7983.630371 165.127457 10298.15918 165.163879 9581.060547 167.106369 48032.1875 173.132263 11499.443359 175.147202 36078.917969 177.127411 59809.140625 177.16362 117316.335938 181.122208 72262.195312 185.227707 7648.513184 187.148026 31608.087891 189.163437 74870.914062 191.142822 26547.582031 191.180161 20455.736328 193.121353 13360.463867 195.137878 177199.34375 199.147934 9721.416992 201.163376 20049.130859 203.179214 98468.140625 205.158508 40154.148438 207.1371 15716.952148 209.153564 68991.851562 213.163376 21473.636719 217.194611 55236.890625 219.17485 19181.884766 219.21106 10996.084961 221.154205 13455.915039 223.169388 41943.378906 223.728043 7513.595703 227.178833 13964.477539 231.174271 17508.324219 231.210617 19877.537109 235.169617 36263.65625 237.185898 10793.158203 241.194977 13057.152344 245.189011 19045.205078 245.226364 29653.417969 249.184586 131956.765625 259.203674 17518.255859 263.200073 97471.390625 275.20285 8829.683594 277.216553 50296.8125 289.21524 15503.859375 303.231934 24012.71875 317.246613 15235.643555 323.272278 50617.871094 341.282806 38669.117188 357.590973 7130.228516 359.293884 484698.15625 359.339844 16314.235352 374.50293 7295.061523 434.325867 1668114.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357871 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO4/c1-16(4-9-23(28)29)20-7-8-21-19-6-5-17-14-18(27-15-24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,27H,4-15H2,1-3H3,(H,28,29)(H,30,31)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=DCMRJBHHLUDHFO-CIEJEQFESA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357871 SCANS=443 57.543201 2625.98584 58.712959 2996.879883 59.523861 2685.147217 61.314911 2890.549316 67.054817 9490.496094 72.557953 2996.506836 76.040024 167602.984375 76.807777 3253.740723 79.05484 3277.006836 81.066162 4904.021484 81.070518 55326.839844 83.086189 29286.453125 92.551826 22715.070312 93.070267 14303.601562 95.085991 79390.71875 96.444458 3170.534424 97.101768 4350.197754 99.04438 4033.063721 101.060287 9160.65625 105.070084 5006.309082 107.085823 35947.703125 107.201202 3827.415527 109.101486 90870.828125 118.307289 3423.989502 119.085617 8797.298828 120.790459 3149.017578 121.092453 4237.598145 121.101311 85574.210938 123.116928 45325.535156 127.075394 10897.245117 133.101151 22001.255859 135.079895 5514.044922 135.11676 150814.9375 137.096329 4451.960938 137.132065 21257.490234 141.090881 7844.246582 145.100235 6139.447754 147.116638 24036.767578 147.512451 3358.829102 149.096268 8794.288086 149.132401 159530.78125 149.144775 6088.071289 151.111755 16178.137695 151.148254 8696.088867 153.090912 15743.422852 155.106125 6352.338867 159.116714 9560.101562 161.132233 19090.486328 163.112183 16091.117188 163.147919 127152.523438 165.127579 8187.39209 165.163437 6403.186035 167.106171 25978.710938 169.122559 8171.530762 171.11702 4739.509277 173.132492 11287.478516 175.147873 23460.177734 177.127625 39342.972656 177.163605 65246.613281 179.105316 7287.249512 179.142517 6174.663574 181.122192 45114.851562 182.87886 3530.453125 183.137573 3870.246338 187.148163 20477.324219 189.147919 5224.641113 189.163681 41707.902344 191.142853 14997.554688 191.179291 14671.538086 193.121597 7779.300293 195.137924 101273.039062 201.163773 11324.448242 203.143478 4839.372559 203.179398 55011.808594 205.158493 19541.373047 205.194229 5313.869141 207.137955 10665.181641 209.153229 41748.878906 213.163727 9593.368164 214.8246 3709.955322 215.180252 4020.563721 217.194733 29710.015625 219.173828 13724.495117 219.209793 7337.959473 221.152435 9374.027344 223.117828 4378.541504 223.168716 19158.351562 227.179245 6815.293945 231.17366 10585.509766 231.209717 16118.091797 235.168915 25515.529297 237.184616 9111.574219 241.195984 9788.796875 245.189117 6156.728027 245.225632 23636.861328 249.18486 79540.804688 259.206329 10683.873047 263.200287 56306.335938 275.201782 5261.27002 277.216003 19448.265625 286.048615 3730.593262 299.271881 3836.536133 303.231293 12782.642578 323.271912 27884.878906 341.283081 28245.101562 359.24704 4513.920898 359.293732 282544.125 359.340118 7416.731445 406.857849 3614.439941 434.325928 896336.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357872 PEPMASS=533.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-26(34)17-32-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(19(3)6-11-27(35)36)31(24,5)15-13-25(22)30/h18-25,28,32H,6-17H2,1-5H3,(H,33,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28+,30+,31-/m1/s1 INCHIAUX=VEOSLKJSKWCLNN-RHGJAUJUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357872 SCANS=444 55.096802 6369.072754 59.265839 169125.859375 60.908569 7161.907715 64.864326 6585.532227 66.251938 7175.954102 67.054626 10470.00293 72.081467 78361.828125 78.881203 8771.320312 81.070534 54819.84375 83.085983 32501.273438 84.964172 6969.923828 92.550293 32508.755859 92.55587 15719.826172 93.070129 12836.194336 94.579681 7934.270996 95.085999 87727.429688 98.873322 8066.51123 107.085838 42279.496094 109.044411 8531.623047 109.101608 85028.945312 118.077782 7738.922852 118.086433 387268.4375 118.095016 14865.664062 119.085503 16543.730469 121.101273 81519.921875 123.116997 52238.289062 127.075111 10235.123047 129.102249 1005699.4375 129.109253 15658.513672 133.101074 21517.646484 135.11673 145662.078125 137.132004 11434.547852 145.101227 10036.099609 147.116623 25382.560547 149.095642 9569.462891 149.132233 134523.171875 151.111298 14976.393555 151.148178 8581.483398 153.091263 11060.602539 157.097015 209449.546875 159.116318 9678.939453 161.132202 23912.398438 163.111572 9727.092773 163.147827 100463.851562 167.106339 15771.59082 173.133621 10224.501953 175.107559 1499025.0 175.148132 24585.220703 177.127136 39041.328125 177.162964 43667.933594 181.122269 34590.035156 181.343445 9358.274414 187.148315 18200.552734 189.163818 39629.464844 191.142197 12367.841797 195.13765 93561.40625 201.164276 9596.512695 203.178497 39083.160156 205.1586 14756.362305 209.153488 33224.230469 213.016571 8207.692383 213.164642 10047.144531 217.195374 22529.777344 219.208344 9732.404297 221.153244 10807.724609 235.169815 18731.367188 249.183701 52941.625 263.200165 44156.671875 277.216705 19758.367188 323.273102 14207.529297 359.294037 137907.3125 388.320618 213880.890625 533.394409 2997465.75 534.396851 36262.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016357873 PEPMASS=533.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-18(2)28(29(37)38)33-26(34)17-32-21-12-14-30(4)20(16-21)7-8-22-24-10-9-23(19(3)6-11-27(35)36)31(24,5)15-13-25(22)30/h18-25,28,32H,6-17H2,1-5H3,(H,33,34)(H,35,36)(H,37,38)/t19-,20-,21?,22+,23-,24+,25+,28+,30+,31-/m1/s1 INCHIAUX=VEOSLKJSKWCLNN-RHGJAUJUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357873 SCANS=445 52.870548 2409.604492 56.01889 2254.04248 59.265888 32586.925781 61.242722 2761.856689 70.815933 2934.940918 71.673553 3418.736328 72.081573 36085.609375 74.611122 3095.268311 81.070488 16448.503906 83.085938 4710.786621 86.589447 2958.567871 92.553017 19524.130859 95.086166 23772.234375 107.085617 12768.169922 109.101601 24496.935547 118.086441 127224.320312 121.101433 19852.369141 123.117088 9086.422852 129.102249 334696.09375 129.468079 2771.584473 133.100876 13854.957031 135.116791 42389.070312 146.041626 2994.969238 147.116745 8839.308594 149.132462 37116.085938 152.591599 3329.967285 156.058472 3102.290283 157.096939 62446.4375 159.11676 3514.41626 161.132629 5862.028809 163.111115 4512.81543 163.148056 32442.054688 167.106369 3264.371094 175.107605 421085.59375 177.127182 8552.802734 177.163559 10463.670898 181.122223 11541.195312 187.147858 4009.412598 189.16362 7331.214355 195.137711 19071.976562 203.17952 12520.902344 209.153137 8587.445312 217.195541 4525.769531 223.169525 3522.111572 235.169205 7684.201172 249.184845 13176.053711 263.200684 9091.319336 323.275482 3810.737549 359.293854 26000.529297 388.320953 45907.308594 422.071533 3791.612549 533.394592 599961.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357874 PEPMASS=514.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=QPGSFBSGNLSYMK-YMYPVJQTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357874 SCANS=446 51.571522 22632.65625 57.148251 60301.980469 57.151279 696789.4375 58.322609 27329.503906 61.297192 21788.972656 67.054993 29213.5625 79.724136 23344.503906 81.070236 109753.984375 83.060867 53130.957031 83.086037 59694.554688 84.979668 26439.982422 92.553558 152367.75 95.060677 128720.539062 95.085876 188229.96875 107.085808 103179.1875 109.101501 141206.890625 110.071564 2851299.5 110.07785 35609.839844 110.079536 39110.546875 112.086891 104069.640625 121.101196 170301.890625 123.116852 76665.75 128.588577 57144.28125 130.555527 30111.402344 133.101105 82955.0625 135.116638 288272.9375 138.395615 28104.279297 148.542358 28049.769531 149.132477 308879.75 151.111435 26655.345703 155.048035 26610.833984 156.07663 5828138.0 157.495438 28913.820312 161.133072 55726.671875 163.14801 188350.28125 167.106094 32063.941406 177.12738 94220.796875 177.163818 61618.824219 181.122742 65821.234375 189.163483 54207.699219 195.138214 168805.21875 203.179474 60759.632812 209.153702 53715.453125 213.379883 26382.505859 235.16806 28170.234375 249.184982 94325.210938 263.201477 78623.492188 275.927155 32253.625 359.295013 142916.84375 468.292572 20740.888672 468.358063 673779.375 470.37619 84351.195312 514.205872 83169.882812 514.363525 12422903.0 515.365723 39794.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016357875 PEPMASS=514.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=QPGSFBSGNLSYMK-YMYPVJQTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357875 SCANS=447 53.712002 2296.663574 57.37431 19395.117188 63.794781 2509.753906 72.23436 2756.531982 76.213364 2814.544678 87.054268 2609.006348 91.476433 2547.782471 92.547562 5060.605957 92.552994 12629.115234 95.085327 3298.240967 106.0289 2845.08252 110.071648 38598.761719 111.068253 4475.496094 111.074608 14291.163086 112.627632 2816.571289 133.101303 3771.051514 156.076599 72622.265625 157.080368 31653.011719 158.081345 12444.368164 172.735611 2625.550537 259.085541 3111.12915 260.881012 3115.370605 285.604004 3187.895264 372.382385 3326.105957 470.365143 26272.791016 472.382507 4508.356445 516.369873 378288.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357876 PEPMASS=536.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47N3O4/c1-18(4-9-27(34)35)23-7-8-24-22-6-5-19-14-20(33-26(28(36)37)15-21-16-31-17-32-21)10-12-29(19,2)25(22)11-13-30(23,24)3/h16-20,22-26,33H,4-15H2,1-3H3,(H,31,32)(H,34,35)(H,36,37)/t18-,19-,20?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=QPGSFBSGNLSYMK-YMYPVJQTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357876 SCANS=448 59.50214 2656.969971 59.59058 11286.850586 59.593842 87789.859375 62.863491 2492.811768 80.451378 2963.560303 83.562157 3012.865234 92.549408 12230.452148 114.103439 3697.890869 117.042526 23690.964844 118.050377 3008.218506 132.053421 26752.113281 133.03717 36228.183594 133.060928 8739.012695 134.068665 6800.931152 134.084122 4144.244629 160.071747 10574.542969 161.031967 4155.406738 178.058502 123217.640625 180.360733 3441.456055 260.339874 3330.117188 349.212189 3135.255127 384.026001 3395.158203 410.306366 8290.250977 415.33786 4412.684082 454.291473 10122.469727 490.34024 15757.244141 492.355774 39797.429688 518.33551 18375.708984 536.34491 1653904.875 537.34906 5134.167969 540.675781 3368.834961 END IONS BEGIN IONS TITLE=CCMSLIB00016357877 PEPMASS=476.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=SJCIRORTQPEGTL-HXAHSMJTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357877 SCANS=449 50.632252 1830.542358 50.670181 1883.705933 52.924061 3693.280029 53.06831 2214.063721 57.016239 2497.932129 59.113529 2177.652344 59.484459 2249.583496 62.08498 3009.064697 63.4706 2087.887695 75.016823 2607.519287 77.671707 2498.550049 81.070503 6571.769043 90.037918 15157.841797 92.549828 9456.461914 95.085907 8629.900391 107.085831 3619.976807 109.101433 7517.844238 114.987823 2469.429199 118.032257 29895.519531 119.085503 3400.3125 121.101151 9531.783203 123.116837 4391.442383 135.116882 15448.84668 147.115509 3286.10376 149.132538 17829.498047 159.117111 3551.776855 161.13269 4082.885986 163.148087 14602.741211 177.126587 4176.601074 177.163986 6605.8125 181.12265 5929.475098 187.147507 2949.993652 189.163818 4282.25 195.13858 12236.814453 203.179489 4986.859863 209.154022 5959.754395 235.170227 3137.438965 249.18428 9206.536133 263.200653 5136.975098 288.789185 3464.911621 323.271606 4737.144531 341.286865 3473.268066 359.294586 29099.326172 448.327515 4517.037109 476.318024 71188.445312 476.383545 3962.632324 END IONS BEGIN IONS TITLE=CCMSLIB00016357878 PEPMASS=476.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=SJCIRORTQPEGTL-HXAHSMJTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357878 SCANS=450 53.143688 5033.813965 53.147388 17491.990234 53.15012 33285.785156 54.736771 4148.833496 56.050259 7492.501953 67.054802 14450.001953 69.070572 7106.796387 73.011337 4292.71875 74.060722 25446.365234 81.07058 77381.453125 81.987007 4660.753418 83.086189 26018.351562 90.037727 67977.328125 91.041183 10741.316406 92.033524 77503.5 92.553169 30758.634766 93.07029 26090.349609 94.073547 6799.053223 95.086021 101010.835938 96.08905 11844.754883 97.101318 6107.407227 101.059959 12206.4375 102.03756 21848.439453 102.055328 29980.910156 107.085854 51114.601562 108.089256 10248.963867 109.101486 115337.023438 109.108566 4021.936035 110.105072 10962.617188 112.436607 6529.005859 115.075363 8058.588867 118.032349 157080.890625 119.036087 40853.679688 119.08532 20357.628906 120.028122 184616.28125 120.036133 10314.394531 120.047363 9706.069336 120.065727 202590.640625 121.101341 94330.28125 122.104477 17421.080078 123.080727 8479.181641 123.108208 8614.935547 123.116707 52906.226562 124.120461 9807.78125 127.075256 10501.379883 131.085205 6417.213379 133.101242 30680.367188 135.080902 5971.785645 135.116806 189749.71875 135.124847 3476.076904 136.120117 35842.199219 137.095749 6961.317871 137.132355 17454.582031 139.0755 5765.855957 145.101013 8071.164062 147.116745 26621.263672 149.095917 11039.199219 149.132431 207259.5625 150.135803 40636.503906 151.11171 19473.876953 151.138428 6737.910156 151.149323 8448.960938 153.09079 20284.578125 159.11673 12868.121094 161.132294 23289.78125 162.134476 6073.436035 163.111725 22046.03125 163.135193 10748.574219 163.14798 154227.90625 164.151764 29195.150391 165.127426 7511.029297 165.154678 12104.94043 167.106766 18862.380859 169.122803 6199.239258 173.132446 8728.571289 175.148392 21591.501953 177.127457 51852.421875 177.163727 71454.625 177.902344 5368.266602 178.131454 9042.839844 178.16713 18418.630859 181.12236 52862.121094 182.126205 10698.549805 187.148102 16149.558594 189.163986 46292.292969 190.16745 10061.799805 191.142975 14671.391602 191.179962 6654.081055 193.122482 11635.427734 195.137924 129875.0 196.141144 22387.369141 197.144272 12372.307617 201.163986 10438.025391 202.166611 7091.804688 203.179581 54395.195312 204.182358 7707.766113 205.159027 24637.398438 207.137344 6314.89209 209.153961 41264.484375 210.157516 10281.976562 213.022415 5260.146973 213.162827 9265.628906 217.159164 5950.504395 217.19516 30793.257812 218.196808 8457.651367 219.174835 13590.328125 219.208298 4887.291016 221.153168 9179.683594 222.157425 6406.245117 223.169052 15962.34668 227.178909 12319.96875 231.173859 6107.027832 231.210098 14425.400391 235.16893 29789.980469 241.195724 12948.772461 242.197174 6223.67041 245.190033 8609.081055 245.226395 23043.275391 246.229507 6455.466309 249.185135 69113.382812 250.188339 19097.333984 251.191711 15967.756836 259.207977 7228.263184 263.201019 63407.476562 264.205597 11808.342773 265.207489 12832.666992 277.216064 23450.859375 289.217316 10045.181641 303.232544 9349.605469 311.24353 5090.31543 323.271942 18713.148438 341.283051 23621.945312 343.291168 9553.964844 359.293945 251973.8125 360.296814 46064.199219 361.300476 111907.171875 450.322845 20813.076172 460.326294 16608.414062 478.339508 694981.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357879 PEPMASS=476.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H45NO3S/c1-17(4-9-25(30)31)21-7-8-22-20-6-5-18-16-19(29-24-12-15-33-26(24)32)10-13-27(18,2)23(20)11-14-28(21,22)3/h17-24,29H,4-16H2,1-3H3,(H,30,31)/t17-,18-,19?,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=SJCIRORTQPEGTL-HXAHSMJTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357879 SCANS=451 52.92429 11019.241211 52.930199 61797.105469 55.055141 3463.545898 67.054932 8727.588867 72.081497 76172.570312 81.070503 61526.566406 83.086121 25173.419922 90.037666 28938.851562 92.549309 10850.963867 93.070427 18986.667969 95.085983 82775.382812 97.101547 7838.291016 101.06012 8136.317383 107.085854 43065.320312 109.101448 89245.484375 111.117317 3695.040283 115.075546 5362.661621 116.070824 20391.544922 117.074379 6420.106934 118.032288 80041.890625 118.080139 5274.626465 118.086433 255615.65625 118.09507 7248.489746 119.085251 7310.721191 121.101387 83801.757812 123.116913 37784.210938 123.125259 4801.915039 127.075363 10395.427734 133.101028 25657.205078 135.081024 5525.730957 135.106186 4752.690918 135.116714 142063.265625 137.095795 4410.266602 137.132217 16176.289062 137.485641 2869.712646 141.090881 4461.233887 145.101074 7675.231934 147.11647 24621.320312 149.096237 11407.228516 149.122238 2792.335449 149.132339 170636.046875 149.144485 3429.891113 150.135376 5188.120117 151.11174 12299.805664 151.148392 11451.342773 151.621796 2998.515625 153.091232 14241.384766 155.106094 3450.070557 159.116409 15350.514648 161.132202 20787.021484 163.111618 15600.100586 163.136261 3275.63623 163.147873 131642.28125 165.127594 6231.631348 165.163666 3282.853027 167.106659 22105.066406 169.122559 7178.646484 173.13237 7797.380371 175.147873 28555.720703 177.127243 40963.683594 177.163727 57953.167969 177.179031 4936.05127 179.107498 4718.550293 181.122009 54645.855469 181.136581 5367.820312 185.132294 5742.703125 187.148026 17488.830078 189.163773 40106.929688 191.143341 13175.351562 191.179611 13688.27832 193.122818 6265.144043 195.137878 104819.5625 198.354584 3414.406982 199.149673 3247.643311 201.164185 9657.299805 203.143204 4059.077393 203.179184 45669.6875 205.158234 20939.353516 205.194046 6182.697266 207.13826 8225.924805 209.15358 37849.730469 213.163742 9892.520508 217.159668 7597.773438 217.19487 28735.085938 219.174927 12261.422852 219.211609 8036.983398 221.153976 8270.967773 223.1689 15418.50293 227.179703 10220.994141 231.175262 8792.466797 231.209976 17454.082031 235.1689 30586.474609 237.186249 5617.550293 241.195221 14029.03418 242.862625 3313.095703 243.21106 4023.691406 245.18985 8238.557617 245.226929 14751.610352 247.167694 3786.266357 249.184738 63519.417969 249.210617 3850.958252 249.244781 3220.075439 259.206604 8913.254883 259.243347 3809.294434 263.200195 47536.171875 275.200073 4467.591797 277.215118 21888.078125 289.217102 5168.61377 303.233002 11744.352539 323.272766 23138.28125 341.282654 15005.890625 359.246704 4004.247559 359.258423 3148.489746 359.293915 232067.40625 359.339203 7406.028809 430.365906 15384.292969 448.323792 7248.273926 476.318237 122681.109375 476.373047 1330867.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357880 PEPMASS=490.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1 INCHIAUX=CNDNKCFSLKMIJP-AXEZHARHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357880 SCANS=452 52.104851 2218.669189 54.487492 26642.978516 59.625252 2589.878662 60.53783 2310.522949 61.142818 2911.316406 67.054916 4179.963867 67.785248 2635.334473 68.388077 2588.828369 71.01268 2246.79248 81.070427 19148.115234 83.08606 4894.485352 86.096931 93046.78125 92.547943 5327.141113 92.554207 12607.413086 93.070427 4113.016602 95.086029 31343.841797 97.1017 4500.26123 104.05304 2746.175049 107.085854 18113.185547 107.660019 2836.710693 109.101517 29855.798828 121.101341 27075.541016 123.116966 13606.836914 132.047821 6408.492188 132.094269 2948.664551 132.101807 152887.671875 133.101212 7310.931641 135.116699 45398.007812 137.132233 5038.269531 145.101776 3609.885986 147.11702 8843.616211 149.132355 57454.84375 151.111237 5443.404297 151.148544 3920.603271 153.090851 8284.341797 153.51947 2760.83667 159.117401 5326.490723 161.132202 6856.092285 163.111679 5314.368164 163.147995 36325.566406 165.127747 3341.119873 167.106506 6403.794434 173.132599 3753.276855 175.147995 7482.765625 177.127487 12756.021484 177.163086 16927.582031 181.122513 14966.703125 187.148087 7018.088867 189.163315 14262.680664 195.137924 33600.914062 201.163101 4497.612793 203.179062 18787.583984 205.158829 3181.874512 209.153824 9110.629883 213.162766 3139.707275 217.194519 5053.773926 223.168823 6277.651367 227.17836 3931.035645 231.17421 4993.757812 235.168716 6598.928711 241.194778 4748.552734 245.226303 4074.600586 249.184372 21072.521484 259.208191 4090.865967 263.19986 14368.693359 277.214264 5197.29248 323.274689 5495.801758 341.284882 6830.937988 359.293915 64830.203125 419.545837 3121.633545 444.38327 4094.958496 450.175629 2746.837158 490.388611 490521.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357881 PEPMASS=490.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1 INCHIAUX=CNDNKCFSLKMIJP-AXEZHARHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357881 SCANS=453 51.145699 2120.554688 52.47263 2418.214844 54.487511 10691.348633 57.523338 2203.33374 69.613083 2272.936768 81.070374 7426.369141 83.085983 3260.969727 86.096909 28192.251953 86.953163 2696.28418 92.55294 12425.726562 95.085953 11113.09668 100.364166 2450.512207 107.085922 4966.623535 109.10144 14433.660156 116.721153 2821.515869 121.101257 12921.701172 132.101822 50271.25 133.101196 3840.186768 135.116898 16310.55957 149.132706 22373.595703 151.111557 3018.549805 163.11174 4066.346191 163.148026 14745.5 175.148087 3364.94751 177.126389 5694.961914 177.16391 7492.277832 181.122299 4229.160156 189.163895 3718.537842 193.867981 2934.244385 195.137756 14309.587891 203.179977 4366.267578 209.152771 4210.342773 249.183914 7826.774902 263.201172 4149.321289 323.27301 5294.845703 359.295441 21447.490234 490.316162 6916.077148 490.388641 216028.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016357882 PEPMASS=512.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C30H51NO4/c1-6-18(2)27(28(34)35)31-21-13-15-29(4)20(17-21)8-9-22-24-11-10-23(19(3)7-12-26(32)33)30(24,5)16-14-25(22)29/h18-25,27,31H,6-17H2,1-5H3,(H,32,33)(H,34,35)/t18-,19+,20+,21?,22-,23+,24-,25-,27-,29-,30+/m0/s1 INCHIAUX=CNDNKCFSLKMIJP-AXEZHARHSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357882 SCANS=454 54.867271 2573.239502 55.508179 2548.931152 56.930241 26343.566406 77.240578 2709.56543 81.070396 10580.28125 87.704102 2596.687012 91.054779 2571.965088 92.548027 5199.153809 92.554314 9181.498047 93.070473 3947.869141 95.085968 12405.523438 107.085587 3943.850098 109.10157 11914.123047 119.085991 2838.941162 121.10125 15764.709961 123.116882 4676.836426 133.100998 4674.259766 135.116653 21222.101562 137.059586 145794.5625 137.070267 5370.958008 147.116455 3448.781006 148.496338 2856.43335 149.132416 15588.500977 151.605621 2865.338623 154.086227 62294.898438 163.148193 11746.478516 167.106125 3514.891357 177.127792 9405.928711 177.163879 7898.415527 181.122879 7924.502441 195.138092 15813.414062 203.179153 4469.053711 219.154892 2913.321533 246.667572 2803.593994 249.184982 6449.492676 266.036499 2961.089111 277.217377 4035.175537 309.906189 3140.073486 348.210632 2894.123779 359.294464 16119.109375 512.374084 490904.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016357883 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-17-5-4-6-26(31)28(35)36)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=VWRUWTSNVZGSJZ-VGKSBABWSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357883 SCANS=455 51.188499 2339.845215 51.80545 2549.031494 56.14608 3483.260254 56.152439 8383.338867 56.155361 60691.421875 67.055092 4342.38916 81.070427 17263.021484 83.086113 6003.345215 84.076424 5937.245605 84.081383 98428.640625 92.549667 18959.765625 93.070282 3129.547119 95.085793 25497.0625 97.101562 3308.894775 101.059929 3272.032959 101.107643 3114.687256 105.070358 3408.061768 107.08564 11655.791992 109.101463 23989.666016 121.101349 26755.357422 123.116951 10572.862305 126.347313 6113.45459 127.075706 4280.693848 129.102127 19513.060547 130.086258 222980.171875 133.101059 63593.125 135.116806 40074.96875 137.1315 3242.43335 143.409622 3138.02417 145.100662 3031.971924 147.11261 118628.25 149.132324 37310.371094 151.111923 5028.699707 153.090637 3575.641357 159.11557 3582.103271 161.13179 6167.893555 163.11145 5203.525391 163.147675 34052.722656 167.106644 6332.378418 175.147141 6450.813965 177.127136 11057.951172 177.16391 15767.725586 181.122131 11601.712891 187.148361 5895.213867 189.163742 11334.283203 191.143463 6124.606445 194.301117 2914.112793 195.137863 31752.175781 201.163956 3171.061279 203.179642 10056.011719 209.153336 7008.018066 217.195129 6860.785645 232.572968 2827.618408 235.169708 4158.548828 237.185074 3596.436523 249.184769 18795.201172 263.200073 15284.363281 269.000244 3232.111084 277.214844 4555.629883 289.216125 3480.297119 294.221405 15068.936523 323.270599 6132.876953 356.195953 7241.241699 359.294037 41644.476562 376.320557 3762.203369 460.375732 15161.367188 461.329895 3718.231689 487.392212 8756.582031 488.373993 9989.951172 505.244141 6429.952637 505.323883 56162.5625 505.399048 1146032.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357884 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52N2O4/c1-19(7-12-27(33)34)23-10-11-24-22-9-8-20-18-21(32-26(28(35)36)6-4-5-17-31)13-15-29(20,2)25(22)14-16-30(23,24)3/h19-26,32H,4-18,31H2,1-3H3,(H,33,34)(H,35,36)/t19-,20-,21?,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=FMDIXUOZQSKZQZ-VGKSBABWSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357884 SCANS=456 51.188499 2339.845215 51.80545 2549.031494 56.14608 3483.260254 56.152439 8383.338867 56.155361 60691.421875 67.055092 4342.38916 81.070427 17263.021484 83.086113 6003.345215 84.076424 5937.245605 84.081383 98428.640625 92.549667 18959.765625 93.070282 3129.547119 95.085793 25497.0625 97.101562 3308.894775 101.059929 3272.032959 101.107643 3114.687256 105.070358 3408.061768 107.08564 11655.791992 109.101463 23989.666016 121.101349 26755.357422 123.116951 10572.862305 126.347313 6113.45459 127.075706 4280.693848 129.102127 19513.060547 130.086258 222980.171875 133.101059 63593.125 135.116806 40074.96875 137.1315 3242.43335 143.409622 3138.02417 145.100662 3031.971924 147.11261 118628.25 149.132324 37310.371094 151.111923 5028.699707 153.090637 3575.641357 159.11557 3582.103271 161.13179 6167.893555 163.11145 5203.525391 163.147675 34052.722656 167.106644 6332.378418 175.147141 6450.813965 177.127136 11057.951172 177.16391 15767.725586 181.122131 11601.712891 187.148361 5895.213867 189.163742 11334.283203 191.143463 6124.606445 194.301117 2914.112793 195.137863 31752.175781 201.163956 3171.061279 203.179642 10056.011719 209.153336 7008.018066 217.195129 6860.785645 232.572968 2827.618408 235.169708 4158.548828 237.185074 3596.436523 249.184769 18795.201172 263.200073 15284.363281 269.000244 3232.111084 277.214844 4555.629883 289.216125 3480.297119 294.221405 15068.936523 323.270599 6132.876953 356.195953 7241.241699 359.294037 41644.476562 376.320557 3762.203369 460.375732 15161.367188 461.329895 3718.231689 487.392212 8756.582031 488.373993 9989.951172 505.244141 6429.952637 505.323883 56162.5625 505.399048 1146032.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357885 PEPMASS=508.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H49NO4S/c1-18(5-10-26(31)32)22-8-9-23-21-7-6-19-17-20(30-25(27(33)34)13-16-35-4)11-14-28(19,2)24(21)12-15-29(22,23)3/h18-25,30H,5-17H2,1-4H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1 INCHIAUX=PGVZYGXKBCXELC-WFEHXIJPSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357885 SCANS=457 56.47966 376871.15625 56.48267 3300492.75 61.64315 114488.078125 67.054817 305864.5625 75.53244 165775.375 76.379463 132831.328125 81.070457 2175286.25 83.086113 895210.3125 90.037697 3151711.25 91.054863 166665.265625 91.513199 155492.671875 92.551659 835879.875 93.070282 512967.5 95.085953 3236025.75 97.10144 195329.046875 100.022133 1007575.4375 101.059677 197395.265625 105.070168 299084.9375 107.085838 1824704.625 108.177109 146771.046875 109.101379 3375676.5 118.032249 2632463.75 119.085487 618275.25 121.101303 2911820.75 123.11676 1476703.125 125.498993 152044.828125 130.43364 163928.921875 132.047836 2904139.25 133.101288 736676.5625 135.116806 5033657.5 135.125793 118228.414062 137.095917 269410.34375 137.132111 834378.8125 141.091034 219904.953125 145.101044 367575.90625 147.116745 643765.8125 149.096222 404881.875 149.132339 5245826.5 150.058212 12908736.0 151.111588 444889.6875 151.148331 201152.96875 153.091385 448724.5625 155.1064 168542.5 159.11644 439704.15625 161.132446 667310.75 163.11171 655301.25 163.147751 3797043.75 165.127274 285269.0 167.105988 793307.4375 173.132919 298708.46875 175.148209 752797.8125 177.127029 1371164.75 177.163147 1798240.125 181.121902 1495029.75 187.147568 727673.0 189.163574 1424432.625 191.142853 472177.1875 191.179276 194986.25 195.137665 3171031.0 199.148682 177754.28125 201.164276 269268.78125 203.179291 1557204.0 205.158646 568554.8125 207.136826 300570.03125 209.153259 1063006.125 213.164597 248548.5 217.194122 877738.3125 219.174683 180006.890625 221.153275 531038.5 223.169144 536119.25 227.17897 402078.6875 231.175018 313226.40625 231.210526 424388.125 235.168808 691892.6875 237.18602 275721.40625 241.194809 473653.71875 245.189316 232355.0 245.226135 349747.5 249.184052 2085559.625 263.200256 1637107.875 277.215851 674860.25 289.216309 209188.359375 303.231476 395818.84375 305.689362 168873.640625 317.247437 194077.734375 323.273285 649022.8125 341.283905 540729.75 346.007721 174259.15625 359.293823 5578348.0 359.339264 213860.296875 376.101288 170436.828125 422.551361 180903.21875 435.55954 187750.421875 441.489929 182419.15625 448.322388 448751.625 508.344879 62428680.0 509.348907 269052.4375 514.270813 191071.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016357886 PEPMASS=508.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H49NO4S/c1-18(5-10-26(31)32)22-8-9-23-21-7-6-19-17-20(30-25(27(33)34)13-16-35-4)11-14-28(19,2)24(21)12-15-29(22,23)3/h18-25,30H,5-17H2,1-4H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25+,28+,29-/m1/s1 INCHIAUX=PGVZYGXKBCXELC-WFEHXIJPSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357886 SCANS=458 55.05497 331288.90625 56.050171 716542.1875 56.479599 953969.4375 56.482681 6755466.5 63.881809 348508.1875 67.054764 813547.4375 74.235817 315256.15625 81.070473 5877521.0 83.086113 2314222.75 90.03772 14048407.0 92.550018 1762503.25 93.070312 1790603.0 95.080498 633117.5 95.086037 7116222.0 95.091751 725766.25 97.10154 674888.625 99.044769 586148.6875 100.021896 4681835.0 101.059792 1030312.3125 107.085587 3991705.0 109.101341 7915202.0 112.78923 393046.28125 118.032257 10863795.0 119.085663 712159.9375 121.101379 7211114.5 123.116928 3677957.5 127.075249 604007.25 131.085007 572314.3125 132.047684 12571740.0 133.101089 1597484.5 135.080383 797609.3125 135.116745 12905048.0 135.127609 433581.78125 137.095963 590103.9375 137.132278 1724989.375 145.101318 1024376.4375 147.116547 2529748.25 149.095963 518534.53125 149.123154 282956.96875 149.132385 13909220.0 150.058228 44714844.0 151.111664 1210637.625 151.147766 580912.6875 153.09079 1468729.625 155.106033 727177.25 159.116394 1343147.375 161.132294 1812756.375 163.111877 1489775.125 163.147949 10943226.0 165.127045 846962.8125 167.106949 1453876.375 173.133484 465446.78125 175.148148 1778583.875 177.127182 4195637.5 177.163574 3342981.25 179.106247 592564.5625 181.122253 4523776.5 187.14856 2040632.875 189.163696 3258068.5 191.142654 1090273.75 191.180038 657077.8125 193.122589 418863.65625 195.137772 7972730.5 199.146561 574391.75 201.164001 671059.0625 203.179276 3645543.75 205.159454 1147262.625 207.138199 540077.9375 209.153412 2918010.0 213.163651 1099227.625 217.159348 447000.65625 217.195374 2565214.0 219.174911 935708.8125 219.210846 730277.125 221.154602 764673.6875 223.169067 978612.5 227.179001 735187.875 231.174408 583030.375 231.209656 674812.1875 235.168686 2463941.75 237.184158 682962.0625 241.195007 790045.5 245.190048 619082.125 245.227219 962653.5625 249.184647 4985669.0 259.205841 854094.0625 259.239838 775770.3125 262.711182 552034.375 263.200623 4067663.5 272.095184 422650.46875 277.216187 1984772.125 289.215179 599472.9375 299.27594 457031.0625 303.23053 986153.1875 323.273041 1693782.375 341.284515 950568.5625 359.258972 257358.421875 359.293854 13854143.0 508.345032 129945176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357887 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=WCLMJHDTXZRTBL-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357887 SCANS=459 50.108711 2625.622803 52.59671 4896.46582 52.70607 6754.036621 54.595249 4630.961914 54.598049 60776.707031 60.891781 2641.985596 62.746441 3127.509521 70.062233 4278.026367 70.06588 72042.929688 80.560043 3735.420654 81.070534 20258.423828 83.086113 7983.678711 91.800827 2717.792236 92.551613 14514.890625 92.771301 2809.407715 93.070381 4160.688477 95.08606 21668.888672 101.060211 3197.451416 105.07029 4664.45752 107.08548 9290.49707 109.10157 27721.460938 111.783867 3213.657715 115.086823 119113.726562 116.070824 227288.328125 116.077713 3439.746582 121.101143 21006.171875 122.843773 4513.013672 123.116814 10526.058594 133.101501 114727.671875 135.116608 35060.691406 137.132004 5690.436035 147.116669 6959.40332 149.132507 34414.472656 151.14827 3109.587646 153.091034 3205.751953 161.131821 6197.883301 163.110703 5571.786621 163.14798 32492.525391 167.106735 7838.81543 175.148987 4954.572266 177.127121 13764.307617 177.163437 11123.682617 181.122269 11675.576172 189.163788 10632.424805 191.142883 3665.624023 191.178833 3787.572021 195.137924 35314.386719 203.179428 12647.135742 207.137482 5201.782227 209.152283 7024.264648 217.194733 7683.752441 221.152222 3478.03418 231.173828 3852.797607 235.168045 8869.546875 237.184113 4006.774658 249.18457 16487.515625 263.2005 10769.541016 277.215546 6969.211914 288.167175 3619.709229 294.221008 70703.039062 303.2323 3955.766846 342.180389 3975.491211 354.240326 7242.225098 359.294189 49635.53125 359.338531 4494.242676 376.319702 18332.964844 447.55069 3253.740479 453.067505 3339.723145 470.206024 3241.543213 473.373505 97553.539062 474.287201 3795.583008 474.357422 127644.585938 491.305664 49198.996094 491.383453 1151796.75 491.529877 6326.067871 519.295837 3321.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016357888 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=WCLMJHDTXZRTBL-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357888 SCANS=460 52.105888 2143.038818 54.595772 2425.963135 54.598061 8622.933594 54.656559 2317.677002 64.616829 2369.11084 69.165268 2147.762695 70.06575 8412.737305 71.042511 2687.755615 77.137772 2188.38501 79.733063 2111.414551 92.551712 21834.353516 94.154343 2724.48291 107.086227 2565.369873 115.086838 6129.008789 116.070793 31274.222656 121.101387 3632.619141 136.880539 2675.987549 149.132324 4676.833008 163.147568 3432.999268 176.306595 2694.137207 176.860016 2645.363525 249.183136 3291.885986 359.294312 8553.275391 473.376862 4504.162109 474.352844 12486.166016 491.383423 169432.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016357889 PEPMASS=513.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-16-4-5-25(30)27(34)35)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=WCLMJHDTXZRTBL-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357889 SCANS=461 50.362789 2091.61377 57.040501 10345.636719 57.148842 2247.014893 57.151379 7725.290527 92.548561 6204.478027 92.554588 8776.226562 94.608749 2776.766113 109.101791 2803.617676 110.071587 24692.5625 135.116226 2729.778564 138.05249 46592.402344 149.133163 2839.509521 156.076569 51425.796875 468.35791 13409.463867 495.356018 6147.734863 496.337341 9455.405273 513.365601 203643.359375 513.426941 3971.506592 514.284973 5751.29541 514.363159 149434.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016357890 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=OFQCZBUEYSUVRN-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357890 SCANS=462 50.108711 2625.622803 52.59671 4896.46582 52.70607 6754.036621 54.595249 4630.961914 54.598049 60776.707031 60.891781 2641.985596 62.746441 3127.509521 70.062233 4278.026367 70.06588 72042.929688 80.560043 3735.420654 81.070534 20258.423828 83.086113 7983.678711 91.800827 2717.792236 92.551613 14514.890625 92.771301 2809.407715 93.070381 4160.688477 95.08606 21668.888672 101.060211 3197.451416 105.07029 4664.45752 107.08548 9290.49707 109.10157 27721.460938 111.783867 3213.657715 115.086823 119113.726562 116.070824 227288.328125 116.077713 3439.746582 121.101143 21006.171875 122.843773 4513.013672 123.116814 10526.058594 133.101501 114727.671875 135.116608 35060.691406 137.132004 5690.436035 147.116669 6959.40332 149.132507 34414.472656 151.14827 3109.587646 153.091034 3205.751953 161.131821 6197.883301 163.110703 5571.786621 163.14798 32492.525391 167.106735 7838.81543 175.148987 4954.572266 177.127121 13764.307617 177.163437 11123.682617 181.122269 11675.576172 189.163788 10632.424805 191.142883 3665.624023 191.178833 3787.572021 195.137924 35314.386719 203.179428 12647.135742 207.137482 5201.782227 209.152283 7024.264648 217.194733 7683.752441 221.152222 3478.03418 231.173828 3852.797607 235.168045 8869.546875 237.184113 4006.774658 249.18457 16487.515625 263.2005 10769.541016 277.215546 6969.211914 288.167175 3619.709229 294.221008 70703.039062 303.2323 3955.766846 342.180389 3975.491211 354.240326 7242.225098 359.294189 49635.53125 359.338531 4494.242676 376.319702 18332.964844 447.55069 3253.740479 453.067505 3339.723145 470.206024 3241.543213 473.373505 97553.539062 474.287201 3795.583008 474.357422 127644.585938 491.305664 49198.996094 491.383453 1151796.75 491.529877 6326.067871 519.295837 3321.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016357891 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=OFQCZBUEYSUVRN-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357891 SCANS=463 52.105888 2143.038818 54.595772 2425.963135 54.598061 8622.933594 54.656559 2317.677002 64.616829 2369.11084 69.165268 2147.762695 70.06575 8412.737305 71.042511 2687.755615 77.137772 2188.38501 79.733063 2111.414551 92.551712 21834.353516 94.154343 2724.48291 107.086227 2565.369873 115.086838 6129.008789 116.070793 31274.222656 121.101387 3632.619141 136.880539 2675.987549 149.132324 4676.833008 163.147568 3432.999268 176.306595 2694.137207 176.860016 2645.363525 249.183136 3291.885986 359.294312 8553.275391 473.376862 4504.162109 474.352844 12486.166016 491.383423 169432.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016357892 PEPMASS=513.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Dehydrolithocholicacid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O4/c1-18(6-11-26(32)33)22-9-10-23-21-8-7-19-17-20(31-25(27(34)35)5-4-16-30)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25,31H,4-17,30H2,1-3H3,(H,32,33)(H,34,35)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=OFQCZBUEYSUVRN-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357892 SCANS=464 50.362789 2091.61377 57.040501 10345.636719 57.148842 2247.014893 57.151379 7725.290527 92.548561 6204.478027 92.554588 8776.226562 94.608749 2776.766113 109.101791 2803.617676 110.071587 24692.5625 135.116226 2729.778564 138.05249 46592.402344 149.133163 2839.509521 156.076569 51425.796875 468.35791 13409.463867 495.356018 6147.734863 496.337341 9455.405273 513.365601 203643.359375 513.426941 3971.506592 514.284973 5751.29541 514.363159 149434.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016357893 PEPMASS=524.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO4/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-20-24(15-17-32(23,2)28(25)16-18-33(26,27)3)34-29(31(37)38)19-22-7-5-4-6-8-22/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,23-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=WKCPFAFDUAMZFF-BKGUOQJPSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357893 SCANS=465 58.263569 14354.511719 71.240646 2462.915039 79.054916 4666.813477 81.07045 15513.701172 83.086159 6620.845215 91.054993 2909.070068 92.549469 10356.4375 93.070717 3499.659424 95.010033 2494.26123 95.086166 22785.712891 107.085693 9679.322266 109.101387 25978.404297 120.08094 118517.351562 120.087936 1752.157104 121.101181 26838.642578 123.117126 9345.912109 126.144531 2833.678223 131.049072 4874.687988 133.100632 4325.230469 135.11673 39655.558594 137.132538 4651.04541 137.564056 2830.104248 142.822113 2625.351807 147.116852 7914.655762 149.059631 7840.047363 149.095795 3679.11377 149.132401 35602.273438 151.148651 3217.963379 153.090668 2935.586426 153.530914 2877.118164 159.11673 4791.706543 161.132706 4802.603516 163.112289 6275.748047 163.147812 30042.369141 166.071793 4884.039551 166.086121 164345.1875 166.100708 4551.482422 166.440491 3141.749268 175.147461 5070.728027 177.127518 12534.142578 177.163864 9714.344727 181.122177 11307.647461 187.148712 3354.315918 189.163513 14092.720703 195.137283 20938.294922 203.180313 10257.887695 205.158615 4169.594727 209.153549 5714.065918 217.194931 7720.602051 227.178879 3027.652588 235.16835 5602.433594 249.185226 14467.047852 263.200928 11532.932617 277.215515 4552.007812 359.294067 39897.917969 389.32373 6341.174316 503.821533 3399.514404 524.373169 290418.125 546.421448 3207.266846 END IONS BEGIN IONS TITLE=CCMSLIB00016357894 PEPMASS=524.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO4/c1-21(9-14-30(35)36)26-12-13-27-25-11-10-23-20-24(15-17-32(23,2)28(25)16-18-33(26,27)3)34-29(31(37)38)19-22-7-5-4-6-8-22/h4-8,21,23-29,34H,9-20H2,1-3H3,(H,35,36)(H,37,38)/t21-,23-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=WKCPFAFDUAMZFF-BKGUOQJPSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357894 SCANS=466 52.630741 2224.955811 58.263519 8956.229492 81.07029 5783.244141 83.085854 3231.317139 92.549438 10368.145508 92.555779 4030.451172 95.085953 8362.474609 107.086014 4849.338379 109.101288 9309.463867 115.210358 3117.258057 120.08078 48102.753906 121.101257 9912.282227 123.116913 6694.954102 135.116913 15940.15332 142.801147 2811.927002 147.116806 4377.441895 149.132294 16310.53125 153.090775 3796.576904 163.148224 14241.288086 166.086121 71520.554688 177.12677 4075.407471 177.163895 8645.6875 181.122147 5469.756836 189.164215 4756.200684 195.121674 3449.20874 195.13797 12094.676758 203.179581 4350.924805 217.195007 4394.878906 238.520294 2842.06543 249.185135 5367.716797 263.201416 4125.897949 344.266998 3530.576904 357.837311 3258.057861 359.295166 17693.939453 359.333771 3980.797119 482.677734 3269.189453 491.72879 3123.547607 492.536011 3380.265869 524.372498 169932.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016357895 PEPMASS=474.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO4/c1-18(6-11-26(31)32)22-9-10-23-21-8-7-19-17-20(30-16-4-5-25(30)27(33)34)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25H,4-17H2,1-3H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=LGIYTHZRYQJCFL-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357895 SCANS=467 52.70351 78973.476562 52.706291 578393.125 61.757721 12908.713867 67.054863 33849.039062 70.06588 256394.875 81.070541 179862.375 83.086143 87573.546875 92.550362 63267.722656 93.070312 55202.125 95.086029 269566.40625 97.101936 17170.699219 101.060127 22534.261719 107.085823 122702.109375 107.575821 12928.808594 109.065437 14707.310547 109.10157 293337.8125 114.055229 15645.893555 116.070831 1811564.0 118.587753 32948.148438 119.08606 30872.384766 121.101311 230555.515625 123.079628 16526.697266 123.11676 100693.773438 127.075317 21380.320312 131.085373 21616.800781 133.101151 48669.257812 135.081436 20313.244141 135.116837 374092.9375 135.124466 7684.197754 137.095886 21991.207031 137.13237 41778.519531 145.100922 17866.162109 147.11676 84191.109375 149.096313 23533.638672 149.132477 385823.96875 151.111694 46441.230469 151.1483 19824.197266 153.090851 32991.082031 159.116577 56118.105469 161.132294 54792.484375 163.111557 52860.746094 163.147949 309299.28125 165.127869 16901.539062 167.106903 40995.777344 173.133331 17846.802734 175.148087 62257.976562 177.127213 138719.21875 177.163284 113979.328125 181.122025 160661.265625 187.148499 46341.042969 189.163971 78165.5 191.143494 28485.544922 191.178726 18061.625 193.12233 29699.927734 195.137711 254128.625 201.163498 20940.78125 203.179474 127008.34375 205.158539 30361.849609 207.137787 24324.71875 209.153336 83297.460938 213.163467 32476.085938 217.194946 57632.753906 219.173615 23759.335938 219.211136 23175.5 223.169388 28801.488281 227.178329 19086.308594 231.174347 26469.101562 231.2099 22258.220703 235.169235 58247.664062 241.196304 16869.753906 245.226334 17663.75 249.184509 143822.015625 263.199982 123973.507812 277.215363 46678.835938 305.733521 15463.683594 323.270508 18736.226562 341.282501 32658.263672 359.293945 251355.46875 362.85556 14197.081055 418.675659 14362.734375 428.354126 63777.164062 456.346375 48632.089844 474.176361 29101.310547 474.216003 77032.0 474.245209 49077.214844 474.35733 11031810.0 474.469543 71578.125 474.498291 82932.210938 474.536438 24882.974609 475.360901 21206.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016357896 PEPMASS=474.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H47NO4/c1-18(6-11-26(31)32)22-9-10-23-21-8-7-19-17-20(30-16-4-5-25(30)27(33)34)12-14-28(19,2)24(21)13-15-29(22,23)3/h18-25H,4-17H2,1-3H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,25?,28+,29-/m1/s1 INCHIAUX=LGIYTHZRYQJCFL-XWNNLWTGSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357896 SCANS=468 52.703491 10547.889648 52.70623 94194.953125 52.877449 2531.974609 61.13583 2574.431641 67.054832 5093.072754 69.534889 2525.200439 70.062157 3904.080811 70.065842 83244.929688 76.466759 2871.197266 76.97142 2661.049316 79.054237 3147.941895 79.365013 2659.817139 81.070503 33678.144531 83.086037 13868.746094 87.836693 3009.51709 92.550949 20013.894531 93.070236 7967.724609 95.085907 52267.1875 96.271347 2678.538818 97.101707 3033.12793 97.819969 2850.383301 101.059921 6465.994629 107.085716 23107.425781 109.101463 39003.40625 115.075363 3515.059326 116.070778 457937.125 118.58728 9042.90332 119.085373 6009.330078 121.101341 41900.453125 123.080711 4534.713867 123.116837 22963.175781 127.074272 4667.256836 133.101334 7531.253418 135.11676 78092.46875 137.095749 3609.787598 137.132736 4443.374023 141.090332 5432.405273 147.116684 13668.800781 149.121124 6248.467285 149.132416 84394.476562 151.112 7671.38623 151.148941 5309.637695 153.091095 9318.121094 153.357788 3623.985352 155.106522 4878.331055 159.116806 8991.208984 159.52565 3157.756104 161.13205 13755.316406 163.111572 13169.155273 163.147842 62275.367188 167.106232 10662.978516 173.132401 4540.450684 175.148178 11951.902344 177.127441 24793.326172 177.163452 25822.072266 181.121826 25303.095703 187.148392 8799.854492 189.163269 19433.994141 190.925613 3624.978516 191.143539 9863.584961 191.179382 4467.651855 193.122162 5367.481445 195.137741 56082.589844 203.179901 18610.621094 205.158508 6480.247559 207.137115 4683.108398 209.153061 19662.417969 217.19487 15066.068359 219.174377 5989.477051 219.210098 5299.797363 221.152985 4861.969238 223.169754 5790.222656 231.174072 5089.429688 235.168411 9003.704102 237.184738 4316.134766 241.19545 4701.019043 245.226089 8080.194336 249.184464 36846.203125 259.205017 3991.589355 263.199982 21995.75 277.215942 10810.476562 289.215149 4086.526611 299.274445 3512.834717 323.272827 7116.233887 341.28299 4999.763672 359.252716 4800.442383 359.294006 66468.984375 474.357147 1780924.125 474.496735 12669.694336 475.362061 5946.805176 END IONS BEGIN IONS TITLE=CCMSLIB00016357897 PEPMASS=464.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(28-23(15-29)25(32)33)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18?,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=OAKLFBPCAHPWCF-XBDFQXQNSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357897 SCANS=469 51.04076 2133.456543 51.590179 5316.321777 51.592819 22446.341797 59.439751 2360.933594 60.045292 23859.302734 67.054947 3211.527832 69.07058 2992.904541 72.863571 2228.891113 77.066368 2279.047119 78.185448 2386.677246 79.105904 2368.940918 81.070633 18929.722656 83.085983 9229.819336 88.039917 7712.799805 89.667389 2844.93335 92.553543 14455.452148 93.070534 4732.961426 95.086021 34305.253906 97.101448 3284.426514 103.611069 3059.864746 103.951736 2802.435303 106.050232 171561.625 107.079468 3201.988525 107.08564 17200.974609 109.101578 27716.171875 111.080437 2977.428955 121.101143 25616.345703 123.116623 12853.523438 125.477867 2540.737305 127.075867 4653.470215 133.100998 11278.250977 135.107544 4197.96582 135.116837 47221.335938 137.095795 3177.299072 137.132248 5950.287598 137.831207 2719.332764 147.116806 10913.206055 149.095795 3243.238037 149.132446 58728.273438 151.111206 6530.718262 151.147644 4727.403809 153.09108 5181.17627 159.11644 6227.242188 161.132568 6882.024902 163.111786 4578.960449 163.147827 41420.292969 167.10672 9282.189453 171.163864 2607.879639 175.147705 6253.260742 176.012466 3057.275879 177.127335 10670.792969 177.163269 19839.820312 181.122574 15513.765625 185.134171 3935.797119 187.148239 5385.417969 189.163467 11982.055664 191.143585 5112.86377 191.179489 3627.894531 193.121353 3341.480957 195.137909 33863.164062 196.178818 2778.090576 203.17868 14607.021484 205.158905 6054.467773 209.153595 12306.120117 212.235397 2826.35498 217.194992 11097.390625 219.210541 3922.054932 223.168823 6525.675781 231.210068 3843.292969 235.168625 8991.323242 237.185455 3271.624756 245.190018 3943.518799 245.225174 4650.928711 249.184372 23181.220703 259.206482 3264.496094 263.200623 19009.498047 277.215576 6414.543457 302.710846 3074.01123 323.272491 7791.663086 334.363983 3611.585205 341.283112 6555.815918 359.293762 80895.34375 464.336517 436706.71875 464.406097 6376.209473 END IONS BEGIN IONS TITLE=CCMSLIB00016357898 PEPMASS=464.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(28-23(15-29)25(32)33)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18?,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=OAKLFBPCAHPWCF-XBDFQXQNSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357898 SCANS=470 51.592812 10501.512695 60.045132 7359.981934 67.05481 2764.385742 72.548988 2294.847168 78.685211 2245.61499 78.707314 2324.922119 81.070251 10503.761719 83.086319 3163.678711 88.039803 2805.035645 90.71064 2500.662842 92.165756 2442.389648 92.550507 12707.435547 93.070221 4948.054199 95.086014 17650.193359 106.043297 4544.710938 106.050171 63813.496094 107.085541 10201.387695 109.10141 19028.509766 121.101387 14123.399414 123.116821 8802.107422 133.101059 6152.947754 135.11676 27187.353516 137.132294 3729.725586 137.731476 2866.973145 149.132523 32396.169922 153.090897 4020.085693 161.132477 4217.800293 163.112289 4402.925781 163.147888 21937.671875 175.148026 5538.766113 177.127289 8554.071289 177.163284 9021.089844 181.122055 10771.390625 189.163406 5310.601074 195.13765 20064.78125 203.179947 7862.168945 205.159042 4947.707031 209.152924 7193.968262 217.194519 7656.856934 219.173309 3931.195312 235.168732 3693.490479 249.184235 12526.496094 263.200531 6414.578125 277.216736 3625.29834 315.005249 2808.077148 323.273102 7536.940918 341.282318 4059.655029 359.294525 36147.070312 384.690735 2794.317139 464.268402 6382.651855 464.336121 219861.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357899 PEPMASS=478.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1 INCHIAUX=IFWICIFXICSHKN-YITKFQBYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357899 SCANS=471 51.14687 27712.011719 53.0401 12407.274414 53.147388 35769.320312 53.150169 401162.875 55.054981 13877.612305 56.050251 73398.945312 67.054916 48936.542969 67.459373 15486.416992 69.070702 20947.179688 74.060791 484257.0625 79.054878 16332.825195 81.066147 28793.527344 81.070541 332497.46875 83.086128 139445.5 85.065369 13706.112305 91.054382 18688.882812 92.54892 50142.238281 92.555092 37929.488281 93.070312 92343.703125 95.079788 18357.744141 95.085991 483790.53125 97.101677 25361.779297 101.060013 46015.96875 102.037567 231677.3125 102.048462 20187.433594 102.055351 614761.5625 105.07029 38915.769531 107.085938 229577.015625 109.094414 33422.269531 109.10154 469697.71875 115.075493 20328.230469 119.085854 44563.328125 120.065697 3019179.0 121.101334 430704.125 123.080673 22401.238281 123.116943 187608.1875 127.075523 43536.082031 128.776138 15924.256836 129.091522 15427.886719 131.085648 25720.501953 133.100922 109657.546875 135.081055 25798.072266 135.116806 741935.0625 137.095642 28897.373047 137.132294 94775.898438 145.101151 53978.007812 147.116562 113415.023438 149.096497 38886.207031 149.12323 17147.589844 149.132446 907294.75 151.11171 77887.875 151.148254 44673.472656 153.090469 79141.398438 155.106949 20528.292969 159.117096 91819.273438 161.132385 119050.101562 163.111938 85457.757812 163.14801 659855.125 165.127609 29952.066406 165.163666 22508.365234 167.106812 93062.640625 173.132919 44480.804688 175.112 19440.525391 175.148361 122263.695312 177.127502 231482.90625 177.16362 255496.15625 179.107178 24743.550781 181.122299 274169.5625 185.132004 21667.210938 187.148163 85723.976562 189.12793 22535.988281 189.163788 199495.21875 191.142929 78960.34375 191.179382 53761.144531 193.122559 35078.5 195.138077 553291.875 199.148285 24792.240234 201.164062 44601.164062 203.179169 210760.796875 205.158997 79393.953125 205.195801 16092.987305 207.138596 43830.714844 209.153305 188234.09375 211.238388 17419.310547 213.163895 42799.71875 215.180847 24466.746094 217.158859 30711.902344 217.195312 159613.46875 219.174713 58563.511719 219.208755 34844.324219 220.717468 15787.185547 221.153763 49663.378906 223.169479 64940.058594 227.179901 42824.863281 231.174301 41543.351562 231.210831 71735.859375 235.169205 128030.859375 237.185028 34788.636719 241.194839 53452.953125 245.189194 45523.929688 245.226929 79085.242188 249.184448 311648.25 251.201355 20584.917969 259.206299 34187.925781 263.20047 220635.828125 277.215454 95987.257812 289.21637 27491.076172 299.274353 22639.636719 303.232422 56935.789062 317.243958 25210.8125 323.272675 100429.921875 341.283936 110159.875 359.293976 1011898.6875 359.340149 32337.728516 427.978668 16745.345703 460.32428 662842.1875 460.378143 10352.302734 478.352203 7594386.5 478.49408 44021.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016357900 PEPMASS=500.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1 INCHIAUX=IFWICIFXICSHKN-YITKFQBYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357900 SCANS=472 50.69862 3125.302002 50.700809 10423.391602 55.589661 4935.994141 55.59256 47507.339844 59.049999 20480.191406 65.68737 2696.166992 73.956253 2614.960205 75.225342 2491.429932 77.90535 2194.591553 78.270729 2377.053955 91.800926 2506.628418 92.548271 8197.814453 92.554733 10607.217773 98.021591 16885.28125 111.210136 2754.785889 115.075417 2585.451904 117.091209 19844.363281 125.080994 3981.536133 142.047562 38894.503906 146.393539 2514.784668 166.388855 3898.807373 175.132584 14934.051758 233.173981 4463.250488 357.175659 3166.699463 410.30249 35414.21875 438.341492 17830.990234 456.307739 185183.53125 482.323883 26205.476562 500.334015 912001.4375 500.486847 6219.307617 501.335236 3687.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016357901 PEPMASS=500.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C28H47NO5/c1-16(5-10-24(31)32)21-8-9-22-20-7-6-18-15-19(29-25(17(2)30)26(33)34)11-13-27(18,3)23(20)12-14-28(21,22)4/h16-23,25,29-30H,5-15H2,1-4H3,(H,31,32)(H,33,34)/t16-,17?,18-,19?,20+,21-,22+,23+,25?,27+,28-/m1/s1 INCHIAUX=IFWICIFXICSHKN-YITKFQBYSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357901 SCANS=473 50.542641 2362.029053 50.70079 18273.765625 51.757519 3076.658203 52.445129 2398.696045 53.59132 4940.875488 55.589668 11416.095703 55.592579 97121.492188 56.71106 2747.263184 56.940319 2289.792725 59.615822 2840.97998 60.17857 2331.767578 77.851219 2929.911865 92.551147 26857.558594 98.021683 8754.441406 110.626289 3079.464844 112.147018 2730.374023 124.037247 6772.894043 125.081039 9033.839844 142.04744 53711.328125 237.871735 3285.447998 410.303436 5284.736328 438.297089 273133.84375 456.307892 348997.875 482.32312 61609.117188 500.180786 13257.399414 500.216431 6009.540527 500.334106 1837908.625 500.456726 8498.830078 500.488342 14468.068359 501.337128 3682.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016357902 PEPMASS=563.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1 INCHIAUX=FGXOGCQFPYPNDB-JJUIVABTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357902 SCANS=474 54.910221 2807.531982 55.119202 2968.456299 60.954571 3350.557617 62.594551 6828.475098 62.597961 75801.703125 67.054771 10686.833984 73.638298 3163.707764 74.024307 3690.025879 76.039833 8314.777344 81.070412 58137.492188 83.0858 16585.626953 92.548477 6619.913574 92.554497 8670.739258 93.070389 20559.730469 95.086037 61706.304688 97.101486 4923.074219 101.059937 9516.668945 105.069809 7151.230957 107.085854 36850.890625 109.064697 3852.273438 109.094681 3235.051514 109.10154 59057.789062 114.054977 5076.277832 118.064796 8428.442383 119.085472 12379.426758 121.06459 4766.814453 121.101257 69013.453125 123.08062 5139.487305 123.116898 30696.873047 127.074753 4618.324707 128.346802 3767.731445 132.080734 252510.34375 133.10112 19690.738281 135.106262 4537.309082 135.116714 127330.132812 137.095459 4770.883301 137.132126 15493.647461 139.074982 4081.989746 141.090988 3764.041504 142.064651 3912.557373 144.08049 23955.914062 145.101044 9160.935547 146.05986 164520.9375 146.071533 7834.202637 147.11673 26079.214844 149.095749 4465.132324 149.132416 111756.75 151.111267 10668.266602 151.14801 6188.009766 153.090729 13935.896484 159.0914 28917.195312 159.116898 9623.081055 161.132294 46819.21875 163.111069 10485.910156 163.147888 81511.265625 165.126678 4037.265869 167.106201 12206.3125 170.059906 12713.454102 171.117447 4021.594238 173.132233 12215.851562 175.14772 23513.046875 177.127274 37887.117188 177.163239 35303.296875 179.105804 5862.549316 181.122192 38797.875 187.147964 17946.025391 188.070389 1160828.375 189.163437 35287.628906 191.142471 12968.297852 191.178711 7924.557617 193.123032 6549.787109 195.137589 71450.796875 199.148178 5007.310059 201.163391 11002.566406 203.143967 4125.277832 203.179291 28352.40625 205.076584 5743.337402 205.096802 264195.21875 205.116501 6463.669922 205.158798 11732.121094 207.138443 7697.122559 209.153931 23350.505859 213.163849 5913.699219 215.178864 8265.625 217.158081 4632.765625 217.194855 23921.080078 219.174454 10582.580078 219.212036 4080.538574 221.153244 12123.605469 223.168396 8998.878906 227.179718 4329.38916 231.173889 9838.150391 231.209412 4566.296875 235.16925 14712.385742 237.185196 3895.635498 241.194641 4591.592285 243.211502 5329.308594 245.225922 9786.155273 247.169144 6524.084473 249.184265 39057.328125 257.314056 3499.090576 263.199921 25405.351562 275.199219 7861.631348 277.123322 3827.825684 277.215637 15824.333984 289.216187 4916.361816 303.23114 4530.603027 304.332794 4114.183594 323.272736 12074.902344 328.155518 3857.300293 339.272156 4849.551758 341.284332 10435.838867 357.278564 66096.015625 359.293457 91051.90625 376.319702 9937.307617 414.301758 4864.967285 432.260376 3220.381592 432.310181 169830.34375 517.378296 6116.799805 546.360718 11300.333008 547.215881 4516.88623 552.532166 5033.322754 563.383545 1343435.0 564.388977 6210.046875 569.367493 4194.575684 END IONS BEGIN IONS TITLE=CCMSLIB00016357903 PEPMASS=563.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1 INCHIAUX=FGXOGCQFPYPNDB-JJUIVABTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357903 SCANS=475 50.39146 2507.66626 50.681301 2305.787598 56.071468 2454.023926 58.665649 2292.831543 59.94939 2648.456787 62.595139 2807.375977 62.59808 8321.175781 65.352386 2789.125732 67.669724 2600.122559 67.673729 2679.339844 77.936211 2624.588623 81.070702 3633.920898 92.549393 10316.165039 92.555618 4979.143555 95.086182 5709.964844 109.101532 7764.868652 121.101387 5536.582031 132.080902 28703.664062 135.117081 8342.262695 144.081223 3255.688477 146.060089 9095.539062 147.117523 4757.72998 149.132614 13201.881836 163.148239 10461.889648 168.43483 3026.300049 177.16362 3898.771729 188.070419 94635.507812 195.138229 4109.356445 203.180252 4497.335449 205.097336 15555.826172 263.199463 3237.261963 359.295319 9264.527344 376.044739 3383.581543 386.235535 2953.359375 408.875153 2934.978516 432.307709 21213.109375 456.109955 3592.092285 496.649658 3250.525879 501.911713 3031.784668 563.38385 151359.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357904 PEPMASS=585.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1 INCHIAUX=FGXOGCQFPYPNDB-JJUIVABTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357904 SCANS=476 50.476589 3048.365723 54.80975 2234.91626 65.03688 4988.518066 65.040573 30557.158203 92.550697 13535.706055 135.287506 2976.44751 172.31041 3200.959229 182.057022 32010.857422 182.977722 2990.712891 210.0522 26187.21875 227.078964 19877.898438 410.302002 56949.859375 428.311249 7110.370605 454.292053 92500.007812 554.028931 3613.530273 584.172791 3580.852539 585.365417 543273.1875 613.007263 3953.921387 END IONS BEGIN IONS TITLE=CCMSLIB00016357905 PEPMASS=585.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O4/c1-21(8-13-32(38)39)27-11-12-28-26-10-9-23-19-24(14-16-34(23,2)29(26)15-17-35(27,28)3)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30/h4-7,20-21,23-24,26-29,31,36-37H,8-19H2,1-3H3,(H,38,39)(H,40,41)/t21-,23-,24?,26+,27-,28+,29+,31?,34+,35-/m1/s1 INCHIAUX=FGXOGCQFPYPNDB-JJUIVABTSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357905 SCANS=477 53.863998 2483.457764 55.623661 2871.779053 65.040573 16191.273438 86.906769 2468.05542 90.397408 2561.199951 92.548279 6067.286621 92.554459 9100.908203 114.443222 3191.088623 114.451721 3107.908691 129.139023 2798.761963 177.525024 2965.94751 182.057556 29032.136719 197.450211 3402.935547 210.05246 28995.498047 214.072693 2870.55957 221.063477 2879.779785 227.079361 19132.914062 410.302643 14819.181641 454.293732 17337.447266 486.940033 3491.08252 539.361816 3782.07251 585.365479 323049.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357906 PEPMASS=540.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO5/c1-20(4-13-30(36)37)26-11-12-27-25-10-7-22-19-23(14-16-32(22,2)28(25)15-17-33(26,27)3)34-29(31(38)39)18-21-5-8-24(35)9-6-21/h5-6,8-9,20,22-23,25-29,34-35H,4,7,10-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22-,23?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=NYKGGMGGOGBOAV-ZVOLZBFUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357906 SCANS=478 50.310242 3872.466797 51.359261 4207.839844 51.426361 4078.946777 53.51963 3864.958008 55.055111 7352.82666 56.48011 4234.521973 60.037411 9819.814453 60.040661 88056.484375 67.054741 15520.581055 77.683617 4717.566895 81.066223 6340.048828 81.070473 79366.78125 81.226227 4573.800293 83.086189 31039.210938 92.549423 19827.638672 93.070236 33237.96875 94.334122 6655.763184 95.080437 8847.040039 95.085999 102938.203125 101.059929 7846.254395 105.069901 7748.122559 107.085869 70671.117188 109.094398 9125.833008 109.101433 116315.296875 116.379959 4814.946777 119.049004 22827.742188 119.085609 14288.606445 121.093384 8616.279297 121.101379 113723.148438 123.044189 45976.519531 123.116798 40422.503906 127.074982 8523.661133 128.40065 5025.552246 132.737701 6034.634277 133.101028 23398.226562 135.079956 6722.435547 135.089401 6236.003418 135.11676 184547.359375 136.075638 312721.75 136.086273 12765.920898 137.132568 22949.144531 137.731003 5241.813965 139.075714 5625.887695 141.091232 6778.834473 145.100784 10125.115234 147.043854 53535.613281 147.105713 5218.962891 147.116241 32464.654297 149.097061 4765.023438 149.13237 197772.84375 151.111298 9610.726562 151.147583 12355.007812 153.090866 17685.40625 159.116821 18960.152344 161.132446 28582.373047 163.111465 15342.375977 163.147797 137656.953125 165.054474 554978.125 165.126755 12969.736328 167.106262 23750.816406 173.13205 13705.514648 175.147736 19593.845703 177.127121 50736.679688 177.163696 64478.925781 178.50856 5393.380859 179.106659 6582.124023 179.142197 5354.459473 181.122162 55975.335938 182.081024 732457.1875 187.148682 28310.509766 189.163239 38927.910156 191.1427 15036.959961 191.179535 13261.880859 193.12175 11997.533203 195.138031 106438.914062 199.146973 8197.959961 201.163773 15882.250977 201.898758 6858.624023 203.142487 6302.79541 203.17923 46686.09375 205.158463 24084.814453 205.195953 6465.118652 207.139832 6550.183105 209.152908 33587.363281 213.163391 12994.462891 217.194519 33314.324219 218.499161 5548.93457 219.17421 13658.816406 219.209824 7533.98584 223.169067 15327.587891 227.180038 7213.56543 231.174347 9697.120117 231.210739 19695.564453 233.883041 5951.061035 235.169815 26932.912109 237.184845 9231.671875 241.19516 11387.060547 245.226013 17793.304688 249.184723 66547.390625 263.200653 64930.410156 276.194672 5466.445801 277.216492 18315.148438 322.095367 5569.431641 323.273071 16827.382812 341.283295 12243.738281 359.294189 194154.875 359.340088 10507.181641 422.363586 7629.463379 494.360016 10398.537109 506.012695 7159.375977 540.367859 1622374.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357907 PEPMASS=540.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H49NO5/c1-20(4-13-30(36)37)26-11-12-27-25-10-7-22-19-23(14-16-32(22,2)28(25)15-17-33(26,27)3)34-29(31(38)39)18-21-5-8-24(35)9-6-21/h5-6,8-9,20,22-23,25-29,34-35H,4,7,10-19H2,1-3H3,(H,36,37)(H,38,39)/t20-,22-,23?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=NYKGGMGGOGBOAV-ZVOLZBFUSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357907 SCANS=479 50.157349 2138.969482 50.187939 1971.478027 60.037571 4836.898926 60.040771 14293.866211 75.741508 2540.306641 76.447563 2821.594238 78.308701 2545.162354 79.514679 2569.545654 81.070374 11801.910156 84.213173 3522.509277 85.681129 2508.915283 85.850853 3327.292725 88.967072 2451.004639 92.547958 5503.723633 92.554237 10232.470703 95.086037 20118.488281 107.08567 9848.849609 109.101288 14539.604492 121.10141 14866.900391 123.044617 3390.491455 123.117119 5633.611816 133.101593 3225.779053 135.116837 22273.060547 136.075485 34116.289062 136.176849 3416.593018 147.044556 2967.374512 147.116516 4345.044922 149.132523 29252.953125 151.112534 3390.521729 151.405945 2796.466064 153.270508 2919.617676 161.132172 4494.723145 163.147964 22192.53125 165.054352 53717.128906 167.106781 4064.368652 177.127594 8523.550781 177.163895 7136.248047 181.122604 8162.693848 182.081055 85126.507812 187.146896 3917.531738 189.163727 6231.865234 191.144897 3091.021729 195.138168 16775.375 198.28093 2886.393555 203.179184 6167.888672 209.153183 5984.5625 217.194275 4629.22168 235.169067 3862.911377 249.184326 8600.759766 259.20578 3617.304932 263.200867 7971.556152 277.218872 3701.354736 359.294647 28405.546875 470.426392 3218.723145 475.096619 2963.392822 540.367737 272347.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357908 PEPMASS=476.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_Dehydrolithocholicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H49NO4/c1-17(2)26(27(33)34)30-20-12-14-28(4)19(16-20)7-8-21-23-10-9-22(18(3)6-11-25(31)32)29(23,5)15-13-24(21)28/h17-24,26,30H,6-16H2,1-5H3,(H,31,32)(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,26?,28+,29-/m1/s1 INCHIAUX=LHNAWHOGSQFABL-PHYRKFHFSA-N PUBMED=Dehydrolithocholicacid_Amine_Batch1_P7_A2.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357908 SCANS=480 52.92432 10525.961914 52.927422 5261.714355 52.930222 49576.097656 54.373741 2588.2146 55.055031 5857.274902 56.08334 2479.478271 57.344978 2537.061035 67.04985 3377.691895 67.054939 10397.712891 69.070633 3555.597168 72.081497 63260.476562 74.2817 3078.361084 74.833878 2519.882568 79.054863 4644.77002 81.070549 60602.703125 83.086143 20939.664062 90.037857 26851.695312 92.551147 21744.943359 93.070297 16052.095703 95.086029 83427.554688 97.101753 6817.733887 99.044456 5569.825684 101.059967 8084.246582 102.55336 3756.381348 105.070084 4711.148926 107.085823 35825.820312 107.598824 2908.186035 109.065132 4073.517334 109.101463 72573.96875 115.075821 5079.871094 116.070969 5656.945312 118.032333 86373.164062 118.077789 4286.300781 118.086433 202431.890625 118.095154 5430.807129 118.940582 3160.04834 118.949493 3389.326904 119.085167 7441.777832 121.101257 72530.539062 121.10939 5926.321777 123.080299 3236.066162 123.116913 38681.742188 127.075462 7159.637695 133.101013 18517.554688 135.080673 7214.618652 135.106201 5605.108887 135.116653 139403.265625 137.132492 19587.347656 139.075424 3786.316406 145.100739 7555.343262 147.116486 24326.4375 149.096008 6664.257812 149.13237 140833.34375 149.144424 6616.140625 151.111816 12975.547852 151.148514 8429.947266 151.517059 3062.117432 153.091232 13630.493164 155.107117 4892.956543 157.102539 3637.024902 159.116806 11902.914062 161.132706 18704.212891 163.111664 14750.640625 163.147934 109525.75 165.127548 7062.479492 167.106537 19964.244141 173.132248 7315.679199 175.147614 20844.902344 177.127029 39049.984375 177.163406 46948.035156 179.144241 3660.230225 181.121918 35089.601562 187.147903 16582.419922 189.125687 3548.431885 189.163559 33603.09375 191.143036 10285.618164 191.17923 6012.377441 192.218918 2921.356201 193.122025 7738.310547 195.137863 86750.976562 199.148468 5420.421875 199.929977 3041.42334 201.163788 8816.291992 203.142151 3668.184326 203.179413 46092.636719 205.159393 13304.349609 207.137466 7968.824707 209.153061 28963.041016 209.171417 3414.076416 213.163544 8272.696289 217.159607 5151.412598 217.194397 25048.556641 219.174484 8786.431641 219.21022 6534.140137 221.153244 9397.805664 223.169174 16475.511719 227.179932 8291.070312 231.174957 8866.96875 231.21106 9671.023438 235.168716 22578.740234 237.184998 9153.004883 241.195084 7628.433594 245.190948 4813.883789 245.226761 11546.655273 249.184311 65522.175781 259.206146 9236.876953 263.199921 50659.527344 275.19928 3490.14624 277.215576 17426.734375 289.216125 4698.795898 303.23175 8931.996094 323.271973 21114.017578 341.283539 17142.626953 359.25882 2658.279785 359.293762 195257.140625 359.339874 5683.703125 430.368652 10575.689453 448.326721 7947.894531 476.317566 116664.03125 476.373657 983462.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016357909 PEPMASS=551.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1 INCHIAUX=UHWLIVNDHFHRLK-BWYORFKHSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357909 SCANS=481 59.904751 4166.297363 62.83387 5087.640137 63.69791 3786.456787 65.483276 3843.3396 67.054909 8953.943359 68.050117 10732.466797 69.070503 8463.875 75.026611 8329.014648 76.03965 6422.29248 79.054741 14825.525391 81.070457 33849.15625 83.086037 7159.352539 84.044884 12521.936523 85.065018 10492.103516 87.055847 7570.509766 90.037613 6630.143555 91.05455 12216.345703 92.551224 36007.347656 93.070473 32962.09375 95.085876 41448.011719 98.060364 4884.937988 104.070862 264239.5625 105.070168 48562.625 105.995972 5225.782715 106.661491 4964.400391 107.085709 49313.796875 109.101517 30877.027344 111.080276 5807.849121 112.039543 17105.287109 112.075981 40686.109375 114.055191 105436.351562 114.091103 5021.271973 115.0504 31555.199219 117.069458 6529.960449 119.085648 50456.136719 121.101379 40310.058594 123.080223 21590.253906 123.116951 12712.172852 125.095932 13070.202148 127.842781 5341.562988 129.069351 8198.089844 131.085495 37802.777344 133.101181 51044.980469 135.11673 27990.130859 136.042389 14536.516602 137.095688 9075.373047 140.070602 7988.788574 143.085358 47122.105469 145.101105 62811.289062 147.116699 48267.28125 149.095993 9865.567383 149.132126 19618.019531 151.111313 6187.998535 152.106384 7153.168945 155.08522 20873.304688 157.101166 64527.492188 158.080811 8010.154785 158.107864 5423.634766 159.116379 57778.304688 161.077927 5936.721191 161.091827 200380.53125 161.105591 8050.683105 161.13205 27897.746094 163.110901 6373.542969 163.482956 5034.890137 166.086014 5725.112793 169.100906 49110.617188 171.116714 51620.785156 173.132034 20998.105469 175.111618 9016.675781 175.1474 16748.912109 177.126953 11104.535156 177.163925 7355.581543 179.084366 6534.671875 181.100586 18460.035156 183.116852 51123.117188 185.096802 7101.868652 185.132065 70787.117188 187.111572 8442.925781 187.147507 27464.019531 189.127609 12277.619141 189.163773 8611.157227 194.109024 5795.351562 195.116577 18623.529297 196.12561 7749.753906 197.131866 25944.429688 199.147827 70877.5 201.163635 28958.324219 207.116486 7577.871582 209.132156 115442.398438 211.1474 87455.703125 213.1633 70648.960938 215.142242 6551.366699 215.179153 12577.748047 221.132828 7121.621582 222.139175 7019.624023 223.147491 43277.769531 225.163147 49105.246094 227.143021 67782.640625 227.178757 42825.835938 229.158447 22065.285156 231.173096 5417.061523 235.147812 14534.286133 237.163971 35168.042969 239.178513 27150.152344 241.158356 20204.984375 241.194901 14439.910156 243.132935 13831.646484 243.173386 24328.009766 249.163208 16689.005859 251.179138 22523.105469 253.157242 6499.945801 253.194763 18748.394531 255.174362 26765.318359 255.210938 6761.248047 263.179199 30242.382812 265.194519 18986.921875 269.188568 7625.737793 277.193665 18865.328125 279.20929 6598.390625 281.189423 11704.094727 281.224335 12378.038086 283.206757 5807.623535 283.240814 16357.729492 293.226013 134425.875 295.204712 55927.671875 295.241028 102907.78125 309.223389 11932.901367 309.256561 19758.398438 311.236542 35868.214844 317.224884 13444.178711 319.241272 250570.484375 319.274475 4190.057129 323.272186 10459.237305 335.235748 26619.042969 337.251862 434869.84375 341.283295 11539.65332 348.26712 7747.516602 350.284912 11917.696289 355.260956 25730.888672 366.241913 5058.923828 366.278351 131759.59375 384.29126 9934.728516 394.273438 458893.875 412.284088 136414.921875 416.314087 6398.190918 430.291107 6751.036133 479.327271 10568.59668 497.335846 35134.125 551.34552 42434.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016357910 PEPMASS=551.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(C)(C)C(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7/c1-16(6-9-24(35)31-15-25(36)37)19-7-8-20-26-21(14-23(30(19,20)5)32-28(2,3)27(38)39)29(4)11-10-18(33)12-17(29)13-22(26)34/h16-23,26,32-34H,6-15H2,1-5H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,29+,30-/m1/s1 INCHIAUX=UHWLIVNDHFHRLK-BWYORFKHSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357910 SCANS=482 51.780819 2779.894043 56.050282 18821.958984 57.260361 5747.269531 59.261459 2793.256104 61.262772 10688.75293 61.26894 3289.001709 62.34758 2472.63501 64.560402 2301.510742 72.408272 2531.73584 74.060112 3326.997559 75.005257 2421.187744 76.039871 26328.605469 79.054497 4739.120605 81.070084 11831.949219 83.08564 3165.656982 85.065277 4858.934082 88.039543 3601.496094 91.054527 4297.437988 92.550323 16052.49707 92.694733 2975.387695 93.070168 17932.339844 95.085869 21369.03125 102.055267 112441.9375 103.122726 13037.711914 104.069977 3355.411377 104.126213 3023.559814 105.070053 26498.839844 107.085716 28505.978516 108.404541 2763.184082 109.101433 21298.179688 112.718513 2566.51709 117.069519 4152.675781 117.146957 3119.030273 119.085571 36895.640625 120.065277 4132.123047 121.101143 26887.792969 123.116478 5180.162109 128.070236 4595.208496 129.069458 4533.243164 131.08548 19291.984375 133.10112 56072.359375 135.116684 29633.5625 137.095764 7486.549316 143.084717 7943.998047 145.101089 30371.402344 147.107101 2780.718506 147.116516 31648.400391 149.095184 5845.259277 149.131363 11535.770508 154.774948 2964.231445 156.06427 6136.535156 157.1008 21448.638672 158.080917 28253.220703 159.116516 31220.587891 161.131958 19949.759766 163.111969 15814.608398 163.147263 5776.533691 169.099884 8336.078125 171.116257 17675.740234 173.132309 23240.083984 175.110306 9003.381836 175.147339 16903.710938 177.126968 21821.005859 177.161652 3388.816406 181.09906 3141.908936 183.115433 10650.950195 185.132309 15240.886719 187.147339 21922.888672 189.125641 11077.801758 189.163605 21131.519531 195.114868 3404.855957 197.131271 8094.419922 199.147095 15851.272461 201.164185 15968.150391 203.176682 5932.750977 209.131302 10602.447266 210.136215 3295.378662 211.146545 10427.423828 212.126266 3772.166992 213.162354 13617.733398 215.142136 5570.993652 215.178131 6131.015137 223.14682 5333.182129 225.16214 8519.68457 227.142426 6117.609863 227.178635 16293.563477 229.157776 4451.265625 237.163849 6070.505859 238.141541 4962.334961 241.193848 10121.230469 251.177887 7424.046387 252.156708 6381.549316 253.195129 4223.095703 255.209686 5769.329102 257.187897 3539.952637 263.178101 5731.652344 264.157623 5631.740723 265.193359 3623.758545 271.202972 4407.318848 281.224823 3193.708496 319.240082 4315.498047 337.251251 4775.802734 346.235229 3884.429932 347.270966 16794.345703 365.2836 27918.732422 412.280457 6964.097656 440.315918 44803.136719 481.345886 3866.297607 515.346558 92693.929688 533.357239 47008.074219 551.362305 176426.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016357911 PEPMASS=594.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC3(C(=O)O)CCCC3)[C@]12C INCHI=InChI=1S/C32H52N2O7/c1-18(6-9-26(37)33-17-27(38)39)21-7-8-22-28-23(30(2)13-10-20(35)14-19(30)15-24(28)36)16-25(31(21,22)3)34-32(29(40)41)11-4-5-12-32/h18-25,28,34-36H,4-17H2,1-3H3,(H,33,37)(H,38,39)(H,40,41)/t18-,19+,20-,21-,22+,23+,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=UBDFYQNRWGGUTQ-SXQAYSGISA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357911 SCANS=483 56.05014 5876.84082 59.221161 2236.781494 61.010792 2692.062012 87.446716 3061.308838 92.547279 4311.676758 92.553482 13904.494141 93.069893 2793.271484 105.070038 6140.865723 107.085732 3894.938965 112.075607 4470.751953 113.070961 6970.089844 119.085854 3510.460449 130.086243 112358.71875 140.07077 3349.07959 141.065811 3851.829834 145.100922 5893.462891 147.116074 4619.989258 157.100906 6312.365723 159.116104 4094.970703 161.132065 3823.522949 171.115997 4895.5 185.091415 4562.837891 185.133194 4526.26123 187.107559 79467.15625 199.148239 4583.547363 209.13208 7739.534668 211.147842 4369.371582 213.16333 6084.007324 227.142792 7161.009277 227.178207 7641.850098 263.180756 3152.083984 269.149109 7432.337891 295.241364 5967.587402 319.240112 11381.521484 334.498138 3370.688477 337.251892 28533.769531 396.125519 3333.321289 523.352112 67386.21875 541.361084 7569.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016357912 PEPMASS=525.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCS)[C@]12C INCHI=InChI=1S/C28H48N2O5S/c1-16(4-7-24(33)30-15-25(34)35)19-5-6-20-26-21(14-23(28(19,20)3)29-10-11-36)27(2)9-8-18(31)12-17(27)13-22(26)32/h16-23,26,29,31-32,36H,4-15H2,1-3H3,(H,30,33)(H,34,35)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1 INCHIAUX=WAAAMTSGBGRXFB-WLEBVVDTSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357912 SCANS=484 52.812981 2538.037598 54.367889 4233.948242 55.03426 2339.584717 55.054852 2976.208496 56.368999 4145.251953 58.370258 10842.21875 60.081379 6696.308594 61.01133 2972.161133 62.977928 2770.833496 65.761673 2800.101807 75.026993 40164.214844 76.029984 6875.724121 76.040024 31798.298828 77.019028 2916.328369 77.022728 39174.445312 78.037804 16332.107422 79.05452 7315.472656 81.070099 12162.0625 83.08593 5308.584473 85.065163 4010.406006 91.054352 6369.084473 92.551361 25704.302734 93.070007 11264.185547 95.085693 15009.258789 105.069809 15146.861328 107.085823 18765.443359 109.101097 7158.991211 114.055206 2879.124023 115.056068 2833.816406 119.085442 23402.40625 121.101089 11824.069336 123.08004 5677.90918 123.116676 4051.981445 129.069473 4509.884277 131.084946 13282.630859 133.101105 23169.449219 135.116119 13716.669922 143.085449 18527.845703 145.101196 26050.832031 147.116791 27103.910156 149.132233 5145.612305 155.085312 7283.371094 156.06424 5053.611328 157.100784 23004.960938 158.080765 20882.806641 159.116531 27930.832031 161.132278 15774.416992 163.111359 6943.966309 169.100189 9633.663086 171.116547 18487.455078 173.13176 13011.564453 175.111435 5626.723633 175.147644 8415.15625 177.126938 5412.745605 181.100739 3498.891846 183.116501 16087.633789 185.094559 4612.518066 185.132217 20789.111328 187.110336 5514.234863 187.147827 7261.855957 189.126648 5362.852539 194.108185 3931.805908 195.116302 5830.455566 197.131882 9291.766602 199.147827 24248.369141 201.162354 9222.704102 209.131989 40592.960938 211.147888 18046.292969 213.163879 19044.105469 215.178146 4213.820801 223.147141 8260.204102 225.163208 10027.174805 227.14241 33800.164062 227.178207 11472.890625 229.158142 6440.870117 237.162872 6203.145508 239.178833 13931.74707 241.158096 6111.675781 241.193497 3536.119873 243.173904 5349.932129 253.193634 5136.751465 263.178925 5363.506348 267.174561 3160.438965 277.192383 4892.64209 279.208588 4706.014648 281.223297 3293.480225 293.223419 6092.14209 295.239899 7113.267578 319.240997 27583.75 337.251434 39938.375 339.263977 3101.830322 412.284821 25046.427734 414.289093 3940.296631 429.312531 5514.780273 450.300568 12574.818359 489.313538 78532.25 507.324615 91480.640625 525.337158 261959.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016357913 PEPMASS=525.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCS)[C@]12C INCHI=InChI=1S/C28H48N2O5S/c1-16(4-7-24(33)30-15-25(34)35)19-5-6-20-26-21(14-23(28(19,20)3)29-10-11-36)27(2)9-8-18(31)12-17(27)13-22(26)32/h16-23,26,29,31-32,36H,4-15H2,1-3H3,(H,30,33)(H,34,35)/t16-,17+,18-,19-,20+,21+,22-,23?,26+,27+,28-/m1/s1 INCHIAUX=WAAAMTSGBGRXFB-WLEBVVDTSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357913 SCANS=485 54.367901 3235.210205 56.369049 5007.893066 61.01115 2809.861328 70.044594 2293.536377 73.283524 2607.615479 76.039742 11750.62207 78.037827 7162.192871 81.070236 4063.900635 92.552742 15993.729492 93.070122 3700.680176 95.085701 5726.314941 105.070038 8048.640137 107.085678 10059.595703 108.5597 2771.861816 119.085663 6752.750977 121.101013 5063.842285 122.280563 2497.651611 131.084885 7343.635254 133.100815 6744.192871 135.116852 3397.701172 142.262756 2551.434082 143.085297 5122.777344 145.101089 9004.361328 147.116425 8320.768555 157.100845 10240.803711 158.081284 6930.868652 159.116714 7920.939453 161.131897 4038.927246 171.116318 5306.36084 173.131714 7406.944336 173.333466 2783.827637 180.976578 3140.675537 183.116165 3475.146729 185.131683 7269.134766 187.111084 5503.027344 187.146896 4879.198242 189.126144 3493.29126 197.131851 6192.902832 199.147919 12782.070312 201.163406 3904.316162 209.132431 5100.342285 211.148209 3948.147949 213.163315 4587.849609 225.161743 4422.73877 227.142868 3507.505127 227.178604 3656.630127 229.158325 2777.317139 239.179352 3330.294434 254.505768 2908.263672 319.241516 8311.194336 337.251831 14281.641602 412.284363 14095.691406 489.237915 4469.266113 489.312317 36719.09375 507.324463 104837.664062 507.400574 4469.469727 525.333252 22210.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016357914 PEPMASS=569.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(CS)C(=O)O)[C@]12C INCHI=InChI=1S/C29H48N2O7S/c1-15(4-7-24(34)30-13-25(35)36)18-5-6-19-26-20(12-23(29(18,19)3)31-21(14-39)27(37)38)28(2)9-8-17(32)10-16(28)11-22(26)33/h15-23,26,31-33,39H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,26+,28+,29-/m1/s1 INCHIAUX=JBDHDFTZSRUFQF-YFVVCGDVSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357914 SCANS=486 66.126343 2773.115723 66.643433 2713.494141 67.232712 2631.524658 70.990677 3295.324463 76.040024 16963.224609 77.139397 2537.115967 92.552429 23562.140625 93.070068 3886.897705 94.689911 2753.175293 95.08551 4655.71875 97.643761 2849.467041 105.069931 5808.876953 107.085419 6181.876465 108.663498 3223.118164 109.101509 5121.061523 119.085297 9830.179688 122.02681 6695.065918 131.085083 6070.018066 133.100769 7838.92627 135.117203 4051.516602 141.540131 2926.778809 143.085129 6780.333008 145.100723 9272.28125 147.116455 4895.026855 157.100677 13639.637695 158.080948 18136.421875 158.486801 3577.491699 159.116592 13338.506836 161.131973 5328.229492 169.100449 6429.032715 171.116867 7807.442383 173.132477 4317.692871 175.147888 5526.009766 183.116364 9226.171875 185.131989 10369.650391 187.110886 4407.970703 187.147949 3603.436279 189.12735 3538.105713 199.147629 17332.306641 201.162872 4021.668213 209.132126 26809.765625 211.147583 7317.491699 213.163315 15715.199219 223.147903 4470.40625 225.162903 7896.147949 227.142883 18847.224609 227.178452 9325.413086 229.158432 4709.868652 237.162735 5299.897949 241.157318 4335.745117 319.242065 35547.5 337.251923 48532.648438 412.283875 53055.878906 533.29895 8300.314453 551.31311 7403.276855 569.320435 17142.384766 569.404785 9845.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016357915 PEPMASS=522.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCN)[C@]12C INCHI=InChI=1S/C29H51N3O5/c1-17(5-8-25(35)32-16-26(36)37)20-6-7-21-27-22(15-24(29(20,21)3)31-12-4-11-30)28(2)10-9-19(33)13-18(28)14-23(27)34/h17-24,27,31,33-34H,4-16,30H2,1-3H3,(H,32,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1 INCHIAUX=BRSFDJUOGMDMAI-UUSHTSNRSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357915 SCANS=487 55.054741 2621.441406 56.041901 2576.080078 58.043179 11796.279297 58.065899 4993.977539 58.29174 2508.815918 59.061119 7218.803711 67.054832 5521.868164 68.942421 2956.130127 74.289574 2627.870117 75.092323 176699.109375 76.03994 37247.691406 81.070343 9367.124023 85.065399 4740.573242 89.320198 2684.662354 91.054604 5464.013672 92.552567 22874.128906 93.070251 10743.577148 95.085907 13607.641602 105.070084 20961.654297 107.085739 19139.058594 109.101486 15143.407227 112.075607 4479.03125 117.07016 5362.764648 119.085503 19794.560547 121.101089 10077.361328 123.080849 3775.796143 123.116608 6198.996094 129.069717 5720.340332 131.085419 21041.636719 133.101288 14667.973633 135.116562 5050.338379 137.095703 5737.380859 137.769455 2845.329102 143.085464 21208.414062 145.101089 28473.798828 147.11673 21688.25 149.132126 5058.567383 151.111649 3542.992188 152.070511 4675.099121 155.085403 5614.01416 156.092758 4341.843262 157.10083 23539.169922 158.081009 50200.820312 159.116745 29690.740234 161.132416 15179.956055 163.111755 3859.489746 169.100952 8535.498047 171.11618 21421.003906 173.132309 9864.436523 175.111954 8133.232422 175.148499 3290.391846 179.869125 2915.731201 183.11676 14319.196289 184.097092 3732.08252 185.132248 18433.335938 187.112015 10420.477539 187.147675 10277.625 189.127136 6697.333984 189.163483 3391.587646 195.11676 3718.222412 197.132446 15477.412109 197.680222 3235.089355 199.147766 48271.667969 201.163498 6846.080566 209.132828 17631.339844 209.363922 3153.981934 211.148102 10973.049805 213.128479 4601.065918 213.163406 35109.390625 215.179489 4764.542969 223.147964 10688.499023 225.163254 15493.263672 227.143051 13743.904297 227.178726 20167.789062 229.15889 8947.013672 237.165009 3922.677002 239.179001 12372.010742 241.158646 8159.778809 241.19519 11625.546875 243.174606 12590.957031 253.195053 4264.628906 255.174637 4582.514648 263.17865 4138.369629 267.171692 3694.52124 274.352264 3599.088867 277.193878 3921.735352 293.225281 3956.051025 295.206268 7301.001465 295.240112 5864.790527 304.191254 4147.609863 309.256744 7302.496582 316.187286 3474.702881 318.2052 5853.003906 319.240997 32850.15625 333.221649 5606.649414 337.252045 82786.640625 412.228394 7105.677246 412.283722 151204.21875 426.264008 6429.484863 427.294373 6002.487793 430.294769 16961.34375 486.367157 24773.662109 504.311035 6234.413574 504.378845 51483.894531 522.390381 211268.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016357916 PEPMASS=583.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N[C@@H](CCS)C(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7S/c1-16(4-7-25(35)31-15-26(36)37)19-5-6-20-27-21(29(2)10-8-18(33)12-17(29)13-23(27)34)14-24(30(19,20)3)32-22(9-11-40)28(38)39/h16-24,27,32-34,40H,4-15H2,1-3H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17+,18-,19-,20+,21+,22+,23-,24?,27+,29+,30-/m1/s1 INCHIAUX=PGBGHDLKKGUDSR-YFBFNMTGSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357916 SCANS=488 55.75042 2590.695312 56.956631 2638.07666 65.666039 2923.875977 76.039726 12235.341797 76.889458 2517.303711 79.911873 2740.129395 81.070343 4614.957031 90.037491 8560.260742 91.054771 3091.969971 92.547707 6845.69043 92.553864 16017.829102 93.070198 4976.031738 93.967644 3014.473633 95.085678 5431.251465 105.069901 5944.17041 107.085533 7535.583008 109.076523 4928.032227 109.101128 4586.255371 119.08548 6756.359863 121.1008 4584.734863 123.116127 3675.646484 131.085403 6567.342285 133.100983 7306.993652 135.116287 5693.901855 136.042435 17421.126953 140.799088 2977.372314 143.085281 8072.606445 145.100784 9044.761719 147.116547 8951.899414 155.083694 4294.369629 157.10083 12047.25293 158.080475 12695.097656 159.116348 9681.137695 161.132187 8406.603516 169.102295 3927.958984 171.116364 7077.955566 173.131485 4410.924316 175.14743 5729.799316 183.116623 5375.908691 185.131668 8668.594727 197.131699 3478.509277 199.14772 17699.607422 201.162308 4709.709961 203.720001 3156.995605 209.131821 28208.277344 210.706131 2713.486328 211.147293 8332.994141 213.162827 10556.323242 223.147522 3732.28125 225.164352 4977.291504 227.143311 19118.158203 227.178345 10328.136719 237.164398 5420.035156 243.171936 5636.17627 255.175125 4215.631836 293.225403 5967.365723 295.238708 3723.524414 303.019531 3088.445312 319.241669 24845.931641 337.251465 50674.476562 412.284607 51396.398438 547.314026 9532.322266 565.325317 8603.076172 566.565552 3991.006592 583.327087 14759.452148 END IONS BEGIN IONS TITLE=CCMSLIB00016357917 PEPMASS=480.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NN)[C@]12C INCHI=InChI=1S/C26H45N3O5/c1-14(4-7-22(32)28-13-23(33)34)17-5-6-18-24-19(12-21(29-27)26(17,18)3)25(2)9-8-16(30)10-15(25)11-20(24)31/h14-21,24,29-31H,4-13,27H2,1-3H3,(H,28,32)(H,33,34)/t14-,15+,16-,17-,18+,19+,20-,21?,24+,25+,26-/m1/s1 INCHIAUX=FDBWFFGLUHIJKD-BMWLCVBKSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357917 SCANS=489 51.36974 6973.549805 53.37093 29501.685547 55.054691 13760.893555 67.054337 19922.205078 68.164436 6012.130371 69.070236 8422.651367 71.08036 5784.007812 72.154297 5295.973145 76.039932 189807.53125 76.044006 8581.894531 76.856041 6260.757324 77.963211 5506.688477 79.05423 27296.269531 80.223053 5642.398926 81.070488 54278.121094 83.049423 6180.348633 83.085609 13613.334961 84.400711 6027.111328 85.064659 26325.484375 86.975929 6482.36377 91.054764 40592.945312 92.549187 25328.705078 93.070312 67882.382812 95.048927 10490.959961 95.085953 66971.820312 105.07019 93932.1875 107.085808 102881.40625 109.064232 9970.759766 109.10144 74454.765625 111.079872 7491.38623 112.075218 13400.793945 117.069382 28740.742188 119.085602 111346.726562 121.10125 83932.078125 123.079674 29314.693359 123.116341 26304.375 125.09568 19523.509766 129.069397 27304.595703 131.085556 105233.6875 133.101059 103416.867188 135.08017 9878.270508 135.116608 39341.261719 136.138687 6196.441895 137.095139 20815.041016 138.090637 13056.193359 141.069427 8427.506836 143.085464 101257.875 144.092163 9641.736328 145.09053 10036.31543 145.100922 136743.828125 145.111267 4972.280762 147.080048 7612.442383 147.105637 7092.958008 147.116592 106629.0625 149.095337 21928.271484 149.131714 27505.791016 151.110397 21397.978516 152.106125 11342.59375 155.085388 49452.875 156.064438 11620.572266 156.092636 6683.773926 157.1008 160774.59375 158.080917 252305.640625 159.116531 177840.640625 161.132263 73301.648438 163.111679 36677.070312 163.147461 10123.810547 167.08432 16234.012695 169.100739 79009.171875 171.102539 9203.421875 171.116348 111548.125 172.096436 15184.292969 173.094315 12215.647461 173.132141 58140.242188 175.111023 26534.535156 175.147354 24913.423828 177.126801 28533.113281 181.100647 22041.738281 183.116486 93386.890625 184.096497 13971.699219 184.123215 10549.901367 185.0952 22364.691406 185.132278 124472.1875 187.111816 51430.929688 187.148178 54576.710938 189.126465 25301.230469 189.162933 14323.59375 191.142487 10375.869141 194.108704 19223.544922 195.116898 38353.191406 196.123505 17518.628906 197.132416 69348.625 198.111099 13698.605469 199.147827 236854.421875 199.166473 10737.319336 201.126053 10698.414062 201.163513 45746.890625 202.703949 6920.862793 203.142059 11673.198242 203.179535 8477.374023 207.11647 17651.466797 209.13208 241144.71875 209.150681 6243.237793 211.147873 127049.195312 212.128342 15240.495117 213.127319 18936.701172 213.163406 201430.109375 215.142792 9876.633789 215.178787 40245.71875 221.131516 15876.114258 223.147903 66147.054688 224.126053 11588.535156 225.163361 99135.640625 226.143295 8710.933594 227.142639 162601.046875 227.178131 104889.765625 229.158539 51790.359375 231.173782 18370.578125 235.147949 13148.606445 237.163559 46312.464844 238.143311 11710.249023 239.179337 71650.0625 241.158905 42940.960938 241.194763 86822.601562 243.17366 49608.542969 249.162949 21474.638672 251.178421 21152.890625 253.158722 8699.09082 253.194168 32754.279297 254.20253 12315.791016 255.172775 21791.832031 263.178802 38036.042969 265.194092 24702.201172 277.194214 25319.640625 279.209534 13306.418945 281.188477 13229.414062 281.224762 7785.379883 283.203552 13078.188477 293.225494 39663.347656 295.205444 26014.029297 295.241608 55753.984375 304.189697 11441.696289 309.223328 11337.349609 309.256714 35586.804688 310.249725 6889.101074 316.188721 8648.144531 317.225433 9251.990234 318.205811 34259.742188 319.24115 299954.375 333.221252 18221.666016 334.249664 10227.455078 335.237 7111.858398 337.251678 600277.4375 351.231171 15889.952148 352.26297 19410.568359 355.261627 16110.007812 358.23526 11145.616211 369.288177 10214.869141 370.233673 10272.704102 394.272491 15282.241211 412.283844 1084490.75 427.293854 42280.496094 430.295349 85927.148438 436.116943 7061.410156 444.321259 643473.625 462.331787 186359.484375 462.397339 8733.688477 480.342438 466510.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016357918 PEPMASS=480.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NN)[C@]12C INCHI=InChI=1S/C26H45N3O5/c1-14(4-7-22(32)28-13-23(33)34)17-5-6-18-24-19(12-21(29-27)26(17,18)3)25(2)9-8-16(30)10-15(25)11-20(24)31/h14-21,24,29-31H,4-13,27H2,1-3H3,(H,28,32)(H,33,34)/t14-,15+,16-,17-,18+,19+,20-,21?,24+,25+,26-/m1/s1 INCHIAUX=FDBWFFGLUHIJKD-BMWLCVBKSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357918 SCANS=490 51.369911 20431.958984 52.02533 8166.237793 53.371201 53159.144531 53.606041 8100.135742 55.054859 18044.833984 55.386829 8827.769531 57.284801 9473.728516 64.204689 8433.845703 67.054573 14077.696289 76.039772 119993.960938 79.05471 22528.005859 80.107567 9751.341797 81.070259 38285.960938 85.0653 19853.951172 91.054314 28628.357422 92.54808 19139.134766 92.55439 44959.566406 93.070183 47607.085938 95.086067 55060.019531 105.070251 58249.636719 107.085709 72063.710938 109.101784 50750.714844 111.277992 11523.158203 117.069893 19217.310547 119.085419 79508.679688 121.101219 37513.660156 122.468964 13602.918945 123.080353 20866.609375 123.11705 19891.886719 129.069641 16488.966797 131.085876 62964.082031 133.101059 67109.71875 135.116592 29369.126953 143.085556 63345.628906 145.100967 102849.007812 147.116592 86455.671875 149.096024 20098.160156 155.085419 37883.648438 157.100967 122280.835938 158.080887 114252.546875 159.116516 124331.898438 161.096481 10772.224609 161.132095 42020.847656 166.120926 10920.077148 169.100388 70136.867188 170.108643 13568.530273 171.116119 83947.453125 173.131882 49207.03125 175.112198 23030.460938 175.1474 19939.867188 177.126755 16188.777344 179.085144 16805.269531 181.100891 32528.707031 183.116302 78676.5625 185.132507 77744.703125 187.111755 12048.395508 187.147644 31347.742188 189.127121 30412.070312 194.840546 10970.467773 195.116394 22925.615234 196.12381 14757.670898 197.132324 47202.476562 198.112564 12829.517578 199.147781 123848.273438 199.164398 14033.969727 201.163559 35176.304688 203.143021 16784.851562 207.118195 12496.466797 208.125427 12596.262695 209.132019 194557.984375 211.147781 88248.125 213.127716 14730.257812 213.163406 127356.03125 221.132751 15475.567383 223.14769 39973.664062 225.16304 64618.847656 227.1427 126150.546875 227.178238 65914.640625 229.157898 28109.591797 235.147797 32413.697266 237.16362 47501.476562 239.179016 40730.90625 241.158493 33140.195312 241.19458 36422.671875 243.173874 29283.955078 247.985016 11284.756836 249.1633 20545.404297 251.178955 18378.421875 253.156433 11387.842773 255.174103 21225.988281 263.180237 30069.943359 277.194031 22531.152344 291.525238 11592.955078 293.225586 23080.607422 295.205627 29429.519531 309.256805 14834.113281 317.225983 30384.003906 319.241028 148670.546875 335.235107 28889.953125 337.252228 214142.109375 351.232483 15317.448242 351.317566 10400.610352 352.26297 11166.020508 369.244324 11109.731445 369.28952 21460.726562 387.299957 45581.289062 405.31189 59600.074219 412.283783 224010.5 427.295288 117339.5625 444.321442 951189.5 462.33197 465208.125 462.397827 22416.197266 480.342377 983405.125 481.334015 13184.295898 END IONS BEGIN IONS TITLE=CCMSLIB00016357919 PEPMASS=573.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N(C)CCc3c[nH]cn3)[C@]12C INCHI=InChI=1S/C32H52N4O5/c1-19(5-8-28(39)34-17-29(40)41)23-6-7-24-30-25(31(2)11-9-22(37)13-20(31)14-26(30)38)15-27(32(23,24)3)36(4)12-10-21-16-33-18-35-21/h16,18-20,22-27,30,37-38H,5-15,17H2,1-4H3,(H,33,35)(H,34,39)(H,40,41)/t19-,20+,22-,23-,24+,25+,26-,27?,30+,31+,32-/m1/s1 INCHIAUX=NCDDIELATANTPO-YFKQLIOPSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357919 SCANS=491 63.707829 4398.421875 63.710892 7082.066406 74.631462 2644.685303 76.039864 6045.228027 77.846336 2698.000977 87.352829 2502.42749 92.548027 4780.106445 92.554123 9015.634766 95.318733 2567.361328 97.076317 9080.479492 97.442848 3531.011475 105.070038 5049.579102 109.069237 6182.78418 109.076218 70917.648438 126.102531 91683.515625 126.109612 2320.202881 143.086609 4505.355469 145.10112 3393.61792 147.116882 2933.8479 305.81604 3080.124268 489.270782 3270.760254 537.3797 4906.336426 555.396973 14061.505859 573.400208 139733.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016357920 PEPMASS=617.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N[C@@H](Cc3cncn3C)C(=O)O)[C@]12C INCHI=InChI=1S/C33H52N4O7/c1-18(5-8-28(40)35-16-29(41)42)22-6-7-23-30-24(32(2)10-9-21(38)11-19(32)12-26(30)39)14-27(33(22,23)3)36-25(31(43)44)13-20-15-34-17-37(20)4/h15,17-19,21-27,30,36,38-39H,5-14,16H2,1-4H3,(H,35,40)(H,41,42)(H,43,44)/t18-,19+,21-,22-,23+,24+,25+,26-,27?,30+,32+,33-/m1/s1 INCHIAUX=JVSOKJIJBVWAGT-YUIYMOAXSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357920 SCANS=492 59.506561 2384.305664 76.039871 4370.535156 92.548561 8575.448242 92.554657 5486.621094 96.068481 10119.561523 96.880569 2843.102539 97.076172 13788.952148 105.069717 4503.887207 109.076317 19799.125 124.086578 3062.76001 126.102493 14827.610352 131.085129 3722.425293 154.87532 2714.190186 158.081223 3668.691895 170.092056 173792.296875 170.103561 2941.932129 179.462173 3195.526123 239.669693 3268.252441 319.239502 3930.208984 337.251434 3860.616455 412.281586 11805.635742 489.246735 3927.399902 560.856445 3534.630371 617.389893 22213.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016357921 PEPMASS=539.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C INCHI=InChI=1S/C29H50N2O5S/c1-17(5-8-25(34)31-16-26(35)36)20-6-7-21-27-22(15-24(29(20,21)3)30-11-12-37-4)28(2)10-9-19(32)13-18(28)14-23(27)33/h17-24,27,30,32-33H,5-16H2,1-4H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1 INCHIAUX=WZWTWVLHUAPAMW-UUSHTSNRSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357921 SCANS=493 50.599339 2094.243652 59.014301 2305.910645 74.096939 4829.119629 75.026939 17713.878906 78.796432 2517.965332 89.107689 5975.226074 90.110809 3383.124756 92.551826 13194.220703 119.085068 3208.499756 142.820435 2863.692139 145.101028 3718.795654 157.101166 3906.253906 158.079453 3409.380127 171.117004 2868.375244 185.132233 2979.475098 187.110809 2616.578125 213.163666 4324.624512 222.017014 2954.576172 255.783386 3472.512939 387.032074 3533.385498 412.283783 4252.181641 448.856293 3317.437988 509.340363 4901.104492 521.339661 4209.366699 539.336914 33933.785156 539.410461 30933.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016357922 PEPMASS=523.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCO)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-17(5-8-25(35)31-16-26(36)37)20-6-7-21-27-22(15-24(29(20,21)3)30-11-4-12-32)28(2)10-9-19(33)13-18(28)14-23(27)34/h17-24,27,30,32-34H,4-16H2,1-3H3,(H,31,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,24?,27+,28+,29-/m1/s1 INCHIAUX=JHTRXWDIJPOEFF-UUSHTSNRSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357922 SCANS=494 55.242432 2327.229248 55.55011 2299.14624 67.05481 3970.321777 67.942543 2305.67334 76.039978 5637.397949 76.076302 4385.663574 79.054619 3377.328613 81.070213 10432.826172 82.073547 3062.888916 84.712936 3160.546143 86.09729 2590.281982 87.735474 3021.916504 92.550339 17168.865234 93.070068 9478.225586 93.075546 2838.710205 94.073097 4630.013672 95.085709 10408.432617 104.070953 3593.40625 105.070099 8442.859375 106.07312 3629.892334 107.085663 12759.050781 109.10154 6668.650879 110.104767 3372.173096 112.074944 2951.04248 112.894447 3134.679688 114.05484 3466.371826 119.085091 11980.800781 120.088409 5491.231445 121.10096 6256.145508 131.085556 6869.339355 132.10144 6560.944824 133.101456 14785.007812 134.104141 6892.54541 135.116486 11414.322266 140.050903 2950.106445 143.085587 4803.037109 145.101578 6671.810059 147.11644 10009.674805 148.119812 6051.553711 149.131683 5230.498535 150.1353 3357.747314 151.137329 2762.679443 157.100906 7340.786621 158.081207 4755.362305 158.103867 2785.688965 159.115967 9630.789062 160.120361 6341.88623 161.131851 9859.950195 162.135605 7053.04834 162.612961 3491.544189 168.082733 17043.306641 169.086121 5180.98584 171.116638 4036.994873 172.120483 2959.358398 173.132523 4036.685547 175.147751 3073.106201 178.526581 2771.319336 178.639786 2553.766357 182.097809 3074.745361 185.13266 4025.407959 186.135056 4148.719727 187.148163 3588.246826 199.147614 7658.766113 200.150818 3599.34375 201.163742 5925.39502 202.166748 4111.765625 209.132568 7581.54834 210.136078 4206.293457 211.147476 3879.836914 213.163315 6448.317871 214.166885 5810.346191 216.182175 4013.738281 227.142838 4009.601318 228.181381 4011.165283 237.163239 3679.566162 239.176117 3837.622559 240.181961 3322.864746 299.25412 3354.36792 308.360718 3740.914062 320.246246 7595.453613 322.254333 4671.772949 335.235352 8905.376953 337.25177 5887.290527 338.255371 12642.189453 340.262512 7322.294922 410.265808 3981.257324 412.283081 6799.166504 413.287445 31620.714844 414.292725 4193.928711 415.292603 13678.617188 422.284149 4878.111816 423.23114 5357.506348 423.288513 97285.5625 425.304016 40465.527344 431.297302 12371.631836 441.300323 25250.785156 443.307922 14702.797852 452.313324 4676.960938 461.322632 10448.12207 497.743408 3281.094727 523.357727 4680.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016357923 PEPMASS=536.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCCN)[C@]12C INCHI=InChI=1S/C30H53N3O5/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(16-25(30(21,22)3)32-13-5-4-12-31)29(2)11-10-20(34)14-19(29)15-24(28)35/h18-25,28,32,34-35H,4-17,31H2,1-3H3,(H,33,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,25?,28+,29+,30-/m1/s1 INCHIAUX=YAYPIWVPTQNXRS-NFUYAAKCSA-N PUBMED=12-oxo-glyco_CA_P8_C5_batch5.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357923 SCANS=495 50.876911 9643.702148 55.054901 29138.658203 57.070679 21266.091797 59.600441 57155.21875 64.292526 8538.995117 67.054733 9913.485352 69.070587 14427.408203 72.081223 45455.355469 76.036011 13892.5625 76.039963 188703.15625 77.574097 11041.796875 79.054703 29814.498047 81.070312 46763.414062 85.0653 23390.771484 85.470497 8843.033203 86.827606 10366.433594 89.107826 1333410.125 89.112503 16005.008789 91.054512 50210.621094 92.550659 66089.898438 93.070107 59465.9375 95.085838 80369.023438 105.070084 89345.195312 107.085747 95336.65625 109.101692 70610.1875 112.075996 31042.722656 117.070213 32975.125 119.085648 99233.5 121.101067 63836.382812 123.080147 24550.546875 125.09581 20145.537109 126.091797 10432.6875 129.070145 34102.46875 129.341339 11779.69043 131.085449 100575.640625 133.101212 79724.835938 135.116867 29203.759766 137.09552 15156.368164 138.090759 14513.393555 138.418228 10570.894531 141.069611 14187.963867 143.08577 90224.65625 144.09314 12011.082031 145.100922 138281.546875 147.116638 92553.609375 149.095886 11993.918945 149.131866 13870.455078 151.111618 15729.74707 155.085815 23939.962891 157.101059 136265.921875 158.080963 266726.46875 159.116592 153549.1875 161.132248 64178.34375 163.111267 33152.585938 169.101364 58278.0 171.116501 98745.28125 171.769775 10440.200195 172.09639 14829.1875 173.131653 67858.40625 175.111282 23031.023438 175.148666 28179.738281 177.127502 10817.838867 181.101105 24589.070312 183.116531 64139.578125 184.098267 16337.428711 185.132324 104930.726562 187.111313 63395.183594 187.147888 66384.976562 189.127075 20056.599609 195.116653 26353.294922 196.123962 10268.62207 197.132187 56096.53125 198.112427 15253.845703 199.147842 235891.9375 201.163818 35236.472656 203.143433 15810.645508 207.117264 10870.827148 209.131775 64210.234375 211.147766 62141.109375 212.128815 14771.456055 213.128601 15890.688477 213.163483 160534.890625 215.144318 18456.189453 215.178467 33081.234375 223.147995 42828.515625 225.162872 67949.953125 227.14386 51698.675781 227.178665 95627.539062 229.157791 43053.46875 231.174637 13278.884766 237.163834 36085.992188 239.179382 50261.683594 241.157776 23163.294922 241.194748 82387.304688 243.173599 51926.972656 253.194153 22632.542969 255.17424 28482.423828 263.178436 23804.777344 265.194824 14328.972656 277.196869 11621.661133 293.225433 28124.169922 295.207428 19573.019531 295.241699 36212.578125 304.189941 17995.732422 309.221893 18436.943359 309.259125 31195.800781 318.205048 17241.830078 319.241394 173652.484375 337.25174 389072.625 355.262146 20074.964844 385.694519 11112.737305 412.284119 728504.9375 430.293579 56232.660156 527.988586 11267.458008 536.405029 1082935.875 537.414246 13598.510742 552.138 13663.668945 END IONS BEGIN IONS TITLE=CCMSLIB00016357924 PEPMASS=551.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1 INCHIAUX=QPHIMGLJTIFPEC-UIGWRXCTSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357924 SCANS=496 52.050991 3328.360107 56.050369 27449.078125 57.260502 6273.840332 59.259041 3501.101074 59.26157 6357.153809 61.263031 25323.720703 67.054703 13610.837891 69.070129 5245.269043 72.044998 6696.027344 74.060654 64155.003906 76.039963 41692.347656 76.051079 6314.066406 79.054619 16743.65625 81.070427 36530.09375 83.086273 6232.167969 85.065208 5696.456543 91.054466 15440.375977 92.551193 25130.988281 93.070084 39133.925781 95.085876 52373.480469 102.055222 152966.703125 102.060883 2227.608643 102.062233 4408.839355 104.071243 3994.80957 105.070107 71805.0625 107.08577 53273.597656 109.064949 4096.546875 109.101372 42078.453125 112.076157 5665.010742 118.049896 21157.802734 119.085548 57022.988281 120.065529 206920.921875 121.065224 5301.398926 121.101044 58292.808594 123.080612 5382.304199 123.116867 10402.765625 125.095993 4583.32666 131.085281 29917.126953 133.100998 85418.664062 135.080322 4316.250977 135.116623 72436.1875 137.095901 8394.831055 142.086304 5322.129395 143.08551 12494.774414 144.080414 15324.436523 145.100906 45815.863281 147.079803 3933.169922 147.116394 76431.085938 149.09552 6520.688965 149.132263 43228.28125 154.116486 3617.050537 155.084869 4890.643555 156.064896 10355.976562 157.100723 22251.21875 158.080811 54043.890625 159.116669 48106.105469 160.038345 4678.50293 160.071442 50266.253906 161.095139 5352.922852 161.13205 55057.628906 163.111481 32947.613281 163.147827 25455.171875 164.117599 10780.074219 168.013763 3821.223389 169.100891 10845.05957 171.116669 25586.640625 171.603989 3947.639404 172.125244 4056.946533 173.132401 31245.509766 174.054459 12699.224609 174.091049 12885.530273 175.111572 23985.453125 175.147903 48630.480469 177.098053 14241.380859 177.126923 70189.945312 177.163437 5667.581055 183.116058 16206.591797 184.097885 4348.538086 185.13176 18833.544922 187.148209 29029.525391 189.112183 4541.080566 189.12709 23236.222656 189.163284 32646.648438 191.143051 12515.288086 195.116531 9915.155273 197.131927 13358.429688 199.148026 21878.96875 201.163239 39917.765625 203.142899 7654.340332 203.177368 7632.804688 209.131882 12000.317383 211.147827 18680.294922 212.128128 7649.498047 213.16304 17890.240234 215.14357 4562.355957 215.178345 21670.349609 217.159012 10381.501953 223.147217 3868.976074 225.163712 14346.150391 226.144119 5084.774902 227.143524 6757.008301 227.178436 23158.832031 229.15889 10844.435547 229.193405 5473.787109 231.174667 8840.966797 237.162521 4099.632324 238.142822 17114.5625 239.179794 16965.751953 241.194687 16834.417969 243.17363 6646.541016 243.210281 4590.924805 251.180511 5115.364746 252.157074 17073.677734 253.195389 9118.522461 255.175125 6071.22998 255.212341 5539.706055 257.188843 7685.518066 264.159607 9497.856445 265.195068 5381.939453 283.204926 5789.154785 304.191254 5521.924316 306.086456 8338.859375 314.524872 5075.489746 321.256805 20831.523438 323.274445 6509.557617 331.489929 3642.201904 332.221588 4744.76123 339.266602 30967.439453 347.273773 20816.96875 365.246735 3756.245361 365.283813 31970.486328 412.164581 37168.390625 414.29837 28322.857422 430.140808 18748.464844 438.006592 3938.311035 440.316803 47911.457031 458.325134 4916.414062 515.346985 105790.226562 533.357178 175053.421875 551.368958 534909.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357925 PEPMASS=551.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1 INCHIAUX=QPHIMGLJTIFPEC-UIGWRXCTSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357925 SCANS=497 61.264481 6409.161621 63.438721 3653.810547 67.054764 7307.705078 68.049927 9329.061523 76.039803 5264.298828 77.614319 3692.744385 78.053558 3510.558105 78.565971 3768.247314 79.054611 8109.413086 81.070602 22930.71875 83.085793 8602.104492 84.044731 5364.626953 85.065392 5309.562012 87.05555 11753.755859 91.031532 3908.662598 91.05455 16273.926758 92.547913 9413.795898 92.554138 13821.676758 93.070442 31827.111328 95.049309 3794.932861 95.085991 32150.527344 96.030769 4237.06543 104.070862 203742.953125 104.077797 10046.770508 105.063843 6959.807617 105.070107 76710.382812 107.085701 42216.683594 109.101173 17215.185547 111.080643 7343.342773 112.039352 22107.591797 112.075798 31090.863281 114.055122 98405.234375 115.050163 24099.011719 117.069939 16716.279297 119.085617 37323.804688 121.10125 29061.667969 123.080406 16788.060547 123.116783 6216.211426 125.096046 14182.701172 129.069626 8289.1875 130.06517 6544.834961 131.085388 35751.679688 132.080582 15102.269531 133.101318 32187.910156 135.11673 22927.558594 140.070267 5733.750488 142.077225 6099.767578 143.074158 7042.835938 143.085114 40301.445312 144.080322 15603.481445 145.101044 52018.320312 147.116898 34823.660156 148.342606 4450.318359 149.096619 4686.315918 149.132187 9938.882812 151.111115 6685.241211 152.106674 7083.333496 155.084885 19674.992188 156.093109 7560.953613 157.100922 50273.417969 159.067596 12130.347656 159.116684 55133.636719 160.075424 253687.875 160.086624 4837.01123 161.091766 148022.421875 161.102509 3452.894043 161.132248 25405.314453 163.111801 5321.323242 166.121887 4818.623047 167.084534 6730.353027 169.100922 32046.484375 171.091232 4642.477051 171.116425 40819.433594 173.070328 12239.458008 173.132126 27192.40625 174.091446 28952.185547 175.111389 11039.711914 175.1474 15139.005859 177.126724 5822.775879 181.100555 18239.158203 182.108887 4556.233887 183.116592 36922.738281 185.117188 7705.129395 185.132202 57939.054688 187.14801 19176.203125 189.12735 7356.588867 193.10173 7315.504883 194.108185 6029.507812 195.116104 15259.389648 197.132477 25799.900391 198.140717 5182.754883 199.148102 54693.519531 201.162735 24951.552734 207.115646 6629.178223 209.132172 89740.335938 211.147812 71353.054688 213.163437 68625.773438 215.180115 5829.814941 223.147354 31755.816406 225.163315 44552.46875 227.142639 51780.785156 227.177902 23701.746094 229.158112 27547.310547 231.175674 5320.138184 235.147385 7907.815918 237.162582 34041.335938 239.179108 23942.023438 241.157867 11755.735352 241.194809 9763.879883 243.13298 17421.414062 243.174164 15485.05957 249.163712 17796.576172 251.178268 18346.546875 253.156052 4704.131348 253.194489 11018.555664 254.10379 7750.151855 255.110687 9517.014648 255.173584 23303.765625 255.211166 5311.283691 257.103424 5746.988281 263.179169 20296.828125 265.19458 15721.763672 269.189453 5786.175293 277.19397 14900.320312 281.188629 8487.553711 281.225555 8168.143555 283.206055 4227.01416 283.24054 16033.029297 291.210358 6249.874023 293.225494 108417.648438 295.204651 45792.523438 295.241119 78949.515625 301.252472 5914.803711 309.257507 17502.140625 311.236816 25158.876953 313.251984 5686.458984 317.225586 9341.458984 319.241241 194160.375 321.25824 4897.875977 335.236084 20706.707031 337.251801 340181.03125 346.16452 8319.214844 348.266052 5674.496582 350.283875 9258.162109 355.262848 23056.423828 360.179901 25079.980469 366.235596 8579.494141 366.278534 103279.40625 384.290161 6806.834961 386.304291 51925.179688 394.273346 381819.84375 404.315552 35377.625 412.283752 123325.1875 430.294922 6468.979492 479.326599 7074.677246 497.338928 29289.6875 519.248535 7844.757324 551.273254 25065.591797 551.380859 107798.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016357926 PEPMASS=551.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCCC(=O)O)[C@]12C INCHI=InChI=1S/C30H50N2O7/c1-17(6-9-25(35)32-16-27(38)39)20-7-8-21-28-22(15-24(30(20,21)3)31-12-4-5-26(36)37)29(2)11-10-19(33)13-18(29)14-23(28)34/h17-24,28,31,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t17-,18+,19-,20-,21+,22+,23-,24?,28+,29+,30-/m1/s1 INCHIAUX=QPHIMGLJTIFPEC-UIGWRXCTSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357926 SCANS=498 50.517849 2414.179443 54.8069 3002.205078 56.050152 5681.751953 61.2603 3038.228271 61.263119 9702.920898 66.390808 2729.265137 67.05497 6272.980957 68.672867 3210.446289 72.045021 4801.740723 74.060501 13487.209961 76.039864 24036.826172 76.05085 4560.518555 79.054703 8074.769531 81.07032 14274.489258 83.085876 4134.356445 85.06517 3355.887939 91.054466 9549.974609 92.551964 13530.030273 93.07019 17999.701172 95.085922 21109.392578 98.806847 3760.677002 102.055252 46441.890625 104.070358 4328.322754 105.070091 48087.910156 107.085693 22928.632812 109.064911 3242.406738 109.101173 21678.246094 115.147034 3212.941895 117.070007 4181.773438 118.050056 7481.41748 119.085571 24513.146484 119.683678 2895.173584 120.065437 38103.128906 121.064529 3515.354004 121.101242 27000.957031 123.116737 6965.579102 128.070068 3599.213379 130.06517 3921.329834 131.085434 16941.183594 133.100967 44112.9375 135.116394 27998.443359 142.086166 2991.612061 143.073578 3673.03833 143.085632 8487.367188 144.080719 19862.183594 145.10112 21124.90625 147.116562 35717.457031 149.132385 12933.225586 153.338577 3288.990479 155.084885 4380.833008 156.064987 6275.520508 157.100922 13584.806641 158.081085 28305.986328 159.116455 28702.111328 160.072205 23878.431641 161.131989 19957.962891 162.090744 3748.496582 163.111588 15365.274414 163.1474 5873.046875 169.100861 7498.423828 171.116577 11490.259766 173.071106 8373.558594 173.131943 19282.431641 174.091034 19038.283203 175.111359 9091.541016 175.147858 13672.447266 177.097946 7981.290039 177.126999 23057.382812 183.116608 6289.726074 185.13208 16966.046875 187.085754 5544.685547 187.147751 17800.675781 189.127365 8361.411133 189.163544 23565.884766 191.142853 5718.904785 193.102249 4410.740723 195.116882 5811.955078 195.273529 3905.377441 197.13295 4221.737793 199.148438 10891.990234 201.16275 18292.398438 203.143295 4615.609375 203.179489 5653.189941 209.132339 11082.893555 211.148041 10677.610352 213.163818 6004.901367 215.179138 9550.666992 217.108841 8622.442383 217.157089 4002.562012 223.147842 3345.976807 225.163315 5759.754395 226.096161 5077.725098 227.179245 12454.870117 229.158218 4437.392578 238.143463 5556.68457 239.179474 5480.021484 240.113937 11234.679688 241.194901 7792.05957 243.174591 3458.171387 253.194321 5445.467285 255.209976 4051.091797 257.190186 4706.182129 264.159302 4359.458496 265.107544 3459.05835 270.11087 5114.43457 287.675812 3047.675293 304.192566 3637.451416 321.257721 7202.069824 331.153473 5479.833008 334.164825 4545.538086 339.2677 6453.458008 347.272156 10349.617188 348.181458 5367.680664 360.18277 6350.293945 361.16394 14807.431641 365.283142 20838.291016 372.180084 5124.293457 385.182617 4130.322266 386.197815 7605.888184 440.315247 28463.101562 458.326019 3948.141602 515.347107 66491.289062 533.35907 39939.164062 551.297424 13725.967773 551.369568 203770.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357927 PEPMASS=559.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]cn3)[C@]12C INCHI=InChI=1S/C31H50N4O5/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(30(2)10-8-21(36)12-19(30)13-25(29)37)14-26(31(22,23)3)33-11-9-20-15-32-17-35-20/h15,17-19,21-26,29,33,36-37H,4-14,16H2,1-3H3,(H,32,35)(H,34,38)(H,39,40)/t18-,19+,21-,22-,23+,24+,25-,26?,29+,30+,31-/m1/s1 INCHIAUX=NOAIROZEDQEHHV-PBEJHTSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357927 SCANS=499 56.254921 2519.145752 62.153709 11722.78125 64.060608 2529.426514 74.168831 2453.718994 76.039703 4608.463867 83.060928 9282.200195 84.081047 2831.668457 91.054703 7868.129883 92.548767 7961.119629 92.554939 7516.544434 93.069908 3109.578613 95.060783 66381.398438 95.085854 4181.263672 105.070107 17432.294922 112.087067 112495.664062 114.102997 3232.408691 119.085342 3409.48877 121.100517 3057.890137 131.085251 2892.735596 133.101379 3997.905273 134.028122 3067.804688 141.310532 2708.467285 143.084625 5589.97168 144.080719 9808.793945 145.101486 4242.814941 148.952957 2630.050537 157.100861 6314.720703 159.068237 4167.597656 159.116241 5393.097656 160.075714 8191.352051 169.099945 4269.20752 171.117096 4026.029541 173.132248 2734.05127 174.091171 11982.263672 175.110886 2883.65625 183.116409 4241.674316 188.106003 4284.336914 195.119995 2892.944092 199.147293 3466.9375 209.133179 6747.091309 212.142868 5123.963379 213.163071 3437.923096 227.143173 4405.964355 253.980759 3637.653564 274.050812 3141.893066 366.214355 3310.681152 484.35614 4082.150391 519.576233 3160.425781 523.364441 11248.134766 541.374268 27789.216797 559.38446 226267.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016357928 PEPMASS=559.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]cn3)[C@]12C INCHI=InChI=1S/C31H50N4O5/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(30(2)10-8-21(36)12-19(30)13-25(29)37)14-26(31(22,23)3)33-11-9-20-15-32-17-35-20/h15,17-19,21-26,29,33,36-37H,4-14,16H2,1-3H3,(H,32,35)(H,34,38)(H,39,40)/t18-,19+,21-,22-,23+,24+,25-,26?,29+,30+,31-/m1/s1 INCHIAUX=NOAIROZEDQEHHV-PBEJHTSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357928 SCANS=500 50.218651 2585.259277 52.559589 2244.441406 52.899559 2374.611816 60.152271 2484.778809 61.49477 3217.830566 62.15374 15241.236328 62.849751 2360.417969 70.065102 2510.324951 76.039726 10837.755859 79.054947 3198.944336 81.07003 5441.992676 83.060722 8854.306641 84.081047 4274.265137 91.054543 7729.671875 92.54969 12544.636719 95.054733 6352.258301 95.060707 115266.601562 95.085739 5760.002441 105.069977 25052.296875 107.085739 5008.386719 109.100754 3449.998047 112.087097 172303.671875 114.103271 4390.507812 117.457848 2902.923584 119.085312 8004.757324 121.064346 3967.641113 121.100952 3324.532959 131.086105 3660.874756 133.101501 5619.311523 135.116272 3390.248047 143.085373 3738.343262 144.080307 8698.962891 145.101425 6122.037598 147.116547 7596.591309 155.085678 4260.750977 157.101181 5280.977539 158.0811 4842.442871 159.116623 9135.168945 160.075363 10547.720703 161.132645 5422.17334 169.101181 5311.27002 173.131378 4449.989746 174.090973 18292.203125 181.101974 3200.324463 183.117096 8546.646484 185.132004 6744.000488 197.343491 3201.977051 199.147629 8921.889648 209.133118 6288.583984 211.931793 3246.894043 213.163177 4916.146484 225.164841 3095.19458 237.164413 3686.667236 295.180359 3624.592773 337.253235 5610.339844 358.7742 3291.280273 410.153442 3276.821045 412.284271 3801.845703 468.044556 3748.335693 503.463074 3415.947998 533.343567 3613.265381 541.374756 17576.060547 559.384399 298074.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016357929 PEPMASS=579.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=DXJQYUXFZYLCMS-APNXKMSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357929 SCANS=501 54.972519 4262.967285 67.05468 9901.227539 69.070549 6716.066406 76.036034 7349.925781 76.039886 92372.0 79.05468 12195.259766 81.070442 38961.644531 83.085861 10098.77832 85.065079 14253.827148 85.711739 4243.774414 91.054527 12178.168945 92.550667 29236.074219 93.070328 30933.134766 95.085907 43335.929688 102.018913 8524.305664 102.055344 43490.523438 105.070099 43938.769531 107.085716 57589.1875 109.101379 34750.316406 112.075859 6669.375 117.070007 6973.884277 119.085518 47233.625 121.101143 45933.535156 123.116638 10018.59375 125.095848 6888.200684 129.070175 6775.785645 130.049667 19504.177734 130.334351 4664.091797 131.08551 25482.888672 133.10112 62069.222656 135.116867 48264.5625 137.095459 8468.689453 143.085098 13142.617188 145.100906 54139.570312 147.116501 61815.035156 148.060318 30821.851562 149.096069 6797.385254 149.132339 52117.09375 151.110931 9672.734375 154.974152 4771.905273 155.085419 9529.891602 156.065201 10978.398438 157.100937 25938.726562 158.068787 6297.147949 158.080978 85898.039062 159.11676 61581.714844 161.094971 9759.860352 161.132233 61246.078125 161.474838 5098.76123 163.111847 30384.904297 163.147675 22007.375 165.126984 4896.820312 169.100952 8960.841797 171.11618 19424.470703 172.096603 11066.685547 173.13237 30463.072266 175.110947 10495.037109 175.147705 73115.5625 177.126755 44120.117188 183.116379 10504.370117 185.132019 27676.824219 187.110687 5277.718262 187.147751 39985.15625 189.126831 17969.53125 189.163483 51277.699219 191.142578 12710.661133 195.116226 5595.8125 197.13208 12574.232422 199.147766 22948.945312 201.163315 124847.226562 203.142212 14427.820312 203.178909 19521.367188 211.147675 42162.523438 212.127243 13486.107422 213.16301 27134.777344 215.17894 86725.570312 217.158249 12946.966797 217.194061 7675.145996 224.125702 7531.140137 225.163147 17903.939453 226.143631 9733.31543 227.178772 20826.060547 229.158173 23121.558594 229.19426 16638.888672 231.174072 11064.280273 238.143677 34458.601562 239.178619 24795.939453 240.159027 9301.167969 241.194107 12872.183594 243.173782 9984.496094 243.211227 11012.630859 250.142303 9519.84082 252.159134 23830.712891 253.193329 6071.238281 254.201218 16063.90918 257.189636 14451.200195 264.157959 13148.557617 265.195282 10872.334961 266.174805 10996.828125 278.1745 11748.271484 279.209686 7067.301758 283.203705 5501.968262 292.189514 10547.006836 295.243103 6118.595703 297.256927 10138.119141 304.189667 11561.526367 318.206573 7548.533691 321.221466 10448.162109 321.257233 131353.015625 332.220886 19983.925781 339.2258 7713.342773 339.267578 194688.296875 396.287079 9533.345703 414.299316 444465.28125 414.343506 3852.258789 537.658997 5251.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016357930 PEPMASS=579.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=DXJQYUXFZYLCMS-APNXKMSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357930 SCANS=502 54.27216 2282.350342 57.914181 2531.218506 61.69997 2389.824463 67.055519 2486.679199 76.039818 12475.910156 79.119926 3049.075684 81.070282 4062.15332 84.081169 2698.689453 85.065231 5443.437012 91.054871 4001.718262 92.552788 15285.951172 93.070137 3647.218018 93.203728 2483.767578 95.162903 2648.725342 102.054893 5040.945801 105.070129 42964.796875 107.085564 10803.21875 109.101334 3539.12207 119.086067 4247.819336 121.101128 6115.095215 122.096443 32289.035156 130.085861 10797.363281 131.085693 4795.311035 133.101074 9983.347656 135.116608 11525.40918 144.080368 4392.813477 145.101379 4451.262207 147.116547 10314.519531 149.13147 9070.657227 153.008774 3527.590576 157.101257 3892.969971 158.080902 12383.382812 159.116501 5772.038574 161.132065 7105.981934 174.090378 7449.025879 175.147766 9029.890625 177.126755 4604.468262 185.132355 3096.119385 187.146957 4015.700439 189.163498 5903.21582 201.127274 3537.609619 201.163742 11977.923828 211.147232 4467.222656 213.163406 4949.439941 215.179276 9017.458984 225.163712 4325.218262 227.177536 3156.145508 252.157959 3433.487061 321.255768 15958.43457 339.267944 21402.980469 414.299805 30401.941406 440.315887 7183.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016357931 PEPMASS=601.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=DXJQYUXFZYLCMS-APNXKMSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357931 SCANS=503 50.476631 8376.669922 63.291882 2341.977051 65.052696 2660.84668 66.815643 2956.054199 89.203697 2552.823975 92.552116 21338.595703 98.021492 3645.830322 105.069763 6982.665527 128.30336 2937.238281 144.080505 3787.499756 159.219131 3561.319092 170.042053 62578.316406 174.091049 3507.725586 211.488892 3016.044922 279.792755 3117.093506 313.34256 3293.571045 362.579926 3234.226318 454.291687 183607.515625 454.342224 3157.526855 454.356995 5829.509277 455.286591 4130.510254 524.771118 3228.958984 601.346191 71544.703125 624.334656 3374.218506 END IONS BEGIN IONS TITLE=CCMSLIB00016357932 PEPMASS=596.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(N3CC(O)CC3C(=O)O)[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-16(4-7-26(37)32-14-27(38)39)20-5-6-21-28-22(30(2)9-8-18(34)10-17(30)11-24(28)36)13-25(31(20,21)3)33-15-19(35)12-23(33)29(40)41/h16-25,28,34-36H,4-15H2,1-3H3,(H,32,37)(H,38,39)(H,40,41)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=DXJQYUXFZYLCMS-APNXKMSMSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357932 SCANS=504 61.9263 2639.567139 76.039886 4848.146973 81.070213 4484.387207 82.27121 3079.438477 92.552612 13900.40625 93.070122 3698.133301 95.086143 4417.628906 102.054947 5181.186523 105.069847 6421.131836 107.085747 6705.991699 108.847778 2895.176025 109.1008 3894.440674 119.085648 5761.154785 121.10144 5804.025391 130.049469 3089.167725 133.009079 2951.587158 133.100998 8386.713867 135.11647 6750.679199 143.085922 3222.020752 144.080383 3990.375977 147.115829 6097.039062 148.060165 3208.907959 149.132462 7954.683594 158.080566 7549.134766 159.116226 5105.831055 161.132187 8712.126953 163.11145 3836.487549 173.13179 5502.208496 175.147903 6076.849609 185.131668 4704.285156 201.163223 15012.388672 215.17952 10622.706055 238.144302 4299.70166 297.257629 3508.38623 321.256653 14382.875977 339.267517 18349.347656 378.617371 3207.404297 414.299469 46397.972656 440.277039 4308.640137 500.802368 3432.070557 515.313538 4341.150879 543.336731 5080.800293 553.083862 3832.005615 561.352844 8404.168945 598.877258 3580.515381 END IONS BEGIN IONS TITLE=CCMSLIB00016357933 PEPMASS=569.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1 INCHIAUX=AJICVXQVCKSIEN-BEJXAGNESA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357933 SCANS=505 63.26577 5982.179688 70.071198 2546.263428 76.03978 7795.810059 77.107986 2322.345703 81.070396 6429.349609 86.060623 4250.931641 87.044449 14527.621094 91.054626 5294.769531 92.549927 21203.285156 93.070183 6123.613281 93.590431 3284.678467 95.085617 7950.134277 104.070824 49012.109375 105.069939 12788.098633 107.085876 5276.829102 112.590347 2904.61792 119.085518 7695.984863 121.06472 91624.40625 121.101128 9534.232422 123.078728 2766.212402 133.100815 7961.191406 134.699356 2935.393799 135.116531 10526.683594 138.090759 21352.298828 147.116516 6639.178223 149.131744 6702.398926 158.080551 5714.237793 159.11673 6433.386719 159.906723 2872.438477 161.132172 7827.197266 163.111252 5220.361328 163.147079 4173.324219 175.147018 4307.355469 177.127136 9803.128906 213.163879 3477.897705 215.179733 3263.040039 301.479614 3375.109131 412.283844 7819.401855 522.148132 3610.089355 551.382446 15336.641602 569.393738 126321.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016357934 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1 INCHIAUX=AJICVXQVCKSIEN-BEJXAGNESA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357934 SCANS=506 55.054878 5323.282715 62.805271 2789.656982 63.262379 5267.310059 63.265919 42025.894531 67.054787 9537.584961 69.070923 3563.562256 73.282204 3179.147949 75.532806 2914.798096 76.03994 36572.066406 79.05468 9175.462891 81.070457 29513.623047 83.085953 9610.192383 83.667343 3777.015625 85.065376 4170.450195 87.044312 4480.084961 91.054703 18672.605469 92.550858 23887.851562 93.070312 37508.875 95.04998 3666.612305 95.08596 29871.314453 99.94754 3005.776855 101.660912 3103.099854 103.054497 8118.969238 104.070877 13548.870117 105.070091 92444.625 106.507607 3458.515137 107.085732 31354.712891 109.101242 19430.630859 110.78933 3067.823486 117.070061 4726.643066 119.085381 40473.609375 121.064812 459517.96875 121.101143 34237.707031 122.096573 30122.345703 123.116524 5332.711426 129.070129 5566.341797 130.065659 3764.288574 131.085541 16146.37793 133.101105 48401.820312 135.116638 38054.324219 136.042938 5813.77832 136.110321 3462.772461 138.038239 4674.07666 138.091125 81311.101562 143.085342 8598.661133 144.080734 9263.65625 145.101212 27539.361328 147.116699 44127.191406 149.096558 5282.431641 149.132065 21236.628906 155.085175 4638.324707 156.064957 6987.996094 157.100464 17852.5625 158.081131 28115.394531 159.116577 36609.492188 160.075348 5124.171875 161.132141 38009.25 163.09845 6162.306641 163.110901 30236.837891 163.148193 13604.600586 169.101212 11786.079102 171.116577 12293.103516 172.096817 3544.451416 173.097122 4263.766113 173.132553 21873.15625 174.091187 12843.942383 175.111725 17148.123047 175.148026 22572.060547 177.127014 30642.4375 183.117111 11344.916992 185.131836 17265.544922 187.111572 4291.394531 187.148071 13708.921875 189.127686 14161.609375 189.16394 6551.621582 189.822021 3166.01709 191.142502 5729.236816 197.132263 9699.353516 199.147705 18153.273438 199.57103 3513.283936 201.163467 21916.791016 203.1427 5209.946289 209.132004 12861.566406 211.147552 16552.351562 213.13176 3377.550049 213.163956 13766.232422 215.179276 17385.839844 217.159027 4381.138184 225.162979 10355.055664 227.143005 9448.09375 227.178284 5661.179199 228.191345 3203.189697 229.158493 6566.788574 231.174301 5682.17627 237.164474 3775.919678 239.179291 10377.927734 241.195511 5255.94043 243.174652 4832.352539 250.14183 4529.445801 252.157425 4584.568359 257.189728 7923.51709 268.438263 3018.302734 319.241302 9524.516602 321.258209 13877.924805 337.252289 12565.946289 339.266937 17236.603516 412.28598 9875.053711 414.300385 10603.25293 416.307739 4465.76709 431.326965 4086.331299 449.338043 12576.417969 494.360657 4600.068359 551.388123 25633.978516 569.394165 768032.3125 570.398682 10455.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016357935 PEPMASS=569.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccccc3)[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(33(2)15-13-24(37)17-23(33)18-28(32)38)19-29(34(25,26)3)35-16-14-22-7-5-4-6-8-22/h4-8,21,23-29,32,35,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1 INCHIAUX=AJICVXQVCKSIEN-BEJXAGNESA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357935 SCANS=507 76.039848 4868.895508 76.828468 3148.944336 80.278168 2978.273926 81.070374 6986.005371 83.185303 2972.641602 85.275284 2645.600098 86.060364 6066.970215 87.044449 8908.432617 91.05442 3955.470703 91.212021 2781.789307 92.550079 14735.225586 93.07 8846.061523 95.085869 7028.173828 100.227058 2898.907471 104.064117 4802.612305 104.070892 97574.9375 105.069206 17743.666016 106.073433 4005.255371 107.085732 11061.732422 108.088997 4975.0625 112.039368 5471.63623 112.075668 10647.40625 114.055344 25181.365234 115.050331 4115.543457 117.070084 3139.219727 119.08532 8107.401367 120.088562 6825.242676 121.064743 30945.162109 121.100906 6423.015625 123.079697 3703.141846 131.08548 5154.14209 133.100616 11482.28418 135.116364 6151.971191 138.090637 5745.297852 143.085266 7149.97168 144.08017 6521.596191 145.100616 9473.331055 146.104233 4612.945801 147.116394 8071.895508 148.120224 4163.46875 157.100769 9002.279297 158.104889 4148.356445 159.116425 12233.451172 160.120346 5863.391113 161.091644 32904.019531 161.131531 6472.895508 162.095123 7578.481445 162.135208 3841.059814 163.110992 4958.849609 169.100616 9464.987305 170.104736 5591.894531 171.116867 10477.96582 172.119446 3396.164062 173.132309 5410.244141 174.090607 8763.625977 175.147537 3441.735107 177.127518 5148.569336 184.120895 5078.443359 185.132141 6815.375488 186.135651 7139.938477 187.147278 7473.547852 197.131821 6298.907227 199.147369 6410.963867 200.150818 7118.603516 201.162796 4365.025391 203.484894 3362.149902 209.131577 15005.151367 210.135284 16883.210938 211.147415 12690.225586 212.151138 9689.801758 213.162903 8639.658203 214.166061 9592.678711 223.147141 6544.955566 224.150879 3684.510254 225.162811 5451.212891 226.166336 9061.356445 227.142349 9563.131836 227.177429 6360.417969 228.145142 6894.028809 229.159317 3898.705811 237.162842 5944.456543 238.165787 4279.691406 240.183029 5976.769531 244.181 3601.088135 252.183289 4782.386719 254.198181 4688.598633 255.173553 3854.469238 256.177124 6565.76123 264.180359 4581.537598 278.199036 4158.908691 293.225525 9252.567383 294.229279 17331.884766 295.203033 6926.218262 295.238068 5096.458496 296.208771 8187.46582 296.244629 16257.868164 312.238983 5027.69043 319.243042 17948.720703 320.244812 50908.855469 337.251648 38437.644531 338.255157 90493.226562 356.265747 5276.978516 366.278442 4171.365723 367.281677 22941.802734 394.273224 26914.853516 395.276733 180156.953125 395.317963 2411.198242 395.330872 4471.916504 396.279999 3725.432373 409.199738 8056.223633 412.2854 18700.998047 413.287018 64406.695312 431.294281 3504.688477 498.341034 25158.765625 516.3479 9049.945312 569.394165 45841.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016357936 PEPMASS=608.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]c4ccccc34)[C@]12C INCHI=InChI=1S/C36H53N3O5/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(35(2)14-12-24(40)16-23(35)17-30(34)41)18-31(36(26,27)3)37-15-13-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,37-38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24-,26-,27+,28+,30-,31?,34+,35+,36-/m1/s1 INCHIAUX=YPYIHEBJSDOKNU-WQIPLYMGSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357936 SCANS=508 70.15033 2834.426758 88.409767 2979.780029 90.561958 2704.842529 92.551102 15668.079102 99.821823 2616.733154 105.069847 4685.82666 119.085342 3683.806885 121.101357 3266.865479 132.081116 6039.086426 144.080322 3499.741211 145.690903 3094.356201 148.075607 3160.431396 158.080215 3607.405762 158.582489 3115.863525 159.116379 4311.268066 160.075272 140748.078125 161.131821 4929.674316 177.125671 3936.060791 443.324646 27703.71875 508.164185 3514.203125 530.226746 3288.586182 608.403992 59339.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016357937 PEPMASS=608.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3c[nH]c4ccccc34)[C@]12C INCHI=InChI=1S/C36H53N3O5/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(35(2)14-12-24(40)16-23(35)17-30(34)41)18-31(36(26,27)3)37-15-13-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,37-38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)/t21-,23+,24-,26-,27+,28+,30-,31?,34+,35+,36-/m1/s1 INCHIAUX=YPYIHEBJSDOKNU-WQIPLYMGSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357937 SCANS=509 51.25703 2690.56543 51.25927 5856.172363 57.07967 2853.112793 64.49205 2760.279785 67.600342 14493.53125 76.039948 16303.777344 79.054451 3826.241455 81.07032 6583.939941 92.552582 15880.931641 93.070061 9614.973633 95.085564 8905.585938 105.070061 27468.501953 107.085533 14148.439453 109.101189 6743.981445 114.331322 3210.978516 115.054207 12823.172852 119.085541 14513.658203 121.064827 5983.603516 121.101097 10320.643555 128.108246 3451.114014 131.085007 4936.925293 132.080704 29838.556641 133.06456 6308.402344 133.100998 12130.601562 134.05986 8220.371094 135.116623 8231.571289 136.764694 3791.904541 142.065674 3864.684326 143.073044 5995.648926 143.084351 6872.985352 144.080566 20486.125 145.100662 11713.404297 147.116348 18681.617188 148.075455 23305.427734 149.131851 6003.911133 155.084671 3732.385254 157.100571 5892.23584 158.080872 11001.30957 159.067322 5518.573242 159.116745 16723.710938 160.075333 807104.25 161.132187 15046.387695 162.091858 4806.039551 163.111237 6283.34375 163.147873 5188.91748 171.116425 7871.131836 173.132614 7997.080566 174.091354 17229.683594 175.110748 6895.10498 175.147675 9009.300781 177.101929 5830.423828 177.127258 8160.566406 185.131378 6696.765625 187.148193 4072.523193 188.105255 3710.319336 189.126633 4980.777832 199.148148 6223.945312 201.163635 5932.257324 211.147903 6010.522949 213.16301 4837.420898 215.179016 5075.991211 225.163071 3829.111816 229.156799 4421.842285 239.175568 4344.005859 257.190674 4057.114014 274.632385 4079.795166 319.242188 8227.291992 321.257019 4556.604492 337.252258 7803.325684 339.266785 4733.975586 355.266327 3763.458496 386.305237 11560.230469 412.28241 4849.026367 443.32666 42704.886719 449.336456 15109.032227 461.336395 122899.59375 521.510498 4188.471191 548.202271 6622.164551 608.404175 268881.875 END IONS BEGIN IONS TITLE=CCMSLIB00016357938 PEPMASS=585.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCCc3ccc(O)cc3)[C@]12C INCHI=InChI=1S/C34H52N2O6/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(33(2)14-12-24(38)16-22(33)17-28(32)39)18-29(34(25,26)3)35-15-13-21-5-7-23(37)8-6-21/h5-8,20,22,24-29,32,35,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)/t20-,22+,24-,25-,26+,27+,28-,29?,32+,33+,34-/m1/s1 INCHIAUX=KUJVPCMDNFINHW-FVVQJTPJSA-N PUBMED=12-oxo-glyco_CA_P8_C2_batch2.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357938 SCANS=510 50.01326 2888.594971 50.346859 2836.601562 50.354519 2420.509766 54.229328 2455.18335 55.054951 5035.504883 65.043083 18458.894531 66.952187 2957.760986 67.054893 7879.109375 72.791328 2852.581543 75.081734 2723.044189 75.759209 2685.869141 76.039848 25187.792969 79.054764 10273.40625 81.070343 19216.376953 83.085823 7895.020508 85.065559 3895.181641 86.324043 3250.816895 90.347656 2732.873535 91.054787 29369.494141 92.551582 22839.220703 93.070229 23169.414062 95.085907 28678.355469 105.07003 39722.78125 107.085793 38949.609375 109.10128 14419.62793 112.075478 5181.24707 114.982407 3498.072021 117.070053 3500.692383 119.049438 14851.40625 119.085487 27703.501953 121.064568 10129.799805 121.10125 39494.664062 123.079819 2774.411377 123.116638 6105.333008 129.952316 4015.973145 131.085464 14890.789062 133.101089 39622.007812 135.11647 35788.96875 137.059448 390672.875 143.085297 7453.932129 144.080719 9593.607422 145.100983 21646.867188 147.116379 37954.394531 149.132187 38408.554688 154.085968 149381.046875 154.095459 3754.138428 156.065063 9465.773438 157.100815 10306.5625 158.081085 22367.875 159.116592 28903.208984 161.132309 38686.605469 163.111145 26075.236328 163.147903 12133.103516 169.101288 6222.675781 171.11618 8439.624023 173.132767 16505.457031 174.091446 9958.15918 175.111771 7584.313965 175.147644 31497.185547 177.126892 42718.390625 177.16333 4634.86084 183.116486 4136.77832 185.132156 11431.095703 187.147308 8640.40918 189.12709 9273.772461 189.163757 8579.222656 191.143204 10258.375 197.131439 6229.46582 198.11351 3209.130127 199.147858 7616.509277 201.163223 18236.0625 203.177917 3573.81543 211.147568 10662.515625 212.128723 6136.999512 213.163208 8004.108887 215.179245 14512.984375 217.157822 4774.104004 217.774704 4104.055664 225.163193 6874.344238 227.178925 5724.55957 229.158218 6076.561035 229.195816 4490.347168 238.143494 9473.136719 239.178436 9189.017578 241.196426 3497.250732 251.178543 3963.445557 252.159439 5885.253418 257.190857 7271.905273 264.157959 7693.580566 278.172913 4311.243652 297.258453 4643.533691 321.255981 18282.220703 339.267822 20515.283203 414.297272 20374.166016 421.139679 3636.739014 545.015076 3927.224121 567.378662 9675.178711 585.38855 344434.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016357939 PEPMASS=572.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_7-oxo-tauro_CA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12 INCHI=InChI=1S/C28H49N3O7S/c1-16(5-8-25(35)29-11-12-39(36,37)38)20-6-7-21-26-22(15-24(34)28(20,21)4)27(3)10-9-19(33)13-18(27)14-23(26)31-30-17(2)32/h16,18-24,26,31,33-34H,5-15H2,1-4H3,(H,29,35)(H,30,32)(H,36,37,38)/t16-,18+,19-,20-,21+,22+,23?,24+,26+,27+,28-/m1/s1 INCHIAUX=WYVNXLXCDHGGRP-NEKGZWHFSA-N PUBMED=7-oxo-tauro_CA_P8_D4_batch4.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357939 SCANS=511 51.440182 2174.834473 56.159698 2274.59668 56.473339 3314.972168 56.475719 12173.853516 58.476749 4053.144287 89.071442 3249.243164 92.551338 16126.066406 93.070267 5351.60791 94.065392 7084.847656 95.085739 4312.966797 105.07003 4832.228027 107.085632 5349.878418 108.080727 3697.061768 119.08535 4438.625488 121.101028 3961.637939 126.021896 29088.976562 131.085541 9298.095703 133.100922 9986.18457 143.084854 6150.600098 145.101196 6682.072266 147.116302 4917.987793 148.111984 3686.00293 157.100677 7512.827148 159.116394 9882.544922 161.130569 3940.209961 163.111298 3937.999512 171.116531 4805.97168 173.131119 4741.351562 175.111084 3782.443848 175.147629 4324.14502 183.115982 3222.675781 185.131927 4940.847168 199.147995 6902.466309 208.063766 8378.787109 213.163208 3615.650635 217.157196 3711.511719 235.148987 3802.85498 297.221924 3437.982178 324.232513 14651.993164 326.246338 3864.092773 327.979828 3570.70752 329.818268 3529.038086 337.253357 7000.375977 341.258179 5077.850098 341.546204 3146.960205 352.264465 4879.543457 370.274506 4616.296387 382.28363 3828.783447 383.22229 6141.791016 383.26886 78942.25 401.278076 7686.802246 411.29776 12650.544922 449.243439 7467.392578 462.265961 6314.695801 508.283112 233719.59375 508.346161 3800.960938 526.214355 3548.255859 526.293396 92317.0 536.313599 11726.405273 554.284973 25239.150391 572.300415 18916.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016357940 PEPMASS=541.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O6P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=OUWNADMOOZXQBJ-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357940 SCANS=512 52.462719 6226.156738 55.504341 6333.514648 60.148781 92859.28125 62.713032 7989.005859 67.054893 19950.15625 72.054176 8160.400391 76.039917 60573.027344 76.108871 7330.416016 79.054939 12866.793945 81.070503 56547.234375 83.060951 28167.708984 83.08596 13059.426758 91.054451 12541.952148 91.498848 7549.163574 92.549316 29906.664062 92.555542 12261.626953 93.070267 37494.53125 95.060638 73666.671875 95.085999 75066.03125 97.005234 44176.105469 98.000603 9321.154297 98.984444 42693.40625 105.070267 63537.125 107.085762 57530.523438 108.021263 16469.146484 109.005142 564000.0 109.101357 47900.429688 110.071503 10930.615234 110.825172 8193.530273 112.087143 70619.929688 119.085609 37063.335938 121.101227 74841.015625 123.11721 18488.382812 126.031464 2298892.5 126.102448 20571.0 131.085587 23654.330078 133.100815 51423.816406 135.116608 78078.429688 144.080109 15268.398438 145.101288 43529.792969 147.116455 41286.035156 149.132263 52007.351562 151.111465 11933.279297 157.101028 18717.292969 158.080841 16446.083984 159.116379 54968.871094 160.075562 12435.515625 161.131989 47925.257812 163.111862 26396.333984 163.148041 29582.152344 165.127472 10748.761719 170.193253 8128.075195 173.132629 18076.890625 174.090866 27548.695312 175.110718 7898.319824 175.148132 17692.189453 177.127396 64776.742188 177.163269 17216.773438 178.085632 9914.711914 179.681534 8567.268555 185.132492 17109.234375 187.148438 21808.609375 189.163605 21142.697266 191.142776 19023.863281 199.147858 18853.818359 201.164154 24355.363281 202.480087 8963.078125 203.179291 20051.935547 213.163132 30306.072266 215.179688 13458.823242 217.194229 10686.439453 227.17984 14126.041016 231.17453 15664.6875 241.195084 14497.551758 283.103973 8230.111328 323.271454 50050.722656 341.283417 40648.890625 393.170349 13159.585938 416.314453 13953.509766 466.306519 11056.873047 469.388672 28530.240234 497.38385 11883.355469 523.357544 11733.348633 523.437012 10416.798828 541.251465 23567.150391 541.338135 1736369.0 563.982239 9135.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016357941 PEPMASS=541.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminoethylphosphonic_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49N2O6P/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H2,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=OUWNADMOOZXQBJ-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357941 SCANS=513 57.344219 16199.995117 60.148708 223505.171875 67.054878 25636.658203 69.290871 17635.376953 73.678436 15808.399414 73.95256 16809.291016 74.176468 17265.900391 76.039978 117747.320312 76.04351 19117.746094 78.584633 17269.583984 81.070518 131427.53125 85.065666 20040.384766 91.054817 25870.896484 92.553596 134511.5 93.070236 82184.71875 95.08593 148594.84375 97.005379 85167.09375 98.000099 20386.71875 98.984497 68094.414062 105.070267 102272.679688 107.0858 141965.640625 108.020813 29764.923828 109.005157 913369.25 109.101433 90806.710938 111.080368 28600.240234 119.085617 78263.90625 121.101311 134300.640625 123.116676 34929.515625 126.02388 110627.515625 126.031464 4372651.5 131.085052 34923.761719 133.101089 79290.320312 135.11676 119435.265625 135.332092 28454.443359 145.100861 69444.21875 147.116943 94453.953125 149.132339 147573.109375 151.111465 28100.400391 157.101318 30695.902344 158.081009 63927.046875 159.116379 77350.9375 161.13208 81626.203125 163.148102 64558.007812 165.127747 28088.029297 171.115997 36398.597656 173.132248 57652.808594 175.148346 36073.925781 177.126617 145625.171875 177.163208 28354.429688 185.133469 26891.427734 187.148041 54807.425781 189.164352 35503.710938 191.143127 23939.341797 199.149445 28411.648438 201.163681 47862.648438 203.178848 45190.710938 205.157669 32167.117188 213.163635 49367.484375 215.180145 28227.916016 217.194183 23826.923828 227.178329 46996.8125 231.173203 35269.375 241.194794 33759.71875 323.273438 89434.164062 341.28064 99456.429688 396.166107 33213.410156 398.44574 21795.742188 416.315857 67201.976562 466.307434 187113.703125 523.32251 116206.320312 540.150696 23395.917969 541.33905 4212065.5 542.34137 73170.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357942 PEPMASS=567.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1 INCHIAUX=RKUXPGNDCWRNHP-OLPOXGGMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357942 SCANS=514 55.054932 107249.0625 63.041908 262545.34375 67.054947 279996.25 69.070641 127376.015625 76.035599 60481.25 76.03997 1388743.625 79.054832 720032.125 81.070473 895582.75 82.072647 27162.314453 83.086021 244139.96875 85.065079 108798.21875 90.037453 61261.339844 91.054779 197317.484375 91.511353 25683.46875 92.032951 40312.933594 92.552567 185179.921875 93.070374 805100.9375 95.049507 128295.484375 95.085938 1086045.125 95.09211 40543.792969 97.06517 54413.003906 97.101387 77533.617188 100.021843 37853.308594 105.070129 589509.5 106.065422 853319.0 107.042343 44585.363281 107.049431 990135.75 107.08577 1272992.75 107.091667 20777.759766 107.093239 40668.628906 109.065117 68538.578125 109.10144 757100.6875 111.080727 127744.929688 112.075844 77236.21875 117.069977 110985.929688 119.085571 639312.625 121.064728 81357.945312 121.101242 1292737.875 123.080948 160513.375 123.116951 310696.21875 125.095879 68256.6875 126.091583 37867.089844 129.069687 49223.671875 131.085449 349769.84375 132.047302 32224.785156 133.101059 743316.375 135.043915 5918067.0 135.079178 52415.824219 135.106201 54146.597656 135.116684 1449442.625 135.127487 39334.308594 136.120132 31782.230469 137.095673 123312.046875 137.132278 81317.625 138.091843 38709.707031 139.111465 37922.957031 142.077072 41951.007812 143.08522 122094.828125 144.092926 48041.265625 145.100983 587098.75 147.080124 31788.666016 147.116623 949377.9375 147.128418 51703.253906 149.096146 168957.53125 149.132355 1222745.75 150.058228 79607.710938 151.06131 43267.722656 151.11142 291230.46875 152.056427 46345.117188 152.070435 4316474.5 152.105499 52449.84375 153.055069 31294.9375 153.126892 34782.699219 156.064865 56458.800781 157.100845 235284.484375 158.080994 585558.375 159.116714 911157.0 161.095963 52594.0 161.132248 674855.25 163.111603 430837.96875 163.147781 715008.75 165.127319 204723.203125 171.11673 252563.109375 172.096603 179940.09375 173.132309 517544.65625 175.11142 38317.742188 175.147919 445244.53125 177.127197 1174686.75 177.163055 355742.9375 179.142395 128769.65625 184.096542 68518.320312 185.132324 329230.53125 186.112991 64765.503906 187.14801 637481.5625 189.12738 91048.53125 189.163513 503051.84375 191.142792 410850.28125 191.180847 53372.195312 198.111893 70060.921875 199.148026 256335.765625 200.128006 61837.894531 201.163376 404617.375 203.143448 60907.066406 203.179382 429268.53125 205.158234 197577.40625 210.112534 36537.015625 212.128464 111845.179688 213.163437 577469.375 214.14505 36527.15625 215.179672 273354.40625 217.158859 104010.421875 217.194214 221180.484375 219.172989 148367.578125 224.126892 34290.671875 226.143188 134090.0625 227.178802 435770.5 228.978821 31173.009766 229.194336 167165.609375 231.173874 246770.828125 231.208511 135964.234375 233.189987 90353.929688 238.143204 125423.4375 239.178879 48678.980469 240.15863 175355.171875 241.194717 416991.90625 243.211395 124286.554688 245.189255 183074.15625 245.225677 63571.726562 252.158585 216568.703125 253.19519 86167.9375 254.174271 146321.6875 255.210236 46980.445312 259.205688 106845.179688 266.174286 168637.171875 267.210907 114831.382812 268.190277 72643.742188 280.19101 104330.929688 281.223969 60505.054688 292.190796 35492.421875 294.206329 87772.257812 295.240997 42580.289062 297.257507 46083.402344 299.273468 64042.207031 306.20636 123500.773438 308.220367 83814.992188 320.221802 115292.15625 323.272797 1784589.875 334.236725 84355.953125 341.249908 23165.421875 341.283142 1657984.25 398.149597 57704.589844 398.303589 34426.460938 414.145142 36384.671875 416.315277 1510824.0 445.339935 55442.320312 528.394897 46986.152344 567.377991 5064271.5 568.381775 70468.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016357943 PEPMASS=567.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1 INCHIAUX=RKUXPGNDCWRNHP-OLPOXGGMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357943 SCANS=515 50.476089 8939.133789 55.055012 53141.929688 63.038391 26082.591797 63.041981 209066.71875 67.05497 136263.453125 67.794731 9111.821289 69.033737 9095.725586 69.070587 58363.875 74.40229 9713.21582 76.035553 22170.365234 76.039963 524467.1875 76.043854 6222.849609 77.039436 12653.225586 78.822388 9523.706055 79.05484 199004.0625 81.065613 9408.799805 81.070473 387503.25 81.074562 7190.078613 81.075333 11626.711914 82.444191 8902.564453 83.049629 11377.400391 83.081741 13632.431641 83.086014 98661.328125 85.065292 41224.058594 91.054741 85746.835938 92.548759 38155.882812 92.555153 25104.119141 93.07032 325242.375 95.049469 31383.78125 95.079689 11687.443359 95.08593 508802.875 95.09082 7778.013672 95.092216 17302.130859 97.065079 28847.208984 97.101509 46366.460938 105.070129 327688.8125 106.065392 249434.75 106.071297 5376.581543 106.072594 10654.270508 107.049362 235040.1875 107.085747 545759.25 109.064949 41693.910156 109.101433 373647.03125 109.10894 20481.625 111.080544 44441.261719 111.117371 11162.491211 111.197884 9408.889648 112.075882 41060.679688 114.055161 14435.322266 117.069977 53026.082031 119.085617 281003.96875 119.09182 6673.181152 121.065086 23900.246094 121.092117 12475.760742 121.101227 506568.6875 121.110077 10715.536133 123.080513 56808.371094 123.116631 132255.375 125.096123 29522.242188 129.069962 17360.5 131.085297 180340.3125 133.101089 403629.59375 134.096207 113172.335938 135.043915 1648778.25 135.080353 48457.007812 135.106247 18388.765625 135.116638 652092.5 135.12738 17143.324219 137.096054 61365.808594 137.132309 52047.761719 138.090851 17195.591797 141.841995 12332.101562 143.085648 54830.304688 144.093399 12701.557617 145.100983 315399.84375 147.098648 13746.90332 147.116577 448175.0 149.095932 89425.414062 149.132339 479517.875 149.144424 17820.5625 151.11113 114197.671875 151.14801 22291.716797 152.070419 1413401.0 152.106079 15847.961914 153.127594 14181.620117 157.101105 113098.804688 158.080872 203127.21875 158.093796 7709.146973 159.103104 18764.099609 159.116577 479569.78125 161.095932 22624.119141 161.132156 354359.3125 163.111572 172460.875 163.147873 320612.09375 165.127197 89678.8125 171.116394 101638.453125 172.09697 55934.503906 173.132355 220585.140625 175.111679 30915.863281 175.147827 201564.15625 177.110794 13074.427734 177.127151 521953.15625 177.163452 135815.46875 179.142883 58974.070312 183.116501 15380.651367 184.097137 26395.837891 185.132172 99749.257812 186.112442 20533.708984 187.148026 255410.671875 189.127747 34496.726562 189.163712 242492.234375 191.142914 192564.234375 191.179337 18106.75 193.15802 17725.429688 197.131195 11005.019531 198.11203 37720.457031 199.147812 131603.96875 200.129089 20488.878906 201.163589 148664.53125 203.143097 28151.767578 203.179031 172025.140625 205.158829 70974.09375 210.112503 19182.035156 211.148819 17048.341797 212.127945 36460.132812 213.163498 284158.8125 215.179001 139523.84375 217.158325 52307.460938 217.194138 109450.148438 219.1745 43258.15625 224.127884 24976.072266 225.164886 15306.601562 226.143356 52972.871094 227.178833 186034.578125 229.195068 72413.359375 231.174057 88883.445312 231.210327 33730.636719 233.189774 36896.230469 238.144211 52719.894531 239.17955 14132.519531 240.158981 73769.828125 241.194534 187401.0625 243.210861 51551.777344 245.189331 79144.78125 252.158829 100709.726562 253.194504 35490.875 254.175003 51586.425781 255.210022 26494.931641 257.225433 14496.995117 259.205475 64202.136719 266.174744 43698.6875 267.210266 41172.863281 268.189484 21261.773438 280.190552 47406.804688 281.225739 20326.828125 282.206543 15444.853516 285.219482 13143.852539 292.191681 16485.75 294.205231 28625.724609 297.2565 33931.660156 299.273163 37360.546875 306.204712 49239.988281 308.218628 11384.025391 320.221313 43601.054688 322.236206 15273.327148 323.272797 696062.75 324.276062 12834.745117 334.236694 40912.894531 341.283173 592603.125 398.303711 14044.842773 416.315125 537741.375 416.357819 9713.838867 417.317261 12805.209961 424.904999 12286.428711 433.339661 19427.421875 492.346832 19964.472656 521.370667 60872.164062 549.396301 22678.134766 567.377563 3812710.25 568.379883 85235.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357944 PEPMASS=589.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H50N2O5/c1-21(9-14-29(37)35-20-30(38)39)26-12-13-27-25-11-10-23-19-24(36-31(32(40)41)22-7-5-4-6-8-22)15-17-33(23,2)28(25)16-18-34(26,27)3/h4-8,21,23-28,31,36H,9-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,31?,33+,34-/m1/s1 INCHIAUX=RKUXPGNDCWRNHP-OLPOXGGMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357944 SCANS=516 50.5914 8617.736328 53.352089 2437.441162 56.8671 2462.604492 65.484161 5470.823242 72.307877 2801.354004 76.039543 3642.405762 79.054611 2597.307861 82.939781 2736.009277 88.474113 3026.066162 91.054863 3805.732422 92.551781 22588.691406 93.069962 4725.79834 95.085632 3984.858887 105.033524 3675.556152 105.070107 25078.689453 121.064217 3251.276123 121.101311 3708.970459 121.573753 2954.436279 130.064545 6352.498047 133.101532 4482.786621 135.116562 3051.708252 143.07283 3292.49292 144.08075 12590.18457 144.091278 2777.234619 146.059799 2985.054932 153.822922 3162.906982 154.579971 3128.126709 156.069244 3318.557129 156.080597 8927.392578 158.060028 3627.435303 158.080643 9311.423828 159.084351 3811.051758 159.117294 3734.250244 160.075638 3684.754395 161.132233 3469.687012 172.074966 3937.870361 174.054062 6761.341797 174.091003 6286.616211 199.327591 2741.104492 238.802612 3271.198486 263.065857 9154.505859 304.792938 3801.896973 374.908417 3273.267334 393.170502 4148.404785 424.281097 5156.214355 438.296692 3947.678223 455.323486 156708.09375 455.388763 5523.719727 497.26593 4498.372559 531.990112 3492.025391 545.369629 4862.728027 571.315186 10345.142578 578.420593 3560.436768 589.355225 94170.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016357945 PEPMASS=642.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O8/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-30(39)29(17-21)38(45)46/h5,10,17,20,22-28,37,39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28+,34+,35-/m1/s1 INCHIAUX=OVXVRCDGJIAQQT-XXMXNSNQSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357945 SCANS=517 55.054981 112291.921875 67.055092 217653.390625 69.070541 120545.21875 70.03508 34293.070312 71.374496 64657.378906 72.352257 31810.867188 76.03994 1090589.625 76.901077 29164.361328 79.054848 231113.515625 81.070427 756771.625 83.086021 203931.171875 83.673973 27903.099609 84.933052 33228.507812 85.065308 122559.492188 90.034233 53126.683594 91.054649 181804.578125 92.55307 211480.875 93.07032 619165.625 95.085899 1043535.9375 97.065193 61734.539062 97.101608 127485.039062 105.070183 490537.96875 107.085762 1089175.375 109.064987 73101.5625 109.101471 674316.5 109.297729 35475.632812 111.080811 132795.796875 112.075943 91394.890625 117.044937 109082.601562 117.069977 101301.390625 119.08567 609103.6875 121.101242 1071116.75 123.08078 127476.007812 123.11644 231661.21875 125.096573 77044.007812 131.08548 354073.09375 131.867767 40221.902344 133.101151 733665.6875 135.054825 39006.835938 135.080353 48736.238281 135.116714 1252875.125 136.039536 79966.15625 137.095825 83832.757812 137.132126 101377.945312 138.092178 41765.945312 143.08551 131563.484375 144.092758 61999.402344 145.101028 634969.5 147.116592 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END IONS BEGIN IONS TITLE=CCMSLIB00016357946 PEPMASS=642.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H51N3O8/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-30(39)29(17-21)38(45)46/h5,10,17,20,22-28,37,39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28+,34+,35-/m1/s1 INCHIAUX=OVXVRCDGJIAQQT-XXMXNSNQSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357946 SCANS=518 55.055099 39528.894531 62.334122 5429.968262 66.052101 5765.813965 67.051872 9320.483398 67.054947 104677.945312 69.070503 42345.914062 69.073334 4674.39209 70.513344 5939.324707 71.374931 61150.152344 76.039963 498129.28125 76.046417 9419.527344 79.050529 9386.335938 79.054787 83754.328125 81.07048 312674.96875 81.075462 9801.655273 83.04969 7723.859375 83.08609 76294.765625 85.065239 39977.628906 91.054619 73803.398438 92.55172 36594.019531 93.070351 248704.578125 93.075394 4203.620605 95.049553 11310.992188 95.08596 397891.0625 95.092216 12861.521484 97.065193 23229.078125 97.101624 31924.261719 98.732857 6436.975586 100.833771 6503.145508 105.070213 182182.28125 107.078194 5853.36377 107.085793 442293.25 107.093384 13828.214844 109.064957 18841.712891 109.101418 316176.8125 111.080742 52376.433594 112.075943 28605.666016 114.054947 11084.02832 115.053864 8150.967773 117.044724 22729.013672 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11964.708984 283.241852 9071.605469 285.221069 7092.369629 292.191711 14670.59082 294.205139 32911.960938 297.25766 22777.830078 299.238708 7665.758789 299.273163 22423.673828 306.206451 32711.998047 308.222168 20390.558594 313.288025 16140.12793 320.222168 28055.035156 322.238708 8751.214844 323.240784 11187.052734 323.272827 737790.5625 324.28421 7158.931152 334.236511 45222.753906 341.250031 7236.043457 341.283295 610562.0 360.252502 16857.625 370.310486 17362.849609 398.304626 20871.201172 416.315308 707474.3125 417.316498 10565.100586 567.34137 62766.0 596.372131 30385.140625 642.373901 1180494.25 643.380493 11988.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016357947 PEPMASS=606.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C37H55N3O4/c1-23(5-12-34(41)40-22-35(42)43)30-9-10-31-28-8-6-25-19-26(13-16-36(25,2)32(28)14-17-37(30,31)3)38-18-15-24-21-39-33-11-7-27(44-4)20-29(24)33/h7,11,20-21,23,25-26,28,30-32,38-39H,5-6,8-10,12-19,22H2,1-4H3,(H,40,41)(H,42,43)/t23-,25-,26?,28+,30-,31+,32+,36+,37-/m1/s1 INCHIAUX=VRIKBWLKJXYYTK-IILQUZNJSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357947 SCANS=519 55.055012 84695.664062 58.33963 48414.128906 66.162872 50403.617188 67.054733 238419.890625 67.380493 743701.5 69.070427 74012.75 70.065849 480947.15625 76.036171 73730.945312 76.039993 954992.1875 79.054604 217439.671875 79.533943 57887.925781 81.070511 791275.25 83.085892 195430.28125 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TITLE=CCMSLIB00016357948 PEPMASS=606.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C37H55N3O4/c1-23(5-12-34(41)40-22-35(42)43)30-9-10-31-28-8-6-25-19-26(13-16-36(25,2)32(28)14-17-37(30,31)3)38-18-15-24-21-39-33-11-7-27(44-4)20-29(24)33/h7,11,20-21,23,25-26,28,30-32,38-39H,5-6,8-10,12-19,22H2,1-4H3,(H,40,41)(H,42,43)/t23-,25-,26?,28+,30-,31+,32+,36+,37-/m1/s1 INCHIAUX=VRIKBWLKJXYYTK-IILQUZNJSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357948 SCANS=520 58.467468 31927.416016 67.054977 61537.371094 67.380524 381655.65625 73.809082 39425.949219 76.036209 44433.703125 76.039948 559608.4375 79.054733 67313.523438 81.070503 273348.71875 83.085899 90308.445312 85.065102 42230.925781 91.054733 91004.171875 92.548393 137272.5 92.554977 133783.28125 93.070107 196610.5625 95.085793 367872.15625 105.069908 241929.609375 107.085701 486952.25 109.101318 312866.40625 111.081367 42996.730469 114.909447 44763.867188 115.054092 48308.730469 117.069771 74732.0625 118.065102 46342.988281 119.085518 289197.0625 121.101242 530343.4375 123.116814 103114.875 130.064819 98602.546875 130.291977 39597.8125 131.072617 286974.125 131.084976 125395.070312 132.462646 40436.292969 133.100937 345262.0625 135.116547 559838.9375 142.064804 74224.6875 143.072952 536058.0 143.084488 78577.945312 144.080536 151745.734375 145.10083 269924.28125 147.068466 61226.351562 147.116776 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134718.640625 243.210114 87367.84375 245.189133 84379.554688 252.159119 69592.09375 266.175751 53541.953125 323.272675 673980.6875 324.113342 43187.441406 339.262299 47537.746094 341.283386 537521.375 370.311523 259191.875 416.315552 465918.375 433.343109 307884.59375 445.341766 3626683.0 606.425537 7115829.0 614.683105 47496.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016357949 PEPMASS=546.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O3/c1-20(6-11-27(37)35-19-28(38)39)24-9-10-25-23-8-7-21-18-22(36-29(33)34-17-5-4-16-32)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26H,4-19,32H2,1-3H3,(H,35,37)(H,38,39)(H3,33,34,36)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=KHCHTBMJFMXXAF-VRHICHGHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357949 SCANS=521 53.03931 2820.36499 54.151878 3551.788574 54.154179 11813.689453 60.056511 3913.848633 60.706379 13837.008789 60.71508 37831.140625 67.054863 6950.487793 68.04995 11119.199219 68.372887 2751.003662 70.065804 6403.646484 71.682449 2797.511719 72.081467 113778.015625 76.040024 36995.421875 79.054749 8640.679688 81.070473 20578.509766 83.086098 7389.418945 84.08149 16905.490234 85.06543 7489.233398 86.060577 63337.636719 86.097076 5409.341309 87.063873 6248.807617 91.054657 10565.713867 92.548729 8442.177734 93.070343 20710.101562 95.060829 4369.919922 95.085793 24453.496094 97.076393 42455.359375 100.40329 3076.775635 105.070168 43947.277344 106.073227 5387.826172 107.085709 27300.529297 109.101448 17496.769531 112.087029 3702.502197 114.055382 3532.386475 114.102798 397207.625 114.127724 11327.275391 117.07 3704.281982 119.085701 18561.083984 121.064873 4695.923828 121.101303 31448.480469 123.080177 3918.150391 123.116493 5271.083008 126.102493 7890.787109 128.118179 6738.714844 130.064972 5341.870117 131.085114 7443.590332 131.119659 3650.70166 131.129059 15272.123047 132.065536 143867.140625 132.075699 5151.256348 133.06929 23829.673828 133.101257 20673.099609 134.104172 4782.356445 135.116623 27452.570312 137.094543 3353.345703 138.091537 4019.063232 143.085312 5342.766602 144.080566 13491.848633 144.1129 46013.027344 145.101151 16706.996094 147.11673 23569.585938 148.120102 5978.49707 149.096481 3391.351562 149.132278 23026.958984 153.065765 4238.437012 156.063797 4241.141602 157.101303 8909.90918 158.08107 32933.207031 159.067459 4865.89209 159.083221 4611.63916 159.116638 24765.455078 160.074982 7191.367676 160.120361 3691.209473 161.13179 23941.015625 162.135773 5469.766602 163.111252 9651.757812 163.147583 10485.018555 164.151688 4266.370605 169.099472 3369.00708 171.116058 4854.781738 173.131851 9460.493164 174.090912 25086.6875 175.0952 3393.739014 175.110809 3325.900879 175.148087 7474.167969 176.151306 4900.660156 177.126984 25190.960938 178.131592 4232.088379 185.131927 7942.6875 187.147812 10864.155273 189.135117 8176.414062 189.163101 7404.657227 191.143356 5885.036621 199.147842 5656.557617 201.163406 9617.142578 211.148254 7816.611328 213.163452 9222.870117 215.179306 6957.152832 216.183151 3584.729004 217.195953 3432.722168 225.161041 3765.207764 227.179306 4636.589844 229.1577 4455.084473 229.195679 3397.101318 230.161774 3994.746338 238.143524 3661.152344 241.195343 7274.531738 321.256805 4325.119141 322.260559 8317.026367 323.273926 6227.544434 339.267944 4509.626465 340.270569 13181.257812 341.224915 3395.574219 341.282593 3873.268555 351.267181 3960.795654 368.299835 3821.638916 379.116302 3542.304443 383.155243 4980.707031 384.160767 10078.964844 415.30191 13103.970703 416.313751 4064.003662 431.325348 26319.410156 443.328125 7981.768555 453.311005 5698.629883 459.360199 5832.387207 471.32019 9293.638672 487.38858 203048.8125 489.329651 5639.300293 500.346832 4225.869629 529.411194 7805.00293 546.355591 333865.875 546.43573 716694.6875 547.426819 8851.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016357950 PEPMASS=546.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O3/c1-20(6-11-27(37)35-19-28(38)39)24-9-10-25-23-8-7-21-18-22(36-29(33)34-17-5-4-16-32)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26H,4-19,32H2,1-3H3,(H,35,37)(H,38,39)(H3,33,34,36)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=KHCHTBMJFMXXAF-VRHICHGHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357950 SCANS=522 54.154209 116568.867188 55.029869 27374.216797 55.055012 33631.613281 60.056358 47957.296875 60.7118 43124.058594 60.715149 347203.09375 67.054901 53996.414062 72.081497 1384373.375 72.08567 48081.753906 76.039963 113164.296875 79.05442 38611.761719 81.07048 105467.804688 91.054817 29831.052734 92.552269 130662.46875 93.070343 83937.960938 95.085876 106410.460938 97.076508 538756.3125 105.070168 68250.71875 107.085793 139883.421875 109.101463 100168.726562 112.087357 21878.021484 114.102791 5445716.0 119.08577 58387.964844 121.101013 111277.945312 123.116798 41916.066406 127.782509 21120.896484 131.08577 35492.230469 131.129227 37638.441406 133.100784 71013.015625 135.116898 137519.96875 144.0802 32233.474609 145.101074 46083.285156 147.116684 85582.234375 149.132507 123922.328125 150.577835 23195.986328 151.111603 23002.613281 157.101547 31089.21875 158.081161 53873.304688 159.116394 74643.882812 161.132172 69522.445312 163.11171 50489.796875 163.148163 63157.703125 167.00267 21078.945312 172.097031 22438.466797 173.132355 44543.46875 174.091599 31006.558594 175.148346 51122.429688 177.127182 129310.328125 185.13176 19203.029297 187.148178 39616.753906 189.163193 42008.902344 191.143265 49551.605469 201.163345 20292.478516 213.163895 36254.617188 215.179642 33114.152344 217.19429 37517.71875 227.179092 22855.251953 229.195404 21594.160156 252.157883 22074.257812 323.273254 69718.703125 339.427368 24933.580078 341.28418 44587.988281 487.332764 35800.445312 487.38858 2240970.75 511.035431 21520.880859 529.408936 33699.417969 546.437195 6445714.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357951 PEPMASS=546.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O3/c1-20(6-11-27(37)36-19-28(38)39)24-9-10-25-23-8-7-21-18-22(34-16-4-5-17-35-29(32)33)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,35)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JMJNDLKMOPTPRM-VRHICHGHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357951 SCANS=523 53.03931 2820.36499 54.151878 3551.788574 54.154179 11813.689453 60.056511 3913.848633 60.706379 13837.008789 60.71508 37831.140625 67.054863 6950.487793 68.04995 11119.199219 68.372887 2751.003662 70.065804 6403.646484 71.682449 2797.511719 72.081467 113778.015625 76.040024 36995.421875 79.054749 8640.679688 81.070473 20578.509766 83.086098 7389.418945 84.08149 16905.490234 85.06543 7489.233398 86.060577 63337.636719 86.097076 5409.341309 87.063873 6248.807617 91.054657 10565.713867 92.548729 8442.177734 93.070343 20710.101562 95.060829 4369.919922 95.085793 24453.496094 97.076393 42455.359375 100.40329 3076.775635 105.070168 43947.277344 106.073227 5387.826172 107.085709 27300.529297 109.101448 17496.769531 112.087029 3702.502197 114.055382 3532.386475 114.102798 397207.625 114.127724 11327.275391 117.07 3704.281982 119.085701 18561.083984 121.064873 4695.923828 121.101303 31448.480469 123.080177 3918.150391 123.116493 5271.083008 126.102493 7890.787109 128.118179 6738.714844 130.064972 5341.870117 131.085114 7443.590332 131.119659 3650.70166 131.129059 15272.123047 132.065536 143867.140625 132.075699 5151.256348 133.06929 23829.673828 133.101257 20673.099609 134.104172 4782.356445 135.116623 27452.570312 137.094543 3353.345703 138.091537 4019.063232 143.085312 5342.766602 144.080566 13491.848633 144.1129 46013.027344 145.101151 16706.996094 147.11673 23569.585938 148.120102 5978.49707 149.096481 3391.351562 149.132278 23026.958984 153.065765 4238.437012 156.063797 4241.141602 157.101303 8909.90918 158.08107 32933.207031 159.067459 4865.89209 159.083221 4611.63916 159.116638 24765.455078 160.074982 7191.367676 160.120361 3691.209473 161.13179 23941.015625 162.135773 5469.766602 163.111252 9651.757812 163.147583 10485.018555 164.151688 4266.370605 169.099472 3369.00708 171.116058 4854.781738 173.131851 9460.493164 174.090912 25086.6875 175.0952 3393.739014 175.110809 3325.900879 175.148087 7474.167969 176.151306 4900.660156 177.126984 25190.960938 178.131592 4232.088379 185.131927 7942.6875 187.147812 10864.155273 189.135117 8176.414062 189.163101 7404.657227 191.143356 5885.036621 199.147842 5656.557617 201.163406 9617.142578 211.148254 7816.611328 213.163452 9222.870117 215.179306 6957.152832 216.183151 3584.729004 217.195953 3432.722168 225.161041 3765.207764 227.179306 4636.589844 229.1577 4455.084473 229.195679 3397.101318 230.161774 3994.746338 238.143524 3661.152344 241.195343 7274.531738 321.256805 4325.119141 322.260559 8317.026367 323.273926 6227.544434 339.267944 4509.626465 340.270569 13181.257812 341.224915 3395.574219 341.282593 3873.268555 351.267181 3960.795654 368.299835 3821.638916 379.116302 3542.304443 383.155243 4980.707031 384.160767 10078.964844 415.30191 13103.970703 416.313751 4064.003662 431.325348 26319.410156 443.328125 7981.768555 453.311005 5698.629883 459.360199 5832.387207 471.32019 9293.638672 487.38858 203048.8125 489.329651 5639.300293 500.346832 4225.869629 529.411194 7805.00293 546.355591 333865.875 546.43573 716694.6875 547.426819 8851.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016357952 PEPMASS=546.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55N5O3/c1-20(6-11-27(37)36-19-28(38)39)24-9-10-25-23-8-7-21-18-22(34-16-4-5-17-35-29(32)33)12-14-30(21,2)26(23)13-15-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,36,37)(H,38,39)(H4,32,33,35)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JMJNDLKMOPTPRM-VRHICHGHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357952 SCANS=524 54.154209 116568.867188 55.029869 27374.216797 55.055012 33631.613281 60.056358 47957.296875 60.7118 43124.058594 60.715149 347203.09375 67.054901 53996.414062 72.081497 1384373.375 72.08567 48081.753906 76.039963 113164.296875 79.05442 38611.761719 81.07048 105467.804688 91.054817 29831.052734 92.552269 130662.46875 93.070343 83937.960938 95.085876 106410.460938 97.076508 538756.3125 105.070168 68250.71875 107.085793 139883.421875 109.101463 100168.726562 112.087357 21878.021484 114.102791 5445716.0 119.08577 58387.964844 121.101013 111277.945312 123.116798 41916.066406 127.782509 21120.896484 131.08577 35492.230469 131.129227 37638.441406 133.100784 71013.015625 135.116898 137519.96875 144.0802 32233.474609 145.101074 46083.285156 147.116684 85582.234375 149.132507 123922.328125 150.577835 23195.986328 151.111603 23002.613281 157.101547 31089.21875 158.081161 53873.304688 159.116394 74643.882812 161.132172 69522.445312 163.11171 50489.796875 163.148163 63157.703125 167.00267 21078.945312 172.097031 22438.466797 173.132355 44543.46875 174.091599 31006.558594 175.148346 51122.429688 177.127182 129310.328125 185.13176 19203.029297 187.148178 39616.753906 189.163193 42008.902344 191.143265 49551.605469 201.163345 20292.478516 213.163895 36254.617188 215.179642 33114.152344 217.19429 37517.71875 227.179092 22855.251953 229.195404 21594.160156 252.157883 22074.257812 323.273254 69718.703125 339.427368 24933.580078 341.28418 44587.988281 487.332764 35800.445312 487.38858 2240970.75 511.035431 21520.880859 529.408936 33699.417969 546.437195 6445714.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357953 PEPMASS=592.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-29(33)36-42-15-12-25(32)28(40)41)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25H,4-17,32H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H3,33,35,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1 INCHIAUX=UGXLWLIJKUHKKM-QVTWQCINSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357953 SCANS=525 56.050282 42113.273438 58.040741 34095.195312 65.822853 175752.28125 67.054909 40896.859375 70.435547 19501.332031 72.04509 333540.75 74.060722 29239.234375 76.039993 114313.671875 76.046959 31301.746094 76.051193 510921.46875 79.054733 27823.630859 81.070488 142123.984375 83.086189 34123.332031 86.287277 20688.695312 90.931084 20582.419922 91.054619 44025.058594 91.692322 19049.244141 92.547752 45547.023438 92.554008 75020.625 93.07048 107711.171875 95.086067 185372.609375 102.055138 62907.527344 105.070236 71216.78125 107.08596 147494.453125 109.101387 123221.6875 116.082062 63926.859375 118.043312 25424.503906 118.04998 1050604.125 119.085922 99806.9375 120.06572 31791.113281 121.101334 159608.046875 123.117058 42405.140625 131.084808 31061.5 131.093369 32523.6875 133.101059 95666.710938 135.116531 183026.84375 143.085434 37057.726562 145.101089 83729.335938 147.116989 109787.3125 149.096268 25579.599609 149.132263 150628.546875 151.111908 53185.148438 157.101364 26554.074219 158.081116 44532.160156 158.882874 27140.052734 159.087494 63540.253906 159.116043 122694.984375 160.061462 58213.0 160.071487 2753332.0 161.132339 97203.992188 163.111511 65349.199219 163.147919 84686.242188 173.13237 43352.042969 175.148148 47371.410156 177.081955 24198.474609 177.086655 20710.097656 177.098007 1173686.125 177.126297 153024.609375 177.164001 25998.175781 185.131577 33636.148438 187.147858 75925.53125 189.163788 48247.144531 191.143539 39081.894531 201.163818 28570.664062 213.163284 70825.507812 215.179932 26836.582031 227.179184 53416.84375 229.195206 24001.115234 241.195114 41175.40625 245.188873 28800.335938 323.269531 110230.023438 341.283905 88486.96875 416.315857 33123.90625 471.357269 423533.09375 517.363342 65387.328125 592.406006 3367835.75 592.505066 55072.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016357954 PEPMASS=592.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-29(33)36-42-15-12-25(32)28(40)41)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25H,4-17,32H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H3,33,35,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1 INCHIAUX=UGXLWLIJKUHKKM-QVTWQCINSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357954 SCANS=526 52.372681 19636.847656 55.054932 16103.695312 56.050049 33467.152344 57.572689 10498.037109 58.04055 27949.96875 60.05637 24324.751953 63.656651 9912.618164 65.665962 11761.557617 65.818977 19270.148438 65.822723 145301.9375 66.198219 9681.87793 67.054817 41323.402344 69.070229 14293.24707 72.045143 219329.65625 73.890617 10907.460938 74.060417 21206.664062 76.039978 121837.414062 76.051201 286960.84375 77.545372 9829.170898 79.054642 16318.504883 81.070427 84192.640625 83.085991 15693.583008 87.893822 12204.449219 91.054314 14150.791992 92.553429 74690.726562 93.07045 82230.546875 95.085991 119443.734375 102.055054 42930.839844 105.070183 81820.984375 107.085823 118951.476562 109.10154 80450.53125 111.080452 14318.954102 116.081833 52391.394531 118.04998 816853.5625 118.062309 16222.913086 119.08567 62435.0 120.06559 36437.902344 120.326973 11806.383789 121.101257 121298.257812 123.116753 28870.455078 131.085327 40730.046875 131.093597 15731.724609 133.101105 96772.234375 135.116592 157429.625 135.580521 10850.707031 144.080383 24848.314453 145.100937 83907.039062 147.116776 98491.164062 149.09581 17882.955078 149.132156 105242.648438 157.100739 33018.101562 158.080994 41492.335938 159.087448 21950.623047 159.116486 97299.304688 160.071411 2123688.25 161.13205 61793.398438 163.111053 53312.40625 163.147919 58302.738281 165.127838 18246.728516 171.116867 21144.138672 172.097092 15890.242188 173.132339 38919.78125 174.091461 17160.09375 175.147873 38705.941406 177.081894 18184.771484 177.097961 664524.4375 177.126328 85156.617188 177.162918 24231.792969 184.097305 14601.480469 185.132477 37955.113281 187.147675 38031.796875 189.163681 40103.160156 191.142929 19685.566406 199.14682 26746.873047 201.162994 32515.833984 203.17923 25268.058594 213.164047 46047.933594 215.179398 37071.105469 217.194443 25519.302734 227.179276 44665.015625 231.173157 26884.169922 241.195541 23722.328125 245.191193 18307.025391 251.915817 12653.700195 302.810577 11563.97168 323.272583 89646.882812 338.257172 15209.636719 341.282104 69564.328125 394.060364 14766.977539 396.333069 12454.825195 398.304901 15122.12207 416.314575 23968.732422 471.357666 355113.28125 517.36554 75486.375 532.346741 21850.242188 533.351196 16270.104492 592.406311 2661663.25 593.405762 20762.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016357955 PEPMASS=592.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-25(28(40)41)12-15-42-36-29(32)33)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25,35H,4-17H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H4,32,33,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1 INCHIAUX=CTPTZKYUKYTQLY-QVTWQCINSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357955 SCANS=527 56.050282 42113.273438 58.040741 34095.195312 65.822853 175752.28125 67.054909 40896.859375 70.435547 19501.332031 72.04509 333540.75 74.060722 29239.234375 76.039993 114313.671875 76.046959 31301.746094 76.051193 510921.46875 79.054733 27823.630859 81.070488 142123.984375 83.086189 34123.332031 86.287277 20688.695312 90.931084 20582.419922 91.054619 44025.058594 91.692322 19049.244141 92.547752 45547.023438 92.554008 75020.625 93.07048 107711.171875 95.086067 185372.609375 102.055138 62907.527344 105.070236 71216.78125 107.08596 147494.453125 109.101387 123221.6875 116.082062 63926.859375 118.043312 25424.503906 118.04998 1050604.125 119.085922 99806.9375 120.06572 31791.113281 121.101334 159608.046875 123.117058 42405.140625 131.084808 31061.5 131.093369 32523.6875 133.101059 95666.710938 135.116531 183026.84375 143.085434 37057.726562 145.101089 83729.335938 147.116989 109787.3125 149.096268 25579.599609 149.132263 150628.546875 151.111908 53185.148438 157.101364 26554.074219 158.081116 44532.160156 158.882874 27140.052734 159.087494 63540.253906 159.116043 122694.984375 160.061462 58213.0 160.071487 2753332.0 161.132339 97203.992188 163.111511 65349.199219 163.147919 84686.242188 173.13237 43352.042969 175.148148 47371.410156 177.081955 24198.474609 177.086655 20710.097656 177.098007 1173686.125 177.126297 153024.609375 177.164001 25998.175781 185.131577 33636.148438 187.147858 75925.53125 189.163788 48247.144531 191.143539 39081.894531 201.163818 28570.664062 213.163284 70825.507812 215.179932 26836.582031 227.179184 53416.84375 229.195206 24001.115234 241.195114 41175.40625 245.188873 28800.335938 323.269531 110230.023438 341.283905 88486.96875 416.315857 33123.90625 471.357269 423533.09375 517.363342 65387.328125 592.406006 3367835.75 592.505066 55072.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016357956 PEPMASS=592.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N5O6/c1-18(4-9-26(37)34-17-27(38)39)22-7-8-23-21-6-5-19-16-20(35-25(28(40)41)12-15-42-36-29(32)33)10-13-30(19,2)24(21)11-14-31(22,23)3/h18-25,35H,4-17H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)(H4,32,33,36)/t18-,19-,20?,21+,22-,23+,24+,25+,30+,31-/m1/s1 INCHIAUX=CTPTZKYUKYTQLY-QVTWQCINSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357956 SCANS=528 52.372681 19636.847656 55.054932 16103.695312 56.050049 33467.152344 57.572689 10498.037109 58.04055 27949.96875 60.05637 24324.751953 63.656651 9912.618164 65.665962 11761.557617 65.818977 19270.148438 65.822723 145301.9375 66.198219 9681.87793 67.054817 41323.402344 69.070229 14293.24707 72.045143 219329.65625 73.890617 10907.460938 74.060417 21206.664062 76.039978 121837.414062 76.051201 286960.84375 77.545372 9829.170898 79.054642 16318.504883 81.070427 84192.640625 83.085991 15693.583008 87.893822 12204.449219 91.054314 14150.791992 92.553429 74690.726562 93.07045 82230.546875 95.085991 119443.734375 102.055054 42930.839844 105.070183 81820.984375 107.085823 118951.476562 109.10154 80450.53125 111.080452 14318.954102 116.081833 52391.394531 118.04998 816853.5625 118.062309 16222.913086 119.08567 62435.0 120.06559 36437.902344 120.326973 11806.383789 121.101257 121298.257812 123.116753 28870.455078 131.085327 40730.046875 131.093597 15731.724609 133.101105 96772.234375 135.116592 157429.625 135.580521 10850.707031 144.080383 24848.314453 145.100937 83907.039062 147.116776 98491.164062 149.09581 17882.955078 149.132156 105242.648438 157.100739 33018.101562 158.080994 41492.335938 159.087448 21950.623047 159.116486 97299.304688 160.071411 2123688.25 161.13205 61793.398438 163.111053 53312.40625 163.147919 58302.738281 165.127838 18246.728516 171.116867 21144.138672 172.097092 15890.242188 173.132339 38919.78125 174.091461 17160.09375 175.147873 38705.941406 177.081894 18184.771484 177.097961 664524.4375 177.126328 85156.617188 177.162918 24231.792969 184.097305 14601.480469 185.132477 37955.113281 187.147675 38031.796875 189.163681 40103.160156 191.142929 19685.566406 199.14682 26746.873047 201.162994 32515.833984 203.17923 25268.058594 213.164047 46047.933594 215.179398 37071.105469 217.194443 25519.302734 227.179276 44665.015625 231.173157 26884.169922 241.195541 23722.328125 245.191193 18307.025391 251.915817 12653.700195 302.810577 11563.97168 323.272583 89646.882812 338.257172 15209.636719 341.282104 69564.328125 394.060364 14766.977539 396.333069 12454.825195 398.304901 15122.12207 416.314575 23968.732422 471.357666 355113.28125 517.36554 75486.375 532.346741 21850.242188 533.351196 16270.104492 592.406311 2661663.25 593.405762 20762.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016357957 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(4-11-31(39)36-20-32(40)41)26-8-9-27-25-7-6-23-19-24(35-17-14-22-5-10-29(37)30(38)18-22)12-15-33(23,2)28(25)13-16-34(26,27)3/h5,10,18,21,23-28,35,37-38H,4,6-9,11-17,19-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,33+,34-/m1/s1 INCHIAUX=JEZCMIUOFFLQBG-AUYOZAAXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357957 SCANS=529 55.054932 54594.042969 58.08506 15453.642578 63.095249 13610.904297 63.262249 56690.121094 63.265911 485949.78125 67.055023 122287.742188 68.40229 14109.614258 69.070457 41332.695312 76.039917 453446.78125 79.054764 91522.5 81.066071 30530.398438 81.070473 368841.375 83.049332 20475.912109 83.086273 86409.695312 85.065033 27724.576172 91.05471 377296.59375 92.550087 124546.304688 92.556259 37281.367188 93.070312 328787.5 95.085983 511553.03125 95.092171 25022.603516 97.101486 35330.597656 105.070251 257239.640625 107.04921 30678.136719 107.085793 561820.875 109.065002 77144.851562 109.101486 341051.15625 111.080498 51426.011719 112.075996 53558.769531 112.658661 16479.261719 117.070068 41296.308594 119.049301 258213.4375 119.085571 244565.9375 121.065338 25477.980469 121.101273 507463.15625 123.080513 43955.863281 123.116783 140969.9375 125.096169 27309.869141 131.085342 150872.046875 133.091324 23289.890625 133.101151 407227.09375 135.043716 50065.765625 135.080261 44529.039062 135.106247 18105.046875 135.116684 574036.625 135.127304 21284.863281 136.047516 27618.189453 137.059555 4348989.0 137.095215 38728.984375 137.132446 30853.197266 138.091019 41466.554688 142.345703 27134.320312 143.085373 65498.765625 143.928864 18503.480469 144.080811 28482.109375 145.101089 259573.78125 147.116623 296524.4375 149.095963 64197.125 149.132324 435033.25 151.111786 123297.992188 151.543167 17227.210938 152.070572 75621.570312 154.07341 31795.759766 154.086075 846577.0625 157.101334 92766.851562 158.080887 193535.515625 159.116745 367683.46875 159.129074 33833.324219 161.094772 17179.412109 161.132339 291707.6875 163.111557 177246.765625 163.147873 230956.625 165.127335 59539.867188 171.116394 76571.609375 172.096542 51157.078125 173.132248 196505.671875 174.05542 22927.898438 175.112381 25367.951172 175.147675 185107.6875 177.12706 509781.75 177.162292 87742.351562 179.14325 24936.435547 184.097275 35845.84375 185.13176 88141.015625 186.113022 35559.417969 187.1483 184819.4375 189.127792 21870.447266 189.163437 127516.210938 191.142365 113321.046875 198.111115 19200.929688 199.147873 99633.820312 201.163712 133995.359375 202.085571 23019.433594 203.142868 22733.498047 203.179276 120477.03125 205.158401 59425.320312 212.128494 20178.125 213.163361 156059.4375 215.180008 93685.554688 217.159271 47612.285156 217.195435 93367.265625 219.174713 37067.628906 226.1436 26295.861328 227.178406 132784.53125 227.272812 19192.796875 229.194946 46066.5 231.174896 62998.96875 231.209305 27187.955078 233.188416 24092.601562 238.142807 43683.117188 240.159561 37340.230469 241.194672 128507.789062 243.211212 50697.164062 245.190491 52839.007812 252.159073 57208.226562 254.176407 20677.935547 259.205597 32552.673828 264.050049 22483.59375 266.174408 29837.447266 275.174866 20785.242188 306.206055 21256.482422 308.217834 20736.78125 323.272797 389677.03125 341.28299 296025.78125 342.28537 21760.572266 385.957672 22304.238281 416.315094 163374.09375 433.342255 142948.265625 445.342651 31457.259766 494.362396 43146.761719 548.144409 21942.136719 569.297729 47977.785156 569.394165 8724373.0 570.400635 127085.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357958 PEPMASS=569.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O5/c1-21(4-11-31(39)36-20-32(40)41)26-8-9-27-25-7-6-23-19-24(35-17-14-22-5-10-29(37)30(38)18-22)12-15-33(23,2)28(25)13-16-34(26,27)3/h5,10,18,21,23-28,35,37-38H,4,6-9,11-17,19-20H2,1-3H3,(H,36,39)(H,40,41)/t21-,23-,24?,25+,26-,27+,28+,33+,34-/m1/s1 INCHIAUX=JEZCMIUOFFLQBG-AUYOZAAXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357958 SCANS=530 52.849339 11970.126953 55.054932 28642.105469 57.157249 10516.000977 63.262169 42716.539062 63.265869 283363.625 67.054947 93767.976562 69.070473 21710.505859 76.036247 21973.125 76.040024 312729.34375 79.054932 68395.125 81.070457 269060.5625 82.759453 14916.231445 83.086029 70029.070312 85.06514 31036.65625 89.291107 13435.805664 91.054718 296430.3125 92.550468 100643.90625 93.070381 187526.03125 95.08036 27109.3125 95.085938 323541.1875 97.065224 17842.457031 97.101707 22035.195312 104.001732 13092.930664 105.070152 196681.859375 107.085823 367219.46875 109.064583 40840.417969 109.101387 234782.703125 111.117012 15929.402344 112.0756 20850.078125 117.069801 13572.948242 119.049301 256849.046875 119.085579 187908.078125 121.06498 52582.207031 121.10128 401163.28125 121.110077 18776.253906 123.080772 29358.1875 123.117104 70757.5 125.096024 23012.074219 130.065598 23128.525391 131.085358 105233.054688 133.10112 249960.640625 135.080643 28592.619141 135.116684 358458.6875 137.059555 4155089.5 137.094772 28146.175781 137.132004 25349.333984 138.091553 30541.193359 139.112289 19293.076172 142.345291 13917.676758 143.085541 40648.070312 143.994232 14929.699219 144.080353 28095.912109 145.101074 184954.09375 147.116745 231978.734375 149.096039 33223.203125 149.13237 276952.25 151.111435 73483.554688 154.086044 948339.375 157.101334 48093.117188 158.081024 153728.25 158.093658 23522.394531 159.116699 279329.5625 161.132263 217640.640625 161.144653 21358.039062 163.111343 144019.953125 163.147919 169500.125 165.127457 49532.6875 171.116943 86500.742188 172.097198 33942.875 173.132462 125680.148438 174.091019 31209.935547 175.110992 23514.113281 175.147552 131014.421875 177.127151 342230.625 177.163498 60541.476562 179.142899 33105.847656 184.097488 24879.958984 185.132446 66071.171875 186.111923 23128.792969 187.14827 128152.492188 189.163422 95002.1875 191.142563 123786.25 197.133331 18381.765625 199.147537 63213.371094 200.128937 15062.542969 201.163376 74144.429688 202.086746 26818.417969 203.179749 105303.21875 205.158432 54619.027344 211.148621 23188.255859 212.127258 23367.689453 213.163177 139143.25 215.178848 71404.039062 217.159592 34154.234375 217.195114 54201.351562 219.173416 29367.996094 226.143692 23702.613281 227.179016 114335.578125 229.194824 29933.572266 231.174271 51312.449219 233.189819 18687.259766 238.142685 24929.091797 240.160461 38258.546875 241.195053 80076.984375 243.210938 30051.847656 245.18959 28929.09375 252.160049 61696.835938 253.192154 19765.652344 259.205902 40296.664062 266.17511 15762.900391 267.21106 27037.101562 299.274017 18759.089844 319.153412 24770.298828 323.27243 256570.734375 341.283356 247985.328125 379.134216 17892.142578 416.316071 141310.71875 445.340118 20589.835938 491.145905 15240.008789 551.382874 31498.375 569.394836 5029935.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357959 PEPMASS=519.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1 INCHIAUX=AJGMALLWSBMMPP-XVWPNRGDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357959 SCANS=531 51.027451 2930.960205 55.05497 6981.42041 55.707249 3219.406006 57.44434 3006.49707 57.708179 4510.32373 57.710251 4186.310059 57.712601 6540.620117 57.71571 25334.736328 64.79232 2600.655029 67.054848 13212.263672 69.070389 5202.953613 70.065933 4644.141113 72.044884 14930.371094 74.092903 5364.936035 74.097153 128387.25 74.101288 2852.896729 75.100281 9043.129883 76.039948 38659.089844 76.424973 3051.847168 79.054871 8133.390625 81.07045 39656.515625 82.073837 3811.575439 83.086021 6710.807617 85.064949 7394.771484 85.922852 3163.965088 86.060287 7425.15625 87.044434 4299.424316 88.039703 9908.911133 90.766029 2891.53833 91.054878 9444.540039 92.547623 7473.967285 92.553787 15837.952148 93.07032 33343.238281 95.085991 43541.835938 96.089088 4716.871094 99.044342 21994.958984 100.076027 64132.386719 101.060371 6006.166992 101.079163 14542.496094 103.08725 3367.559082 104.070732 9784.191406 105.070129 42199.984375 107.079231 3308.52002 107.085861 52235.320312 108.089142 5279.623047 109.064873 6879.295898 109.101402 27500.232422 110.105019 2992.614746 111.080513 13481.355469 111.722488 2701.622803 112.075981 6405.820801 112.440277 2859.391602 117.069794 9786.083984 119.085777 45822.644531 120.089104 4059.820068 121.093513 3732.901611 121.10141 54397.011719 123.080292 12824.793945 123.116821 14094.179688 125.060173 4552.820312 125.095879 11557.988281 127.075333 4926.491699 128.107391 6176.110352 129.069229 5109.175781 130.06517 4256.894531 131.085648 28372.160156 133.100952 52081.722656 134.904663 3130.193359 135.07991 7463.586914 135.116791 61468.335938 136.120239 4858.11377 137.095825 12220.745117 137.132019 5016.404785 139.075607 5090.371094 142.122101 8660.899414 143.07399 5770.500488 143.085205 21106.785156 144.068756 4257.638184 144.080658 153877.21875 144.092056 8038.009766 145.100983 46995.195312 147.079147 4562.124512 147.116669 73408.820312 148.12027 7085.463379 149.095657 9529.865234 149.132294 34275.34375 151.111404 13377.853516 153.090866 8156.147949 155.085236 7176.404785 156.065735 6358.629395 156.138199 82608.117188 157.101044 28712.150391 157.14151 21534.074219 158.081039 35443.0625 159.116623 56759.375 161.095428 7911.412598 161.107498 5149.755371 161.132355 33133.011719 163.111526 29357.134766 163.147766 14227.453125 165.127487 3848.597656 166.122421 3574.515869 167.106262 3701.793213 169.100739 12871.893555 170.153473 11613.585938 171.116379 24528.689453 171.156769 5577.299805 173.096344 4290.326172 173.132339 27701.703125 174.091187 23129.185547 175.111252 22362.291016 175.148163 12616.658203 177.112885 4638.425293 177.127213 48062.433594 182.15274 4874.924316 183.11644 14134.34082 183.156708 3882.294434 184.169174 4385.200684 185.132095 27014.314453 185.171677 4434.779297 187.112228 4329.470703 187.147705 20118.923828 189.126862 23990.783203 189.163284 8922.52832 191.14241 9564.444336 195.116806 9153.235352 195.137299 9267.061523 196.170517 4281.630859 197.132111 24730.224609 199.111206 5436.714355 199.148148 22480.787109 201.126877 4456.533203 201.163681 9408.881836 203.142685 8783.723633 207.137329 8561.55957 209.132202 12737.085938 210.184814 7011.319336 211.147751 32898.496094 213.128876 6445.646973 213.164215 18642.550781 215.142746 10821.063477 215.179214 11325.169922 217.15834 8889.917969 217.192627 4377.937988 221.131683 4062.057373 223.147934 9081.543945 224.199234 6373.834961 225.126648 5935.717285 225.163193 14078.270508 227.141907 7240.171875 227.178925 12092.358398 227.218307 4118.604492 229.158966 6250.190918 233.153519 26543.726562 235.168686 6209.144043 236.200546 7163.421387 237.163696 7837.802734 238.14296 11538.316406 239.142151 4154.568359 239.179398 16802.177734 243.138153 3562.746826 243.174088 5888.507324 247.168488 10954.945312 249.184723 3694.358154 250.215927 13911.775391 251.178131 5836.400391 252.16037 9677.671875 252.228485 5152.135742 253.157211 5859.562988 253.195114 3750.150879 255.173615 4681.064941 255.209885 3999.266113 261.18573 5905.085449 264.158478 10550.394531 273.221344 5573.818848 279.175293 3973.931641 293.225189 8269.708008 307.24292 9467.291992 311.237793 6444.313477 317.22522 17728.945312 325.216003 3826.859619 325.250977 11532.666992 329.24762 4868.80957 334.301636 4619.02832 335.236969 72803.289062 348.25235 5071.55957 353.201813 5159.546387 353.246704 137185.4375 357.278198 3866.723145 358.30777 5473.378906 371.257355 56464.488281 372.331329 4644.913086 382.274841 9581.992188 388.320831 68664.320312 389.269928 3609.641602 400.286926 23735.625 408.326569 3904.873291 410.267883 23336.146484 414.372742 85071.710938 415.376892 50157.75 416.333374 3204.013184 416.379089 135390.65625 418.293091 5097.645996 426.334839 14558.386719 428.278595 65961.84375 446.233093 5628.974609 446.290161 61872.363281 446.352631 7312.543457 457.416565 8089.084473 483.356445 5177.789551 493.414276 10250.496094 501.364014 69208.460938 517.436707 6327.986328 519.381165 156480.75 519.44043 415520.625 545.431335 7073.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016357960 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1 INCHIAUX=AJGMALLWSBMMPP-XVWPNRGDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357960 SCANS=532 51.989311 3320.245117 55.055099 4484.453613 57.70842 5328.804199 67.028374 2760.702393 67.054733 4004.148438 74.092918 4716.471191 74.097122 104804.9375 76.040047 36768.472656 77.395309 2809.762939 79.054787 5837.462891 81.070534 21654.566406 82.557327 3356.430176 83.086288 4247.55957 85.065224 8864.408203 91.054604 10595.629883 92.554001 16498.988281 93.070351 25295.082031 95.085861 35371.550781 97.064903 7000.471191 100.075958 12890.666992 105.070122 31840.988281 107.085709 42520.570312 109.064957 8788.164062 109.101601 17605.794922 110.097168 3340.419678 111.080551 9829.451172 112.076073 7611.138184 116.508492 2944.443115 117.069992 4628.750488 119.085648 40999.878906 121.064903 4260.17041 121.101311 33432.773438 123.08062 20999.916016 123.116577 8717.007812 125.059692 9196.704102 125.096283 8171.694336 128.10701 3652.535156 129.069916 8155.869141 131.085449 27201.976562 133.101318 45349.390625 135.079468 4656.394043 135.116714 32073.892578 137.095718 9984.720703 139.075577 5575.865723 141.070053 4931.710449 143.085831 22493.244141 144.080627 21366.943359 145.101151 46504.246094 147.116501 57949.011719 149.095535 7156.575684 149.132507 21780.736328 151.075073 4365.733398 151.111526 10514.204102 155.085373 9410.52832 156.065521 7318.881836 156.138168 11819.212891 157.101105 31229.699219 158.080765 34797.609375 159.116837 50262.441406 161.096054 9521.882812 161.132202 37622.796875 163.111359 29772.291016 163.147339 9749.432617 165.089401 3572.599854 169.100891 15943.160156 170.153885 5008.370605 171.116562 37028.527344 173.095093 4127.350586 173.132172 41103.378906 175.111496 27647.017578 175.147781 14289.167969 177.126984 25815.150391 181.101486 6324.770508 181.122131 6402.625 183.116653 19851.275391 185.132309 36707.246094 187.112366 5672.043457 187.147568 21395.986328 189.127472 21347.271484 189.164658 8061.202637 191.142563 12418.386719 195.116562 5698.217285 197.132156 22116.964844 199.147903 34888.910156 201.127502 4207.979004 201.162857 16315.8125 203.141968 17413.240234 206.393021 3928.307617 207.137863 6371.86084 209.132111 12191.551758 211.035675 5379.321777 211.147217 26675.152344 213.127701 3296.307129 213.163254 14810.103516 215.142075 7535.433594 215.178864 10858.961914 217.158203 19463.177734 219.137466 3601.266113 221.130859 6601.371094 223.147263 11548.507812 225.163574 11761.821289 226.142807 6757.496094 227.14299 8259.243164 227.179245 3989.255127 229.158463 4552.891113 231.175171 4539.092773 233.153458 5869.92334 237.163605 7372.394043 238.143204 12501.366211 239.14241 3872.588867 239.180222 6852.058594 241.158066 6011.713379 241.195175 4573.09375 243.173721 14113.436523 249.162109 5370.562988 250.141632 5508.065918 251.143494 6099.710938 252.157166 4968.26123 253.157043 3542.867432 253.195389 7497.32959 255.173264 6126.630859 257.544708 3647.50415 263.178162 7304.934082 264.15863 6581.880859 265.193756 5373.375977 267.210876 15479.974609 269.191559 5315.539551 273.220123 5000.108398 279.17453 4602.785156 281.189026 19964.941406 285.220703 21880.753906 287.1987 10412.226562 291.209167 4953.780762 292.190491 4047.624756 293.188599 4166.063965 293.225708 10559.78125 299.199768 15138.260742 307.241211 4042.178711 309.220734 6155.811035 310.36554 3212.094238 311.235901 10742.27832 317.227081 5977.001465 319.240814 7938.501953 325.251556 8183.90625 329.247833 4893.839355 335.236542 50044.757812 337.251495 15317.72168 339.266968 3788.414307 353.202545 3909.323975 353.246796 109198.03125 355.263031 7622.837891 360.252197 42066.082031 371.257202 53653.136719 386.2677 5227.789551 400.284149 14320.527344 401.314423 19217.923828 402.299896 6782.759277 410.268921 27371.455078 414.372253 15297.813477 415.374695 4415.583984 418.294434 9393.458984 428.279694 102376.742188 429.303558 5133.662598 444.34668 9880.381836 445.752014 3759.743164 446.289764 105039.664062 461.409088 4953.905762 473.334595 14202.472656 481.983093 4231.291016 501.369385 9375.689453 519.381226 104853.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016357961 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1 INCHIAUX=AJGMALLWSBMMPP-XVWPNRGDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357961 SCANS=533 50.240471 2642.633789 55.7033 2803.552246 60.358929 2239.907959 72.081078 4741.835938 74.097183 25122.09375 76.039757 10070.368164 79.054703 3003.989502 81.070267 9507.729492 90.378571 2468.729736 90.82618 2719.56958 91.05481 7563.85791 92.551773 20028.732422 93.070221 11709.026367 94.344757 3304.940186 95.085953 6944.980469 98.385391 3032.836182 100.076172 13199.938477 105.069946 12012.608398 107.08606 13195.066406 109.101723 7064.490234 111.080063 3021.856934 116.07048 12515.256836 119.085228 13306.368164 121.101097 11771.338867 123.11702 3896.868164 130.06488 5993.520508 131.085114 9892.083984 133.101044 11496.554688 135.117172 6146.904785 137.094971 4225.782715 143.085571 4423.208984 144.080658 31691.617188 145.083572 4740.572266 145.100815 10561.529297 147.117081 13295.491211 149.132217 5899.58252 155.085556 4458.927734 156.138428 15879.011719 157.101562 8389.6875 158.059799 12762.175781 158.080704 7021.130371 159.116486 22276.125 160.07486 3471.354004 161.132355 16228.976562 163.111786 4849.307617 168.101761 6824.989746 171.116653 4947.233398 173.132187 12871.311523 174.090607 5210.666992 175.11174 4005.661133 175.147461 4532.620605 177.126877 9566.488281 183.116287 5471.600098 184.074692 3686.217041 185.132034 8365.311523 187.148376 3447.541504 189.126877 5023.430176 195.118011 3141.505127 197.132004 4943.186035 198.022903 3161.946533 199.147919 5979.376465 209.132431 5184.489258 211.146805 3941.796387 213.164108 5034.13916 215.179596 4489.479004 225.162384 3907.770508 237.163788 3263.45874 293.225006 2921.244629 319.241119 6613.547363 329.244934 3352.728027 335.236267 3920.825439 337.250549 6704.035156 353.247314 6964.737305 354.278931 3135.079834 362.245087 4265.535156 374.467499 3233.204102 380.257477 6748.240234 398.341827 4564.630371 404.279694 19991.011719 408.330048 4410.159668 412.284424 5579.5625 426.33432 11706.014648 429.308929 3632.084229 441.081604 3235.78418 444.347076 52098.234375 501.327881 63226.773438 519.319153 12650.202148 519.390625 40364.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016357962 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1 INCHIAUX=AJGMALLWSBMMPP-XVWPNRGDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357962 SCANS=534 50.21825 125255.882812 50.837448 126759.40625 54.469959 139180.421875 55.054981 183347.125 56.70536 148803.65625 57.705502 425999.15625 57.708611 2134081.25 65.824829 158862.421875 67.05484 350951.96875 69.034073 572330.4375 76.039963 2009831.25 79.054832 320575.71875 81.070442 1791541.625 83.049332 190946.28125 83.08596 530552.3125 86.060547 2353839.5 87.039574 293299.875 87.044594 4115411.75 91.054573 427808.8125 92.548317 576956.5625 92.554878 548502.75 93.070503 1214501.5 95.086014 2117290.0 104.064247 361599.6875 104.070908 5680683.5 105.070091 904075.0625 107.085739 2576950.25 109.10144 1628762.625 119.085777 1077973.125 121.101257 2169120.5 123.080833 416791.65625 123.11673 463533.0 131.085373 525166.3125 133.100739 1755364.25 135.116714 3032461.25 136.930405 199123.5 137.096497 305944.5 145.101212 1259987.0 147.116653 1573129.125 149.096634 225671.640625 149.132431 1949566.875 151.11171 385358.28125 156.768616 174473.5 157.101089 418014.46875 158.08136 1093583.0 159.116837 1463663.25 161.132187 1362195.0 163.111572 780278.0 163.148087 1181114.625 164.139069 179325.0625 165.128113 391602.25 171.116974 467785.71875 172.096939 329909.65625 173.132446 676064.875 175.112762 196230.96875 175.148056 1026443.4375 177.127258 2188036.75 177.163254 482108.78125 179.14267 230782.96875 185.132034 414854.3125 187.147202 804358.25 188.999527 174681.734375 189.163773 744335.125 191.143219 973057.625 199.147934 538918.625 201.163635 754678.9375 203.179214 575623.75 203.294785 212503.0625 213.163879 658641.625 215.179276 744095.25 217.159454 212619.515625 217.194611 498825.875 219.174591 230974.359375 226.144211 328420.40625 227.179169 755684.1875 231.17572 407410.65625 231.208801 268746.1875 240.160553 191606.59375 241.194992 643812.625 245.190857 184753.4375 252.159058 244032.09375 259.206116 219860.03125 267.210571 231435.640625 299.272003 278203.78125 323.272156 2237036.25 341.283173 1785902.375 402.516541 228130.09375 416.315704 806501.25 519.378723 39347840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357963 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-19(6-11-26(33)32-18-28(36)37)23-9-10-24-22-8-7-20-17-21(31-16-4-5-27(34)35)12-14-29(20,2)25(22)13-15-30(23,24)3/h19-25,31H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20-,21?,22+,23-,24+,25+,29+,30-/m1/s1 INCHIAUX=AJGMALLWSBMMPP-XVWPNRGDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357963 SCANS=535 51.551331 61367.699219 55.055038 139730.34375 57.705521 169589.78125 57.708599 1512957.125 58.065788 132888.34375 67.054947 287593.8125 69.034027 171137.21875 69.070633 145463.078125 76.039978 1239867.375 79.054733 286099.71875 81.070457 949120.125 83.085991 263740.28125 85.065331 141932.96875 86.056023 85472.71875 86.060608 798248.25 87.044601 1447195.875 91.054611 183457.5 92.551323 467212.15625 93.070442 830690.4375 95.085991 1362144.5 97.101372 92382.71875 104.064293 158625.296875 104.070938 2782181.5 104.33606 81787.96875 105.069992 505412.40625 107.0858 1584020.0 109.101486 996724.9375 109.576538 75250.554688 111.08046 94519.265625 111.283623 78105.96875 119.085701 640962.6875 121.10128 1518138.625 123.080528 193982.390625 123.116707 146933.0625 129.842422 115113.898438 131.085434 360121.0 133.101059 944488.75 135.116699 1808628.5 137.096161 91132.53125 137.132233 113780.890625 138.555832 74087.4375 143.08548 149679.703125 144.044113 121869.101562 145.101013 725331.6875 147.116776 959887.3125 149.095657 125418.53125 149.132385 1078344.375 151.111633 258827.84375 152.106537 88093.789062 157.101364 219475.765625 158.080963 673225.8125 159.116653 975883.875 161.132294 929481.5625 163.111862 455755.6875 163.147766 815014.9375 165.127365 183851.625 171.116486 181359.234375 172.095505 155431.09375 173.132584 594363.5625 175.14772 449900.125 177.127213 1492495.0 177.16333 339458.21875 184.096924 75143.171875 185.133133 156404.421875 186.112534 80632.453125 187.147797 614020.25 189.126755 117479.484375 189.163773 757884.5625 191.142746 385593.15625 198.112259 162522.6875 199.148148 365081.34375 201.163742 326562.625 203.142975 128759.601562 203.179184 407314.875 205.158691 188032.140625 212.127762 138096.4375 213.163223 639923.375 215.179382 306280.1875 217.157593 97228.28125 217.194946 289810.3125 219.174179 125935.34375 227.179123 415829.90625 229.195068 156185.34375 231.174026 240087.75 238.145081 112900.023438 240.158798 148686.109375 241.194717 348395.375 243.211288 94532.132812 245.190155 190372.890625 252.159073 190099.78125 255.211716 93853.1875 259.205994 170118.734375 282.877136 82315.210938 323.272644 1025650.5625 341.283569 935316.75 416.314667 291384.96875 433.343109 94388.257812 444.347717 347047.59375 519.378601 28858928.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357964 PEPMASS=527.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1 INCHIAUX=RSPZPAOBFNDVOM-GFCARRCMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357964 SCANS=536 54.320721 404767.875 55.05497 571630.3125 58.59618 1451635.125 58.599369 10387892.0 59.01469 369697.28125 66.52639 355315.5 67.054817 1046120.625 68.050171 1145927.875 76.039909 3529741.5 77.963249 375622.84375 79.054749 1206596.375 81.070396 3922277.25 83.060944 10391458.0 83.08606 1141225.75 91.054466 649760.75 92.551842 2792949.5 93.070358 3426258.25 95.060806 55106516.0 95.085899 5123978.0 101.850952 399872.6875 101.857559 474825.5625 103.471298 420314.15625 105.070053 2074886.5 107.085823 5434981.5 109.065193 464088.625 109.101219 4028250.25 110.071518 703041.25 111.080513 465745.53125 112.087151 73234304.0 119.085747 2093447.625 121.101151 4869817.0 123.080719 624816.625 123.116867 1256193.5 125.096779 614862.8125 131.085678 1172166.25 131.16011 435749.8125 131.84642 780086.8125 133.101059 3192985.5 135.079697 598897.3125 135.116791 5860832.0 137.096191 447935.53125 137.13327 560236.625 138.090836 547107.375 145.100662 2191323.25 147.116379 3434520.0 149.132339 3714424.5 151.111542 801018.6875 157.100784 993886.125 158.080826 983320.25 159.11673 3152843.75 161.132523 2435025.5 163.111771 1616500.75 163.148178 2370858.0 165.127228 531490.8125 171.115906 753659.6875 173.132782 1552027.25 175.111267 471092.90625 175.147766 665055.6875 177.127075 4468878.5 177.164383 685733.8125 179.143143 489657.65625 185.905914 435698.6875 187.148117 1793244.875 189.163834 1265976.625 191.14267 975549.625 199.14801 1451180.5 201.163742 1131377.375 203.179337 1211699.0 213.163483 1184949.875 215.178192 1064079.625 217.195358 565759.625 227.178879 873417.625 279.196411 410370.78125 308.446533 489542.0625 323.272339 2105679.25 341.283539 1225475.25 350.385651 495970.96875 416.316345 653261.4375 418.944702 440969.15625 445.344482 1414245.75 447.602539 481142.9375 452.36087 841880.375 471.054474 507099.4375 509.384705 440292.46875 527.23114 1463502.125 527.39502 198181056.0 527.561401 1732172.5 528.396851 811868.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016357965 PEPMASS=527.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1 INCHIAUX=RSPZPAOBFNDVOM-GFCARRCMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:4425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357965 SCANS=537 53.967121 2247.256592 58.599121 6461.332031 58.945179 2113.843506 75.037361 2546.188965 76.039948 2984.058594 83.06086 5808.885742 89.111816 2728.166504 92.550301 14163.518555 93.157944 2469.175781 95.060753 21206.517578 112.087189 37101.441406 145.101929 2821.079102 149.132477 3012.743164 414.938507 2894.164062 466.801392 3326.193848 488.656219 4554.717773 527.394836 141269.71875 527.454651 3669.912842 532.444092 3137.510986 END IONS BEGIN IONS TITLE=CCMSLIB00016357966 PEPMASS=549.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O3/c1-20(4-9-28(36)34-18-29(37)38)25-7-8-26-24-6-5-21-16-22(33-15-12-23-17-32-19-35-23)10-13-30(21,2)27(24)11-14-31(25,26)3/h17,19-22,24-27,33H,4-16,18H2,1-3H3,(H,32,35)(H,34,36)(H,37,38)/t20-,21-,22?,24+,25-,26+,27+,30+,31-/m1/s1 INCHIAUX=RSPZPAOBFNDVOM-GFCARRCMSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357966 SCANS=538 61.038559 4893.307129 61.041809 16197.40625 70.065849 3222.238525 76.039993 6403.699219 82.857452 2628.226562 86.913116 2879.003418 90.948143 2755.986328 92.54953 10530.629883 95.085953 4974.269531 105.070007 17556.371094 107.085953 4112.177734 112.087181 6061.435547 120.065788 7023.658203 121.064987 3959.261475 123.081093 2872.930176 131.085236 3059.05835 132.06517 6714.346191 144.080673 17502.039062 145.101349 4987.813477 147.117355 3715.006348 159.116959 6236.698242 160.075302 12486.802734 161.132111 4199.95752 167.632782 2970.266113 174.09079 20318.054688 241.927643 2985.032227 355.264679 3606.996094 363.235229 3448.518555 381.242645 5945.411621 406.141388 4530.308594 456.271118 5735.964355 473.362396 6710.748535 474.34549 35635.816406 487.377228 7648.20752 531.341309 11100.869141 549.376404 310918.71875 549.467163 5495.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016357967 PEPMASS=604.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-27(30(42)43)6-4-5-17-36-31(34)35/h20-27,38H,4-19H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H4,34,35,36)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=SAQIJTQJHUHABX-BVYNPBGXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357967 SCANS=539 60.056271 16967.658203 66.536079 11327.635742 67.054787 27151.484375 67.156181 22372.107422 67.16021 167958.984375 69.034409 11869.051758 76.03994 79872.640625 79.054741 12282.02832 81.070541 72656.054688 83.086243 22247.449219 84.081337 491424.0625 85.065483 77845.023438 86.060669 85810.414062 86.097 141661.84375 87.044907 13013.837891 91.054619 18080.308594 92.529747 14444.225586 92.548927 41050.347656 93.07029 47290.558594 95.08596 94535.914062 102.091614 26360.953125 104.070717 18239.408203 105.07019 52830.671875 107.085861 94120.085938 109.10154 75351.835938 111.092056 36264.757812 112.075897 78649.757812 117.070168 13409.012695 119.086014 39112.035156 121.101303 82993.953125 123.080162 13845.189453 126.102509 126010.40625 127.086746 25679.787109 128.118164 159315.9375 129.102493 46393.003906 130.086105 168231.265625 131.08519 22746.367188 132.065643 63766.613281 133.101318 65911.75 135.116776 111059.609375 136.087234 24267.611328 144.081131 29815.734375 144.113037 1474506.875 145.100998 44234.101562 145.144608 31364.074219 147.116806 65814.234375 149.132141 85607.132812 150.019806 13697.866211 154.08606 101607.742188 154.098053 36311.230469 157.100983 23130.791016 158.080872 29472.875 159.116699 62063.894531 160.075394 21441.363281 161.132599 52457.679688 163.11116 31834.8125 163.147964 54353.332031 172.096481 275543.1875 172.108444 180034.328125 173.132324 42991.832031 174.091476 45970.738281 177.127396 75849.054688 177.163925 15676.745117 187.14801 24595.326172 189.134933 170411.0625 189.163208 27236.222656 191.143158 18234.664062 201.163818 20439.160156 203.178513 15031.945312 210.130493 13834.141602 213.164124 37704.695312 215.179611 18412.453125 227.180405 37499.722656 240.160522 13111.338867 250.600983 13327.506836 323.272705 82136.242188 341.282898 67293.976562 416.314575 22884.595703 501.408173 18522.837891 529.415649 21638.431641 544.414795 30350.572266 545.397278 20253.859375 553.511597 13765.650391 560.451904 57463.800781 587.418701 18381.505859 604.238159 20459.597656 604.442139 3215855.75 605.44281 21388.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016357968 PEPMASS=604.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-27(30(42)43)6-4-5-17-36-31(34)35/h20-27,38H,4-19H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H4,34,35,36)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=SAQIJTQJHUHABX-BVYNPBGXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357968 SCANS=540 54.74514 26004.40625 60.056229 67333.117188 67.054817 80240.703125 67.15625 79167.273438 67.16021 379683.5 69.070503 30419.988281 70.002487 29139.419922 76.039993 164895.734375 81.070351 143801.265625 83.086258 32763.943359 84.076263 70303.640625 84.08136 1386012.25 85.065353 183180.203125 86.097 454727.3125 86.175629 27925.056641 91.662369 28294.701172 92.547897 73918.953125 92.554298 150914.828125 93.07032 123332.734375 95.085861 157966.703125 97.076447 37509.238281 101.09433 33762.824219 102.091743 72824.445312 105.070221 103986.75 107.085831 225735.53125 109.101463 173847.15625 111.091797 120886.25 112.075844 206885.71875 119.085632 95555.28125 121.101479 185457.796875 123.116623 45716.621094 126.10257 367848.1875 127.086777 52056.265625 128.118301 577259.1875 129.101929 77142.851562 130.086227 499618.75 131.085373 62374.976562 133.101517 141105.015625 135.116791 240971.515625 136.086761 64704.496094 136.09726 30265.029297 144.081589 30033.400391 144.113037 3535545.25 145.101212 72837.804688 145.144638 169432.5625 147.116989 168312.890625 149.096161 46845.503906 149.132416 173051.359375 151.108841 33945.429688 151.271484 28151.357422 154.097031 151966.578125 155.081909 66467.453125 157.100662 45230.105469 158.081604 76336.507812 159.11647 132607.28125 161.132233 69374.929688 163.111496 88848.492188 163.147827 76908.679688 171.117157 35583.292969 172.107758 649278.375 173.132034 83583.9375 175.147736 41262.886719 177.127304 211068.453125 177.163406 29055.416016 185.131638 44824.65625 187.147461 50044.90625 189.134476 792246.8125 189.163223 72251.65625 191.14241 46123.765625 201.162903 46057.253906 213.163147 83064.21875 217.193756 48950.277344 227.179306 42282.457031 323.273163 117271.648438 341.283813 91480.242188 412.818359 42438.800781 501.406158 66479.445312 560.450928 204786.296875 587.417847 80075.742188 604.442383 7135557.0 605.445435 76547.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357969 PEPMASS=604.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-31(35)36-17-5-4-6-27(34)30(42)43/h20-27H,4-19,34H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H3,35,36,38)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=XNWXUIUGTBVYJP-BVYNPBGXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357969 SCANS=541 60.056271 16967.658203 66.536079 11327.635742 67.054787 27151.484375 67.156181 22372.107422 67.16021 167958.984375 69.034409 11869.051758 76.03994 79872.640625 79.054741 12282.02832 81.070541 72656.054688 83.086243 22247.449219 84.081337 491424.0625 85.065483 77845.023438 86.060669 85810.414062 86.097 141661.84375 87.044907 13013.837891 91.054619 18080.308594 92.529747 14444.225586 92.548927 41050.347656 93.07029 47290.558594 95.08596 94535.914062 102.091614 26360.953125 104.070717 18239.408203 105.07019 52830.671875 107.085861 94120.085938 109.10154 75351.835938 111.092056 36264.757812 112.075897 78649.757812 117.070168 13409.012695 119.086014 39112.035156 121.101303 82993.953125 123.080162 13845.189453 126.102509 126010.40625 127.086746 25679.787109 128.118164 159315.9375 129.102493 46393.003906 130.086105 168231.265625 131.08519 22746.367188 132.065643 63766.613281 133.101318 65911.75 135.116776 111059.609375 136.087234 24267.611328 144.081131 29815.734375 144.113037 1474506.875 145.100998 44234.101562 145.144608 31364.074219 147.116806 65814.234375 149.132141 85607.132812 150.019806 13697.866211 154.08606 101607.742188 154.098053 36311.230469 157.100983 23130.791016 158.080872 29472.875 159.116699 62063.894531 160.075394 21441.363281 161.132599 52457.679688 163.11116 31834.8125 163.147964 54353.332031 172.096481 275543.1875 172.108444 180034.328125 173.132324 42991.832031 174.091476 45970.738281 177.127396 75849.054688 177.163925 15676.745117 187.14801 24595.326172 189.134933 170411.0625 189.163208 27236.222656 191.143158 18234.664062 201.163818 20439.160156 203.178513 15031.945312 210.130493 13834.141602 213.164124 37704.695312 215.179611 18412.453125 227.180405 37499.722656 240.160522 13111.338867 250.600983 13327.506836 323.272705 82136.242188 341.282898 67293.976562 416.314575 22884.595703 501.408173 18522.837891 529.415649 21638.431641 544.414795 30350.572266 545.397278 20253.859375 553.511597 13765.650391 560.451904 57463.800781 587.418701 18381.505859 604.238159 20459.597656 604.442139 3215855.75 605.44281 21388.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016357970 PEPMASS=604.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N5O5/c1-20(7-12-28(39)37-19-29(40)41)24-10-11-25-23-9-8-21-18-22(13-15-32(21,2)26(23)14-16-33(24,25)3)38-31(35)36-17-5-4-6-27(34)30(42)43/h20-27H,4-19,34H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)(H3,35,36,38)/t20-,21-,22?,23+,24-,25+,26+,27+,32+,33-/m1/s1 INCHIAUX=XNWXUIUGTBVYJP-BVYNPBGXSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357970 SCANS=542 54.74514 26004.40625 60.056229 67333.117188 67.054817 80240.703125 67.15625 79167.273438 67.16021 379683.5 69.070503 30419.988281 70.002487 29139.419922 76.039993 164895.734375 81.070351 143801.265625 83.086258 32763.943359 84.076263 70303.640625 84.08136 1386012.25 85.065353 183180.203125 86.097 454727.3125 86.175629 27925.056641 91.662369 28294.701172 92.547897 73918.953125 92.554298 150914.828125 93.07032 123332.734375 95.085861 157966.703125 97.076447 37509.238281 101.09433 33762.824219 102.091743 72824.445312 105.070221 103986.75 107.085831 225735.53125 109.101463 173847.15625 111.091797 120886.25 112.075844 206885.71875 119.085632 95555.28125 121.101479 185457.796875 123.116623 45716.621094 126.10257 367848.1875 127.086777 52056.265625 128.118301 577259.1875 129.101929 77142.851562 130.086227 499618.75 131.085373 62374.976562 133.101517 141105.015625 135.116791 240971.515625 136.086761 64704.496094 136.09726 30265.029297 144.081589 30033.400391 144.113037 3535545.25 145.101212 72837.804688 145.144638 169432.5625 147.116989 168312.890625 149.096161 46845.503906 149.132416 173051.359375 151.108841 33945.429688 151.271484 28151.357422 154.097031 151966.578125 155.081909 66467.453125 157.100662 45230.105469 158.081604 76336.507812 159.11647 132607.28125 161.132233 69374.929688 163.111496 88848.492188 163.147827 76908.679688 171.117157 35583.292969 172.107758 649278.375 173.132034 83583.9375 175.147736 41262.886719 177.127304 211068.453125 177.163406 29055.416016 185.131638 44824.65625 187.147461 50044.90625 189.134476 792246.8125 189.163223 72251.65625 191.14241 46123.765625 201.162903 46057.253906 213.163147 83064.21875 217.193756 48950.277344 227.179306 42282.457031 323.273163 117271.648438 341.283813 91480.242188 412.818359 42438.800781 501.406158 66479.445312 560.450928 204786.296875 587.417847 80075.742188 604.442383 7135557.0 605.445435 76547.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016357971 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=HEAIKLPVBMOIFK-VUEPJGSTSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357971 SCANS=543 55.055111 444722.90625 55.898849 227198.640625 56.254871 236067.265625 60.815739 531408.3125 60.819199 3866783.25 64.690109 223857.328125 67.054871 813103.4375 68.050179 1510699.125 75.476341 306617.8125 76.03997 3868299.75 79.054649 877490.25 79.590561 285740.78125 81.070457 4276495.5 83.085983 1009983.875 86.060593 10206788.0 91.054993 422755.59375 92.547813 611391.25 92.554062 1252404.75 93.070267 2102597.5 95.085983 3839178.5 105.070236 1828274.125 107.0858 4525685.0 109.101448 3315592.75 111.080643 346084.375 114.05529 681418.8125 119.085258 1788248.0 121.101303 3868229.0 123.080643 453367.75 123.117081 1260476.75 131.085434 849117.8125 132.055176 764628.4375 132.065445 37246500.0 133.100983 2991962.0 135.116669 5544915.0 137.096375 383427.65625 137.737854 273559.6875 138.090912 344344.25 145.100983 2046154.875 147.116684 2774860.5 149.096161 523240.03125 149.132309 4249782.0 151.111694 720107.3125 157.101395 649568.4375 158.080658 1881721.375 159.116669 3655538.5 161.132202 2332881.25 163.111481 1542142.75 163.147797 2553291.5 165.127014 465712.4375 171.11676 1059042.25 172.097229 418840.46875 173.132523 1647756.625 175.112534 366644.78125 175.148193 1613803.125 177.126892 4153137.25 177.16394 1071467.0 179.142792 520283.3125 184.097229 349423.625 185.132431 865438.5625 187.147324 1861865.25 189.163086 1868059.125 191.14238 1513784.25 199.147812 1140168.0 201.164047 1225286.5 203.179871 1096134.5 205.159348 677351.375 213.1642 2047980.625 215.17984 1120462.25 217.160217 454567.25 217.194992 691749.3125 227.179245 1456459.875 229.195068 436166.4375 231.173645 664026.1875 231.210434 362923.1875 232.675552 374428.46875 239.178833 293614.09375 241.194977 1162022.875 245.188736 401336.53125 252.159836 638852.8125 267.211365 366782.625 323.273102 4357636.5 334.235626 469233.40625 341.283783 3300176.75 351.193481 311170.75 416.316132 1467647.25 417.355225 291612.9375 472.342773 761300.3125 501.369934 422380.15625 547.373291 70901880.0 548.376404 521069.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016357972 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=HEAIKLPVBMOIFK-VUEPJGSTSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357972 SCANS=544 50.924801 3115.640869 51.175629 2479.321777 60.818821 2575.744629 61.051628 2740.27002 67.054916 4324.168457 72.044937 9418.78125 72.081497 16833.880859 74.096863 10737.149414 76.036179 3910.273438 76.039993 45071.664062 79.05484 6191.852539 81.070534 18063.974609 83.085899 5276.740234 84.081497 3527.97583 85.065224 4538.759766 85.696136 3021.829346 86.06041 12169.110352 86.096764 3987.695312 88.11216 3781.640381 89.439369 3121.068359 91.054657 7730.407715 92.553741 15700.082031 93.070473 14476.557617 95.085922 17342.5625 95.207779 2762.968994 95.535606 2653.856445 97.06501 4650.814941 100.075989 4993.680176 101.755676 3231.681396 105.07029 24999.009766 107.085831 20245.341797 109.06472 4247.692383 109.101372 18452.486328 114.091599 4487.585449 116.070747 224419.765625 117.070396 5739.160645 119.085487 20771.470703 121.100906 27937.785156 123.080673 4365.255371 123.116966 9241.213867 128.107117 35693.230469 129.069855 4725.510742 130.064926 11888.177734 131.085312 18465.707031 131.117676 22536.759766 132.065338 21805.806641 132.121155 5156.850586 133.100937 29628.232422 135.11673 28788.818359 142.122086 3762.625244 143.085114 10311.9375 144.080673 44109.597656 145.100769 27627.941406 146.059723 6674.463867 147.11676 35780.792969 149.095993 6219.171387 149.132339 16452.314453 151.111191 6489.370605 154.122269 4237.72998 156.138184 3913.169189 157.101013 18020.611328 158.059799 4770.867188 158.096481 5504.750488 159.116669 50208.503906 160.075211 5546.841797 161.132355 35853.359375 163.111282 10278.383789 163.147781 6512.481934 169.101044 5572.244141 171.091339 9150.033203 171.116821 16949.955078 172.075577 39296.089844 173.132599 29081.800781 174.054001 3784.906738 175.112045 5564.748535 175.147964 14763.827148 177.126938 16065.871094 182.154099 3709.257324 183.116257 9537.758789 184.075073 3686.524414 185.132935 22623.666016 187.147644 12254.605469 189.126587 7129.605957 189.163467 4911.187012 191.143005 7166.102051 196.169128 4691.496094 197.132111 8921.026367 199.147949 18221.810547 201.163498 10770.802734 202.085831 4152.240234 208.169342 4710.328613 209.132614 7074.995605 211.147995 11384.708984 211.307037 3477.791748 213.163925 24738.478516 215.179047 9019.100586 222.183884 4222.928711 223.147278 4830.797852 225.162399 6297.047363 227.143387 6900.75293 227.178864 12758.889648 229.158951 8004.555176 229.194443 7293.750488 237.16185 5032.364258 239.179443 9134.029297 241.194809 7633.938477 253.194473 4659.186523 255.174942 6346.996094 257.188965 4030.849854 267.209106 4373.326172 319.241364 14674.952148 321.256714 12774.363281 323.274323 4768.062012 336.187714 3196.875977 337.252228 26015.089844 339.266846 11762.623047 347.272522 7750.933105 355.261688 10483.793945 365.284088 20544.707031 380.293091 4368.819824 382.309814 47111.257812 383.293274 51672.542969 384.288605 6529.987305 386.304657 4519.69873 394.307648 4586.112305 400.320251 61276.351562 401.351227 3451.362549 411.337372 24706.140625 413.355255 3362.391846 414.299286 28957.941406 416.351715 13913.591797 425.315216 9429.782227 425.98587 3290.322754 426.299683 9384.955078 429.345795 32325.371094 432.310547 33597.179688 437.319305 4282.115234 440.314636 15240.212891 453.304871 3957.111816 455.325989 7668.214844 457.335144 13430.708008 457.380493 18508.589844 458.324524 37615.550781 471.358826 8073.30957 485.375122 4586.061035 501.377014 50443.464844 503.388 5046.217773 529.362976 71746.664062 547.307556 4018.598145 547.37085 74578.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016357973 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=HEAIKLPVBMOIFK-VUEPJGSTSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357973 SCANS=545 51.79879 99675.203125 55.018799 114692.109375 55.055069 617844.0625 55.893681 115434.390625 57.02692 114256.132812 58.065929 160283.5 60.815819 703783.9375 60.819271 4490116.0 61.849098 117907.132812 64.281311 110550.453125 67.055023 1628893.25 68.050209 5301924.0 69.070618 597010.875 73.32695 109089.15625 74.096619 173677.921875 76.035553 228706.453125 76.039978 6303690.5 76.04377 106720.90625 79.054871 1315962.375 81.07048 5501455.5 83.049583 235097.296875 83.086143 1418899.875 85.065239 500332.21875 86.06057 29019168.0 86.066109 237955.765625 91.054604 1229311.25 92.552727 634488.75 93.070343 3931474.0 93.074966 88014.304688 95.0495 217721.328125 95.085953 7217575.0 95.092209 213285.296875 97.065018 408209.3125 97.101547 460821.78125 105.070137 3089029.5 107.085808 7456592.5 109.065109 319199.5625 109.094177 295674.75 109.101448 5167422.5 111.080658 783110.0 112.075844 606308.4375 114.055267 1574795.875 117.07019 538687.9375 119.085701 3648093.0 121.065613 166889.328125 121.092163 157085.8125 121.101227 7624440.5 121.110184 201850.53125 123.080437 656156.625 123.116867 1833062.0 125.096031 462970.15625 126.091408 189235.28125 127.075241 141965.71875 130.049866 204688.5 131.08548 1978526.0 132.044739 608607.4375 132.049728 438597.53125 132.057892 1561292.5 132.065445 79608416.0 132.085922 494381.15625 132.092056 239542.046875 133.068817 167792.171875 133.101044 5115255.0 135.080399 370441.9375 135.106033 209934.328125 135.116684 8810162.0 135.127228 218341.46875 136.841278 168952.046875 137.096191 789619.0 137.132431 520217.875 138.091217 417409.8125 139.111801 322062.53125 143.085358 1005704.6875 144.092789 145624.234375 145.09082 108010.585938 145.100983 3844883.0 147.116577 5005599.0 149.095718 1106521.0 149.121643 118584.570312 149.132263 6448821.5 149.144485 258398.65625 151.11142 1651137.375 151.147354 225902.984375 152.107193 257545.90625 153.127625 200633.796875 156.065033 197972.078125 157.100723 1263002.25 158.080917 3212800.75 159.103531 248919.59375 159.105469 142059.234375 159.116623 5832281.0 161.095428 153977.15625 161.132141 4054493.75 161.144897 264900.875 163.111694 2509124.25 163.147797 4196104.5 165.127167 1023448.5 166.123032 206680.9375 169.101913 144702.421875 171.116608 1266841.125 172.096802 832782.9375 173.132278 2757932.5 175.111603 364951.25 175.147873 2319482.25 177.127136 6891598.0 177.162888 1758411.75 179.142685 730679.875 183.118454 191837.15625 184.096558 276589.65625 185.132156 1441322.25 186.112427 311112.125 187.147903 2819727.0 189.127533 424542.125 189.163498 2727540.0 191.142761 2579206.0 193.158676 285524.9375 197.13205 282692.28125 198.112274 420297.0625 199.148209 1657657.875 200.12735 383664.46875 201.163528 2282113.0 203.143234 402216.0 203.17926 2257232.0 205.158707 1117640.25 212.127686 387017.90625 213.163361 3239772.75 214.143723 160879.890625 215.179169 2084005.375 217.158401 747089.375 217.194595 1846340.625 219.173798 883495.125 224.128754 227371.421875 225.162506 211179.828125 226.143555 591396.125 227.179062 2593846.75 229.194656 976462.1875 231.174103 1606314.625 231.209488 706592.25 233.189865 549220.0 238.144684 640273.75 240.158401 1067013.875 241.194717 2072815.875 243.21019 759547.3125 245.190277 1151110.0 245.227036 276345.875 250.14473 231715.15625 252.15892 1202993.75 253.195908 330744.1875 254.174957 685877.6875 259.206207 570960.0625 266.173248 609598.25 267.209808 639008.9375 268.191437 371597.15625 280.190735 290327.5 281.226013 243879.421875 285.220856 275699.65625 294.206268 542214.25 295.244415 179971.5 297.258728 253571.3125 299.273468 374971.78125 306.205566 642052.3125 308.221375 390391.90625 320.221344 544174.5625 323.241669 99334.882812 323.272705 8638207.0 334.237244 517927.03125 337.291626 168233.40625 341.283295 6661870.0 370.310669 251472.796875 416.259094 252793.140625 416.315277 5986113.5 472.339539 180716.203125 501.370483 169161.0 547.197083 619045.1875 547.37323 86286176.0 547.545227 565822.1875 548.374939 1010918.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016357974 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=HEAIKLPVBMOIFK-VUEPJGSTSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357974 SCANS=546 52.006828 2214.852539 54.80043 2292.451172 57.65604 2761.981934 60.823849 3496.861084 63.185421 3187.397217 66.403137 2733.516846 67.055077 2906.767578 68.049957 5473.321777 74.097137 13795.592773 76.039627 5492.22998 79.054642 2955.761475 81.070251 10396.786133 84.081192 9701.55957 85.065224 4449.25 86.0606 27968.302734 91.053864 3216.854004 92.550087 22101.0625 93.070053 9046.787109 95.085938 13955.452148 97.065247 3140.556396 100.075737 4054.106689 105.070168 11899.419922 107.085663 12873.926758 109.101349 9118.931641 116.070702 19924.792969 117.274529 2640.262939 119.085663 8154.92334 121.101151 11823.246094 123.117104 3152.418945 126.055031 3003.304932 130.064896 9030.175781 131.085403 5552.305176 132.056213 4619.759766 132.065445 65815.445312 133.068604 5969.740234 133.101028 12847.100586 135.116745 13771.704102 136.119751 4005.106445 143.07283 4373.276855 144.080307 5123.115723 145.10112 9823.332031 146.060165 24751.322266 147.116287 11606.991211 149.132141 13319.786133 150.136322 3014.676514 151.111542 4199.995605 156.138062 5875.87793 157.100006 4217.402344 159.116638 10931.044922 160.075195 15549.821289 161.132141 12771.600586 163.11203 5030.282715 163.147385 4958.44873 171.114182 6310.679199 172.075455 45671.730469 173.132401 5983.153809 174.091141 4197.404297 175.147705 5229.592773 177.126724 10079.959961 185.132523 4888.302734 187.14743 3468.000732 189.162827 4543.265137 197.134277 2812.636475 199.14743 4045.54541 201.163162 6189.590332 203.177902 4925.111328 208.847794 2940.128906 213.163803 5284.791016 227.178925 5750.272461 319.241821 3770.437988 323.271606 3830.649902 337.251801 6464.772461 351.518829 3202.147705 370.26239 3082.065186 382.307709 8997.735352 416.357361 4038.425537 426.2966 6948.85791 457.341614 32700.414062 483.320587 6655.719727 501.330109 34479.421875 529.364685 11529.701172 547.361633 29976.119141 547.416931 44506.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016357975 PEPMASS=569.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(4-9-27(35)32-16-28(36)37)23-7-8-24-22-6-5-19-14-20(33-17-21(34)15-26(33)29(38)39)10-12-30(19,2)25(22)11-13-31(23,24)3/h18-26,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19-,20?,21?,22+,23-,24+,25+,26?,30+,31-/m1/s1 INCHIAUX=HEAIKLPVBMOIFK-VUEPJGSTSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357975 SCANS=547 53.89386 2154.273926 54.741001 3042.589844 63.26162 17155.925781 63.265709 7790.405273 64.402527 2776.799805 67.055023 4007.482422 76.039848 10948.729492 79.054962 3286.764648 79.313072 2437.216309 81.070343 11409.134766 83.250008 2638.704102 85.06514 2568.875977 91.054558 15508.728516 92.552391 21159.353516 93.070351 10291.996094 95.060692 6419.70752 95.085861 8430.628906 102.571136 2787.175781 105.070229 59616.929688 106.073448 4095.537598 107.086067 15729.151367 109.101418 10218.010742 110.134773 3122.122803 112.076019 4745.788086 112.086884 12614.853516 113.518753 2772.620117 115.32386 2793.298828 117.070251 3550.547852 119.085709 10140.021484 121.064728 39129.808594 121.100937 10657.070312 122.096184 8231.638672 123.043533 3167.562012 130.064987 17734.277344 131.085266 5295.575684 133.100983 11274.907227 135.116837 12686.880859 136.075317 10365.150391 137.059799 44507.785156 138.091736 4189.026367 143.073029 4240.025879 144.080887 14880.320312 145.101135 11127.282227 147.104401 5454.791016 147.11676 11252.818359 149.132339 7164.666992 150.091568 3623.505615 153.102203 9235.001953 154.047241 14951.827148 154.085999 7511.80127 157.101257 7235.985352 158.082291 4337.487793 158.095993 5529.327148 159.11644 12907.547852 160.074814 9382.537109 161.132294 9030.628906 163.111298 4259.750488 163.148285 6334.444824 171.116638 4644.990234 173.131989 4543.817871 174.091187 23587.019531 175.09436 5047.529785 175.147522 4351.656738 177.127228 9208.451172 187.147339 4159.099121 199.147888 5757.598633 201.162766 3935.696045 202.08548 15712.381836 211.146484 5058.118164 253.194672 2988.999268 362.441925 3630.565186 379.126404 4373.077148 409.201508 13117.040039 438.299469 18174.013672 494.32254 11825.203125 505.33902 10358.370117 533.366089 3758.424072 534.284424 5491.315918 551.383789 34973.035156 569.348022 275310.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016357976 PEPMASS=613.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O7/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-29(38)30(39)17-21/h5,10,17,20,22-28,37-39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28?,34+,35-/m1/s1 INCHIAUX=IXBNVIUXRPISES-WWIHZRLZSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357976 SCANS=548 53.272629 13821.455078 53.807129 14333.80957 55.054939 14665.708008 59.678692 15957.473633 62.265079 14846.50293 67.054817 41144.992188 67.924057 14023.30957 68.153679 92156.90625 69.070473 27153.398438 74.421089 14491.317383 76.039993 211994.359375 79.054749 32290.447266 81.070503 136882.6875 83.085922 50507.414062 91.054817 37570.972656 92.551071 114629.453125 93.07029 112025.523438 95.085953 197725.078125 97.101372 21654.953125 101.70858 16738.072266 105.070183 108235.007812 107.049232 28624.982422 107.085777 180391.234375 109.10128 123550.054688 111.044487 29006.660156 119.085564 119908.9375 121.101173 186014.734375 123.116882 50598.28125 131.085358 52068.96875 133.101257 136436.390625 135.034134 21067.15625 135.043961 134787.25 135.116699 229185.53125 137.096024 17727.486328 139.038879 192124.234375 141.82164 16101.666992 145.101028 105489.390625 147.116638 146459.875 149.096298 23576.417969 149.132462 174204.203125 151.111588 43756.105469 152.070404 486307.5625 152.082443 32194.767578 157.101089 24671.365234 158.081192 83271.90625 159.116776 141324.71875 161.131927 116071.523438 163.038605 50962.378906 163.11171 58659.339844 163.147659 88483.757812 165.126633 18196.761719 171.116959 24979.212891 173.132141 77629.90625 174.370697 14557.938477 175.147705 62152.398438 177.127182 180497.515625 177.163376 36817.546875 179.14325 18211.830078 181.049332 371668.5625 185.13147 33426.550781 185.268494 16658.390625 187.147736 75789.398438 189.127823 21073.982422 189.163895 69611.984375 191.142944 72955.15625 198.075836 806747.4375 198.094177 29618.289062 199.148804 36749.976562 201.163803 58892.886719 203.179642 52362.515625 213.163223 74766.75 215.179062 36152.585938 217.15712 16709.382812 217.195007 48418.0625 227.180008 59868.148438 229.194931 15870.347656 231.173569 29510.013672 241.194565 67666.835938 245.189484 29392.447266 252.158112 36885.890625 280.190247 17034.617188 323.272186 194799.453125 341.283813 191524.390625 416.31485 147627.59375 567.373169 23944.730469 613.383484 1547435.75 614.385925 29721.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016357977 PEPMASS=613.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O7/c1-20(4-11-31(40)36-19-32(41)42)25-8-9-26-24-7-6-22-18-23(12-14-34(22,2)27(24)13-15-35(25,26)3)37-28(33(43)44)16-21-5-10-29(38)30(39)17-21/h5,10,17,20,22-28,37-39H,4,6-9,11-16,18-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22-,23?,24+,25-,26+,27+,28?,34+,35-/m1/s1 INCHIAUX=IXBNVIUXRPISES-WWIHZRLZSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357977 SCANS=549 55.055019 30685.8125 63.847389 18453.779297 67.054764 38810.96875 68.153641 63157.300781 68.258789 16494.337891 70.330017 19632.615234 73.661148 13781.039062 76.039948 246398.65625 79.05471 59613.175781 81.070442 191801.34375 83.086029 44116.984375 85.065262 20661.189453 91.054482 35442.707031 92.548927 94468.234375 92.555573 64363.625 93.070427 161504.78125 95.085907 221112.6875 105.070183 133062.25 107.049408 78014.09375 107.085663 259812.765625 109.065407 26455.859375 109.101479 186711.65625 111.044121 39172.046875 112.076767 19117.957031 117.070374 24389.107422 119.085732 100724.320312 121.101273 246663.203125 121.783699 19328.761719 123.044502 17963.132812 123.080544 23697.513672 123.11692 64357.574219 128.390457 17151.171875 131.085373 78060.570312 133.101181 193529.546875 135.034393 27951.482422 135.043915 292561.15625 135.078781 15808.347656 135.116714 253460.703125 136.371872 17481.441406 137.095917 35528.097656 137.132782 23984.029297 139.038895 449126.125 143.085068 22387.123047 145.10112 130299.648438 147.116562 179295.296875 149.095673 32192.365234 149.132202 196916.859375 151.111557 46858.5 152.060379 12557.074219 152.070435 969156.6875 156.081131 24533.681641 157.101715 41151.121094 158.081268 84803.367188 159.116211 170656.796875 161.131973 119285.554688 163.039047 84974.53125 163.111572 66139.414062 163.148132 140099.234375 165.127533 31375.507812 171.11705 53850.101562 172.096985 27511.574219 173.13269 78169.257812 175.147751 98939.351562 177.127457 224496.90625 177.163193 46771.597656 181.049225 665813.3125 185.132584 44214.988281 187.14801 107563.265625 189.163681 89667.390625 191.143158 65485.363281 198.075836 1240459.25 199.1483 63199.542969 201.163849 77395.640625 203.179657 81230.3125 205.158127 37221.734375 213.16333 112893.890625 215.179733 51610.234375 217.193771 34492.085938 219.174561 35580.714844 226.144287 31677.212891 227.179459 82783.820312 229.195389 25940.064453 231.173737 53431.71875 238.144211 34808.878906 240.159775 39656.695312 241.195389 83623.46875 243.210297 38368.824219 252.160187 43081.855469 254.17514 20075.775391 261.017548 19927.015625 267.411041 21847.369141 320.224823 22291.339844 323.272888 303435.53125 341.283264 215636.609375 416.315582 235300.84375 613.384033 1127388.625 END IONS BEGIN IONS TITLE=CCMSLIB00016357978 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=JMDVWPHVUYQLLZ-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357978 SCANS=550 50.042461 6928.177734 55.05505 47098.707031 60.81982 34148.148438 60.823231 239830.921875 67.054993 92215.65625 69.070503 34179.414062 76.035568 17192.183594 76.039978 488642.90625 79.054893 80630.8125 81.065529 11308.616211 81.070503 334367.03125 81.074753 7845.779297 83.049637 15787.526367 83.086166 100096.34375 85.065277 37254.882812 86.060631 12418.546875 86.096977 805750.0 86.101349 9860.28125 86.102501 9995.183594 88.644577 7863.143066 91.05468 73343.078125 92.547882 19615.677734 92.554329 38305.746094 93.064484 13730.291992 93.070396 245374.140625 95.085999 427106.5625 95.09227 15695.338867 97.06514 27280.287109 97.101631 18749.609375 98.060677 9647.620117 105.07016 186040.90625 107.078331 8353.294922 107.085823 473779.46875 107.093338 13849.771484 109.065193 21244.634766 109.101433 386893.6875 111.080643 35756.601562 112.075974 39308.402344 117.070107 42825.90625 119.077728 19191.146484 119.085663 251020.484375 121.064796 18776.972656 121.101288 458266.53125 121.110168 14850.132812 121.464882 9533.942383 123.080566 55596.117188 123.116913 104833.789062 125.096123 37731.90625 129.069977 12860.751953 131.085464 144027.609375 132.065857 43896.164062 132.087387 13721.164062 132.101852 1044054.4375 133.101135 307271.6875 133.11116 18968.689453 135.080521 27845.720703 135.106155 20000.722656 135.116745 594951.625 135.127518 16397.533203 136.849594 19703.640625 137.095825 42060.839844 137.132736 42607.714844 138.091324 23273.222656 143.085358 55959.863281 144.080887 13669.614258 144.092651 11185.592773 145.101089 275011.75 147.11673 371695.0625 149.09639 68825.609375 149.132339 417818.34375 151.111649 120754.382812 151.148285 18490.128906 152.106842 22953.279297 157.100906 105055.085938 158.080933 180179.0625 159.116684 351397.34375 161.132263 275277.90625 163.111557 149267.90625 163.147842 279331.09375 165.126923 65434.558594 166.123062 10946.041016 169.101334 10704.329102 171.116547 100267.335938 172.09639 52850.921875 173.132126 181863.921875 174.09108 9721.773438 175.111481 26249.734375 175.147934 200403.84375 177.111176 8276.020508 177.115631 7967.861816 177.127243 438138.28125 177.14299 13556.107422 177.163208 137764.125 179.143188 50222.582031 180.136749 9161.670898 183.116592 10500.678711 184.096863 20454.880859 185.132339 117245.296875 186.112991 27676.685547 187.148209 186950.046875 187.164108 14559.594727 189.127808 30881.859375 189.163513 209090.125 191.142883 151457.40625 191.178818 16751.3125 193.158981 19341.759766 197.133163 13658.085938 198.112793 29340.931641 199.147507 98384.484375 200.127426 14377.451172 201.163635 120479.6875 203.142944 30789.191406 203.178955 114422.96875 205.15889 70587.351562 206.154892 8905.882812 210.112427 19799.796875 211.148209 18252.376953 212.128036 31217.847656 213.163422 214223.71875 214.14415 10968.796875 215.178772 113997.5 217.15918 32602.335938 217.195007 87751.679688 219.174225 43692.0 224.128769 19064.054688 226.143295 48268.21875 227.179031 138734.1875 229.194168 49321.539062 231.174088 87439.15625 231.210678 38843.390625 233.190231 34264.683594 238.14357 28932.304688 239.179352 13139.554688 240.15918 47678.980469 241.194611 143601.28125 243.209961 48853.140625 245.189514 65755.648438 245.226181 11816.604492 252.158997 79971.757812 253.195251 26844.052734 254.174835 33268.417969 257.227142 9402.75293 259.204376 46153.492188 264.157104 10051.254883 266.17514 44114.542969 267.210205 48163.644531 268.190399 15307.179688 280.190247 29958.824219 281.226807 22950.623047 285.221375 12116.044922 294.205475 27094.433594 297.257385 17505.367188 299.239288 15921.026367 299.274689 27297.052734 306.206635 27926.625 308.221405 21490.089844 313.286652 14924.854492 320.221527 25456.376953 323.241547 8666.516602 323.272919 595822.0625 334.238647 26210.142578 341.283417 489649.75 398.306152 19243.011719 416.258514 16221.400391 416.315094 430385.65625 454.294647 15452.475586 472.309875 19906.861328 472.379639 23233.34375 501.336914 14510.881836 501.4039 115427.289062 547.410217 4380031.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357979 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=JMDVWPHVUYQLLZ-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357979 SCANS=551 50.516159 3620.695801 55.018639 4772.085449 55.055019 5586.181152 57.07074 32223.130859 58.01368 4120.186035 58.304379 3705.273926 64.108673 4502.041016 66.07209 4474.781738 67.054771 18138.28125 69.070427 7558.266602 74.096931 19760.521484 76.039948 476169.75 76.043823 5290.027832 76.046303 8254.217773 79.054749 19532.869141 80.292839 4159.195312 81.070473 64852.332031 83.085907 14274.558594 85.065292 102980.703125 87.055893 26710.794922 88.039848 6917.152832 91.054733 29824.375 92.548538 18086.617188 92.555183 13212.832031 93.070229 55619.792969 95.085907 74977.53125 105.070183 67474.085938 107.085732 96546.4375 109.101357 61133.484375 111.080627 8357.722656 112.039124 11609.463867 112.075844 39761.988281 114.055099 18758.765625 114.091583 104276.03125 115.050262 44512.585938 116.034187 7544.996582 117.070053 11130.80957 118.440521 5326.751465 119.08564 63974.710938 121.101212 83606.34375 123.116943 27885.943359 125.095848 6295.250488 130.064865 8765.303711 131.085495 45570.863281 132.065765 11082.651367 132.101791 702533.5 133.050461 10993.942383 133.060638 251490.90625 133.100967 75942.210938 135.080048 5985.669434 135.11673 109715.859375 137.131683 7449.021484 143.085403 16142.018555 145.100937 65215.660156 146.060226 30489.492188 147.116684 101018.289062 148.984116 4534.760742 149.132431 63222.121094 151.112183 9074.719727 156.13707 5129.121582 157.100845 27009.363281 158.060074 6137.525391 159.116623 88699.0 161.095688 6127.943848 161.11879 5935.615234 161.132263 108754.828125 161.145004 8419.875977 163.111618 8693.078125 163.14769 35313.160156 165.126968 5135.849609 169.06134 5366.263184 171.116776 35029.398438 172.07486 10543.763672 173.132324 51770.261719 174.054871 6377.175781 175.147919 51383.917969 177.127533 15558.719727 177.163651 15060.505859 177.669403 5036.684082 182.154129 6633.053223 185.132065 28424.208984 187.147858 79128.101562 189.10878 4699.328613 189.123108 297790.9375 189.16275 50457.230469 191.143005 11036.301758 194.154617 4943.17334 197.132416 8043.335449 199.147919 42404.929688 201.16333 68776.539062 203.179016 28324.771484 205.158508 8610.015625 208.171448 4687.905273 211.147446 7426.109863 213.163284 118202.234375 215.179001 91381.234375 217.19426 16795.935547 227.179062 87063.53125 227.200256 8110.887695 229.194885 56321.667969 229.796539 5582.90918 231.173935 16201.803711 239.179718 8875.299805 241.194427 77260.015625 243.21051 15528.208984 245.189835 11960.84082 253.194138 27853.080078 255.210861 20670.304688 257.226379 9352.368164 259.205231 10751.355469 267.209717 34076.207031 272.573029 5131.048828 281.225586 10989.469727 297.257111 19977.314453 323.272766 592998.4375 335.269531 5800.668945 339.266785 10801.655273 341.250336 4246.036133 341.283173 422608.71875 341.34436 7286.09668 343.084961 4703.211426 370.309814 212351.640625 383.164154 4950.782715 388.318634 14773.208008 398.252716 10045.256836 398.304749 205357.234375 416.315216 572259.625 455.331696 6456.723633 502.407593 22534.640625 511.391357 9534.431641 529.399536 10617.056641 547.371399 35936.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016357980 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=JMDVWPHVUYQLLZ-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357980 SCANS=552 50.786968 13846.657227 55.055012 63711.082031 55.575291 14066.517578 59.63224 13917.325195 60.819771 37785.636719 60.823189 243189.328125 65.852303 16251.524414 67.054893 145170.625 69.07045 72332.21875 75.324944 17809.033203 76.035637 31677.035156 76.039993 819852.125 77.039261 18311.910156 77.190857 14888.594727 79.054764 138138.515625 80.140717 15943.083008 81.070534 505181.0625 83.08609 142255.234375 85.065201 80671.0 86.060547 47255.511719 86.096977 2049544.125 91.054741 103994.953125 92.548393 67039.882812 92.554916 64243.3125 93.070381 405080.1875 95.049561 24706.802734 95.086014 680980.1875 95.092201 32342.664062 97.065033 37501.175781 97.101471 42026.957031 99.081131 20761.705078 105.070183 310062.40625 107.078346 18928.554688 107.0858 705718.4375 108.843712 17556.886719 109.065018 43499.328125 109.101418 508393.8125 111.080727 52027.941406 112.076042 51461.328125 114.054871 29250.595703 117.069931 43825.289062 117.323753 16830.029297 119.085617 333154.90625 121.101303 727808.0 121.110329 24862.419922 123.08065 67620.140625 123.116989 167311.8125 125.09613 50285.449219 126.090912 26039.833984 129.069397 28333.601562 131.085526 202827.921875 132.065369 157346.890625 132.101852 2672372.25 133.101135 510569.40625 135.080322 42071.304688 135.106201 22505.279297 135.116745 929958.875 135.127258 19631.664062 136.84906 24135.560547 137.095596 84053.210938 137.132431 49570.433594 138.090775 49438.230469 143.085632 75758.882812 145.101181 367888.34375 147.116714 535453.625 149.096405 94368.484375 149.13237 703536.0625 151.111588 200067.921875 151.147415 36167.101562 152.107086 21793.216797 156.065277 26460.923828 157.100967 148263.859375 158.081085 351813.15625 159.116684 570663.5 161.132263 441919.5625 163.111511 240220.34375 163.147903 500787.71875 165.127243 110096.8125 171.116806 149330.1875 172.096375 104093.765625 173.13237 267810.53125 175.111557 51106.128906 175.148056 254894.5625 177.127182 717519.125 177.162994 212273.640625 179.143311 102690.390625 183.115494 18180.568359 184.097076 30011.394531 185.132309 114495.609375 186.112259 62377.386719 187.148026 331419.40625 189.127289 23021.498047 189.163696 321342.9375 191.142792 237987.21875 191.179962 24424.199219 193.158798 49376.140625 198.113403 43079.035156 199.148071 179976.265625 200.128448 21199.519531 201.163712 213385.359375 203.142685 44000.253906 203.179077 235044.859375 205.158142 123357.585938 208.845291 19804.357422 210.113541 34841.625 212.128052 57541.46875 213.163605 394639.6875 215.178787 201776.921875 217.158875 75951.09375 217.194366 181018.515625 219.174316 71241.648438 224.128067 38433.144531 226.143829 74562.226562 227.178894 287673.90625 229.194962 104089.90625 231.173615 162667.3125 231.211121 75131.8125 233.189819 42803.765625 238.144363 75922.429688 239.178894 21772.078125 240.15976 82593.953125 241.195114 217573.390625 243.210831 81279.109375 245.189438 123896.875 245.226273 35503.773438 252.15889 136931.53125 253.193634 24043.28125 254.176102 71413.96875 255.210983 40331.328125 257.225739 31077.734375 259.205963 65210.863281 266.174408 98842.242188 267.210785 59267.703125 268.190613 33282.207031 280.190643 86466.953125 281.226562 53656.628906 282.206329 23514.376953 283.243561 19743.941406 285.221558 25482.300781 292.190094 29691.792969 294.206848 65391.867188 297.257874 43853.664062 299.239655 18385.847656 299.27356 30702.630859 306.207611 68420.453125 308.222382 42420.285156 313.288269 23395.765625 320.222687 75610.039062 323.272888 1082847.75 334.237549 45643.347656 341.283325 1065666.0 341.325043 41167.8125 370.383881 20946.492188 416.232147 25106.433594 416.315369 1096802.5 462.804565 22657.412109 501.408051 57565.917969 509.379547 22264.783203 547.411255 4484819.0 548.420959 27822.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016357981 PEPMASS=564.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-19(2)16-27(30(38)39)34-22-12-14-31(4)21(17-22)7-8-23-25-10-9-24(32(25,5)15-13-26(23)31)20(3)6-11-28(35)33-18-29(36)37/h19-27,34H,6-18H2,1-5H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27?,31+,32-/m1/s1 INCHIAUX=JMDVWPHVUYQLLZ-DWRAQKJDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357981 SCANS=553 57.070759 2499.684082 62.476341 2703.224854 67.296303 2485.416016 74.096786 2903.798096 76.040001 27817.355469 81.070358 4475.151367 81.280258 2673.302246 85.064842 4446.833984 92.551468 30073.734375 93.070389 3922.864746 95.085922 7252.160156 105.070137 6258.695801 109.101311 4144.840332 114.091698 4053.493896 115.050323 3170.159668 121.101387 4902.258789 127.207077 2888.270508 130.065094 36152.726562 130.073822 5020.69873 131.085373 3863.057373 132.080658 11760.266602 132.101791 64643.039062 133.060471 12551.553711 133.101334 3004.630615 135.116531 10553.972656 143.085556 3333.714844 144.080658 54050.242188 146.060089 9788.545898 147.116989 6287.613281 149.132675 4586.335449 158.095627 15031.435547 159.116516 4316.141602 161.107086 6704.148926 161.132584 5568.137695 171.117233 2997.539307 174.055817 3953.465088 186.110031 4127.853516 187.148209 4518.852051 189.123154 24318.5 189.334915 2994.108643 199.148209 4809.222656 201.163147 4268.637695 202.085938 18296.136719 213.163025 8906.611328 215.178497 7843.353516 229.19458 4461.665527 241.194717 4414.369141 250.21051 3170.974609 267.211243 3377.885986 323.27301 34818.367188 341.282227 26754.099609 370.308929 13982.864258 379.010193 2894.290039 398.306366 18138.458984 416.314789 54810.066406 490.58078 3690.399658 529.398865 6638.838379 546.454102 6957.766602 END IONS BEGIN IONS TITLE=CCMSLIB00016357982 PEPMASS=555.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=JBWYCHCTLDORJF-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357982 SCANS=554 50.8484 6896.850098 53.368099 62440.964844 55.054951 19779.404297 55.36898 9421.148438 58.065861 42444.492188 59.70388 8942.441406 61.702271 7360.229004 61.70496 30607.398438 63.975079 7627.393066 67.054893 27550.275391 69.070442 17021.318359 76.039993 119995.570312 79.054771 35567.480469 81.070503 97412.6875 83.085983 28117.642578 85.06514 17419.400391 91.054878 25106.865234 92.547707 16210.873047 92.553963 42697.84375 93.070473 72586.382812 95.060966 16679.814453 95.086067 145024.90625 96.996071 21083.927734 97.064949 12934.089844 105.070251 100873.765625 107.085854 140241.1875 109.101463 100809.359375 112.075798 10721.642578 112.087387 19116.130859 117.070053 9703.629883 119.085678 63035.871094 121.101349 138165.3125 122.027122 43285.859375 122.096931 13308.900391 123.116943 33125.207031 131.085541 38730.738281 133.101212 94573.085938 135.080231 10146.027344 135.116745 166434.953125 137.132523 12228.567383 138.091583 16861.025391 140.037506 3122759.75 140.059235 18144.621094 143.086212 10266.220703 144.080643 21106.294922 145.101074 67322.390625 147.11647 110704.515625 149.132477 118237.34375 151.111588 17658.410156 152.107208 10186.826172 157.101074 32431.908203 158.081146 38452.242188 159.11676 120979.820312 161.132294 91383.359375 163.11174 44048.054688 163.148193 81906.3125 165.127319 23435.955078 171.116684 14751.905273 173.13266 52256.949219 174.091568 36781.082031 175.148087 46481.765625 177.127533 112118.796875 177.163895 29194.966797 182.539093 9734.983398 185.132324 24855.291016 187.148483 51718.699219 189.163803 56466.539062 191.142517 52043.878906 199.148422 37615.46875 201.163376 46168.394531 203.17923 41294.164062 205.158188 21638.810547 209.137039 8471.737305 213.163712 69888.5 215.17923 29181.927734 217.159088 11958.288086 217.194763 32220.451172 219.174271 12369.014648 227.17981 48618.078125 229.195038 17820.501953 231.173706 13549.625977 233.188858 15759.480469 241.194397 31425.195312 245.191864 12876.757812 252.158142 21239.09375 259.205902 20722.699219 267.211914 9968.842773 323.273041 147050.0 341.282715 128056.921875 416.313538 107404.96875 435.306793 9037.151367 462.302734 31600.195312 480.313843 1215984.875 498.323853 165271.25 509.340393 129727.851562 537.335022 201876.09375 555.27533 8382.21582 555.345215 596150.625 555.422363 47825.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016357983 PEPMASS=555.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=JBWYCHCTLDORJF-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357983 SCANS=555 51.36689 71409.0625 53.36533 31901.984375 53.368031 144855.5625 54.922939 16821.904297 54.933559 19752.0625 55.369011 34308.496094 58.065861 43010.183594 59.703571 26255.482422 61.704689 38664.539062 67.05481 45215.867188 67.849136 18541.037109 69.070549 22049.287109 75.972603 17481.992188 76.040024 155748.109375 79.054764 36941.054688 81.070518 181489.890625 83.08596 47394.527344 83.384407 17668.611328 85.065277 35574.234375 89.25399 17179.0625 91.054626 19638.830078 92.552643 96528.40625 93.070251 151262.828125 95.085938 191043.15625 105.07016 141300.859375 107.085678 253647.328125 109.101479 153268.34375 111.080383 27828.193359 117.070343 24833.408203 119.085663 86963.8125 121.064522 55545.683594 121.101143 203716.265625 122.02713 55011.167969 122.068069 31455.130859 123.11673 51326.277344 131.085846 44424.601562 133.100861 132039.796875 135.11676 218885.390625 135.868423 22601.886719 137.09642 25446.705078 140.037399 3520247.75 145.101059 105908.414062 147.116516 155273.359375 149.132294 202960.609375 151.111298 35206.707031 157.101242 42661.089844 158.080856 31531.648438 159.116928 115169.445312 161.132477 124126.367188 163.111923 48826.0625 163.147903 78831.414062 167.008606 35011.671875 173.132568 80132.203125 175.147949 82867.78125 177.126907 132227.640625 177.163116 38396.785156 185.132797 61585.144531 187.147903 101748.09375 189.163879 89000.554688 191.142197 30854.861328 195.081238 19086.455078 199.147995 55777.703125 201.164001 55352.9375 203.17981 87999.398438 205.158936 20935.386719 211.035385 55761.53125 212.038895 30461.412109 213.163208 131509.875 215.179367 90683.585938 217.194443 35627.699219 227.179321 72909.648438 241.195007 49095.523438 243.210358 35065.664062 245.190582 21734.927734 322.227234 22743.365234 323.271637 279924.71875 330.16629 21078.021484 341.282379 69202.65625 357.204651 22677.019531 394.241089 59525.613281 396.255798 120164.242188 424.285553 46287.675781 462.235687 41178.980469 462.302704 1527878.375 462.370392 22877.583984 480.313354 2830217.25 498.324097 950942.3125 509.34082 189219.484375 527.350098 36114.910156 537.334595 438986.9375 555.265076 20225.732422 555.337769 483883.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357984 PEPMASS=572.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=JBWYCHCTLDORJF-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357984 SCANS=556 51.366852 25792.527344 52.78236 8506.830078 53.368031 48336.007812 55.366779 7644.723633 55.369171 20578.208984 58.06583 19504.894531 59.70348 17148.271484 61.704941 39325.207031 67.054893 23387.263672 70.065849 19659.197266 76.039917 55516.285156 79.054764 10879.111328 81.070412 70069.296875 83.086243 12173.366211 85.065361 13356.295898 92.550598 46294.09375 93.033737 10666.286133 93.070221 58325.636719 95.085854 78412.796875 105.070213 45032.050781 107.042709 7968.493164 107.085808 70309.414062 109.101387 66438.273438 111.924393 8802.257812 119.085602 34525.0 121.101196 82333.21875 122.026772 13728.488281 123.116852 16694.007812 123.913902 8432.671875 131.085449 19508.822266 133.101044 50131.347656 133.401764 7088.281738 135.116852 84330.546875 137.13237 8068.512207 140.037399 1232473.5 143.086273 10592.760742 144.081024 12491.53125 145.100952 42845.21875 147.116669 65325.773438 149.095993 8320.418945 149.132446 76276.820312 151.11174 11235.799805 157.101044 9962.208008 158.081406 24634.289062 159.116745 55967.394531 161.131638 45869.433594 163.111588 16170.231445 163.147903 35390.773438 165.128006 12507.363281 173.132309 32533.128906 174.090668 17109.644531 175.14827 20623.054688 177.127228 58847.453125 177.163605 19324.869141 185.132233 25355.253906 187.147125 44841.523438 189.163803 31675.535156 191.142807 14713.551758 199.147781 19111.875 201.16391 27249.130859 202.084045 9230.462891 203.179169 22003.144531 205.158493 10762.386719 213.163376 57946.988281 215.17981 19487.734375 217.194611 18233.96875 218.375717 7906.277832 227.178894 18798.496094 229.194962 9863.99707 241.19371 14504.953125 255.20993 8989.375 323.272766 112449.640625 341.283356 35134.128906 394.024231 8415.923828 394.241943 28627.966797 396.25473 42867.09375 416.316254 13388.077148 424.293488 10371.685547 448.900452 8372.074219 462.234344 13988.21875 462.302521 536256.4375 462.369507 10168.356445 466.295441 26486.679688 480.313568 983212.6875 481.317841 18699.980469 484.307007 18474.253906 485.372711 22980.759766 498.32373 423180.53125 509.340942 96503.25 527.347778 31442.230469 537.334717 312544.6875 541.330444 19336.453125 554.335693 12511.473633 555.345398 719939.3125 572.348511 47050.152344 572.440186 62123.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016357985 PEPMASS=572.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H50N2O6S/c1-19(5-10-26(32)30-18-27(33)34)23-8-9-24-22-7-6-20-17-21(31(4)15-16-38(35,36)37)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25H,5-18H2,1-4H3,(H,30,32)(H,33,34)(H,35,36,37)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=JBWYCHCTLDORJF-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357985 SCANS=557 53.368038 10519.173828 58.065819 9899.746094 61.704979 14264.548828 64.430206 2759.655029 67.054817 5191.393555 76.039948 18747.337891 79.054573 5419.463867 81.070557 21521.392578 83.0858 3568.697998 85.690811 3172.326172 91.054588 4545.92627 91.147667 3138.087646 91.424812 2887.787598 92.552948 14790.280273 93.070251 20289.167969 95.060219 3306.770752 95.085876 23626.578125 96.995438 3528.925049 98.851723 2946.388184 104.35656 2782.222656 105.070236 32999.980469 107.085648 20715.683594 109.101387 21387.205078 110.07148 5661.825684 111.080994 4477.024902 114.556763 3390.736328 119.085411 12387.865234 121.101311 23047.810547 122.027031 6465.349121 123.116898 7191.983887 130.065186 25192.677734 131.085388 5226.149414 133.100754 18552.492188 135.116791 33513.582031 137.059494 7274.745605 140.03746 558176.375 143.072525 3275.783447 144.080643 13446.364258 145.051956 3259.776123 145.100937 9972.120117 146.060272 4155.161133 147.116196 17130.689453 149.096619 3034.83667 149.132263 22098.181641 151.11142 5354.099609 156.076935 5606.937012 157.065491 3589.800049 157.102081 3937.812012 158.081146 7942.518555 158.09549 4537.948242 159.068222 7393.788574 159.11644 16306.5625 160.075287 18019.427734 161.132355 16587.320312 163.111145 7629.932129 163.14827 14323.494141 173.132904 8544.558594 174.091431 32735.847656 175.111679 3873.987305 175.148041 9359.041016 177.126816 17548.619141 177.164032 6979.729492 185.132568 6157.929199 187.148178 12284.34375 189.163895 8858.986328 191.142929 7683.118164 199.147415 3976.383789 201.16301 7843.015625 202.085953 17173.777344 203.179642 7443.942383 213.16333 12673.02832 215.179184 6765.982422 217.158585 4451.664062 217.195084 5093.497559 219.174072 3354.725586 227.17865 6619.579102 229.195831 3290.811523 242.095337 3179.762451 245.189835 4272.201172 266.1745 3705.056885 310.79187 3373.366211 323.271393 24585.441406 326.414001 3525.768066 341.283203 18286.109375 397.530365 3439.027588 416.315826 17384.605469 462.311462 4180.491699 480.31366 202557.859375 498.325562 49167.824219 509.340332 26145.203125 537.335449 61089.394531 540.224731 4105.933594 555.345947 281794.03125 572.335327 17069.917969 572.408081 21497.986328 END IONS BEGIN IONS TITLE=CCMSLIB00016357986 PEPMASS=577.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H52N2O7/c1-18(6-11-27(36)33-17-28(37)38)24-9-10-25-23-8-7-21-16-22(34-29(30(39)40)19(2)41-20(3)35)12-14-31(21,4)26(23)13-15-32(24,25)5/h18-19,21-26,29,34H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19-,21-,22?,23+,24-,25+,26+,29+,31+,32-/m1/s1 INCHIAUX=TXHIKMJVCGFGEN-GKVSKCDOSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357986 SCANS=558 50.577221 77424.367188 51.647659 56872.769531 55.814308 68945.109375 56.05019 274188.375 57.351688 71498.453125 64.151176 361581.8125 64.153671 234234.265625 67.054916 204381.734375 69.070587 123364.21875 74.060753 189573.140625 76.039978 886430.625 79.05455 251899.53125 81.066841 70227.203125 81.070511 813451.3125 83.086082 180239.078125 84.045059 102632.953125 85.065277 128662.382812 91.054611 176152.578125 92.548721 236150.71875 92.555054 252234.609375 93.070419 766712.1875 95.085938 1030235.5625 97.101913 75138.882812 102.048393 103052.992188 102.05529 2420366.5 104.86731 73102.367188 105.070259 443184.84375 107.079117 92387.21875 107.085831 1056217.25 109.101463 791759.25 117.069946 70607.101562 119.085602 612247.125 120.065529 478704.9375 121.101189 926592.625 123.080772 65486.558594 123.116829 184033.71875 130.065247 145894.0 131.085541 410046.65625 133.10112 750965.5 135.11673 1427613.875 137.132614 108953.554688 138.091202 82578.351562 143.07283 372104.8125 143.08432 136075.21875 144.065399 830467.25 144.080612 1333785.0 145.101089 613735.25 147.116821 744233.3125 149.096054 123244.710938 149.132248 777534.125 151.111557 237562.75 156.080536 796610.375 157.101105 166920.796875 158.080811 474216.5 159.116623 910279.9375 161.132278 610851.0625 162.075806 2398269.5 163.112076 348670.96875 163.147964 481320.65625 165.127747 154849.140625 171.115601 141720.921875 173.132629 416044.8125 175.147903 369378.90625 177.127472 789468.375 177.163498 282552.21875 179.143066 110389.257812 184.111252 77872.179688 185.132523 243993.5625 187.148743 462468.96875 189.163208 518044.09375 191.142319 241053.625 199.147751 262852.625 201.163269 216619.6875 203.179153 364870.90625 205.157898 109863.328125 212.128433 92780.609375 213.164062 506162.84375 215.178497 257844.890625 217.158493 108406.257812 217.195694 175904.171875 227.179047 383466.375 229.195389 145344.5625 231.173996 210032.0 241.194824 325946.46875 245.189255 93894.53125 252.158646 178116.328125 254.17453 88009.882812 259.206055 109613.28125 266.174713 134107.765625 267.211243 88482.007812 280.190369 111719.476562 306.208679 117242.585938 323.273315 1428520.375 341.243378 137939.78125 341.283325 1465535.375 344.664093 75392.703125 396.376892 83045.664062 416.315216 1325067.125 484.323456 147760.875 502.33078 1336164.75 515.359985 88414.75 517.364319 454662.09375 533.375427 137998.28125 559.356018 162681.234375 577.36792 11510523.0 583.997864 88016.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016357987 PEPMASS=577.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H52N2O7/c1-18(6-11-27(36)33-17-28(37)38)24-9-10-25-23-8-7-21-16-22(34-29(30(39)40)19(2)41-20(3)35)12-14-31(21,4)26(23)13-15-32(24,25)5/h18-19,21-26,29,34H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19-,21-,22?,23+,24-,25+,26+,29+,31+,32-/m1/s1 INCHIAUX=TXHIKMJVCGFGEN-GKVSKCDOSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357987 SCANS=559 50.543018 40291.203125 55.054989 101562.945312 55.292721 40574.078125 56.05035 392336.21875 57.484718 229672.203125 59.606022 38130.929688 62.152359 66130.695312 64.153748 386105.21875 65.457497 50461.050781 67.055054 347747.21875 69.070534 132465.765625 74.060623 216423.015625 74.846603 42738.289062 75.672043 40879.742188 76.039978 1751017.75 79.054977 311484.6875 81.070457 1035811.6875 83.086067 384151.34375 84.04493 114668.9375 85.065514 127263.429688 91.054771 230594.453125 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153.127777 60817.183594 156.080551 110058.929688 157.100891 357960.125 158.080872 749306.125 159.076035 87713.632812 159.116684 1152055.125 161.13237 1107447.5 161.144547 43860.03125 162.061707 56604.578125 162.06485 38582.996094 162.075836 2735810.0 162.089645 66698.257812 163.111572 497948.5625 163.147903 1047943.5 165.126862 273093.375 169.100891 52052.375 171.115952 354146.59375 172.096222 307185.53125 173.132111 765190.3125 175.111542 99361.414062 175.147858 629428.25 177.127213 1597539.75 177.162933 434849.125 179.143158 183164.953125 183.118546 62375.382812 184.097061 81566.140625 185.132416 395077.09375 186.112427 105416.234375 186.550705 58773.425781 187.14798 797957.375 189.12767 97860.34375 189.163681 659215.25 191.143158 528881.9375 191.180328 80921.234375 193.158966 84779.484375 198.112778 116434.40625 199.147888 421950.34375 200.128891 73046.96875 201.163437 510598.375 203.143372 105637.5625 203.178879 429101.375 205.159317 212776.78125 211.147446 75537.789062 212.127945 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183371.265625 416.315521 1866758.375 442.329437 62881.566406 485.302612 53816.464844 499.355804 149302.09375 502.336884 166123.734375 517.363159 4172825.75 531.380676 73492.898438 559.373413 1295996.125 560.332458 144115.78125 577.382996 7788791.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357988 PEPMASS=635.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H54N2O9/c1-20(4-9-28(37)35-19-30(40)41)24-7-8-25-23-6-5-21-18-22(12-15-33(21,2)26(23)13-16-34(24,25)3)36-27(32(43)44)14-17-45-31(42)11-10-29(38)39/h20-27,36H,4-19H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)(H,43,44)/t20-,21-,22?,23+,24-,25+,26+,27+,33+,34-/m1/s1 INCHIAUX=STHBLEVTDQYJTR-JIARDHNPSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357988 SCANS=560 55.05489 2891.864258 56.05024 9819.483398 59.553322 3050.476807 67.054909 2795.489502 69.070328 3573.427002 69.612488 2642.92749 70.595192 3314.475098 70.598717 9817.080078 74.060791 20791.408203 76.039963 30078.662109 79.054787 6455.806641 81.070457 23464.041016 82.667511 2808.364746 83.086098 3841.318848 88.166611 3898.487061 91.054626 5476.792969 92.55011 18788.345703 92.556259 5940.184082 93.070328 19529.359375 95.085953 25797.333984 101.023537 4296.252441 102.055237 83554.015625 105.070229 28356.970703 107.085747 24902.957031 109.101349 20560.984375 112.076103 3713.143799 117.069763 3258.477539 118.034248 3363.505127 119.085648 17259.378906 120.06572 37479.71875 121.101387 32380.121094 122.224159 3402.083984 122.727127 3053.186523 123.792236 3329.177734 126.055107 4063.070557 127.785858 3146.878418 130.065369 6821.571289 131.085419 8564.772461 132.081436 3743.614502 133.101349 22213.837891 135.116669 36651.273438 137.096207 3046.615967 138.277481 2998.156982 141.481506 3658.595947 143.085693 6913.19043 144.080765 10661.041992 145.100952 19299.433594 146.060028 6145.874023 147.116364 22294.349609 149.09642 4814.465332 149.13269 30828.736328 156.08165 3555.478027 157.101151 8007.188965 158.081253 14297.726562 159.116562 19170.255859 160.07576 10862.84082 161.132294 15276.984375 163.111603 13424.551758 163.147446 16847.621094 171.117157 3425.353516 173.132782 10770.626953 174.077774 4526.978516 174.090607 15799.470703 175.095322 4865.208496 175.148071 10327.137695 177.127182 22754.109375 177.163834 10221.175781 179.142227 3912.956787 185.133087 7150.529785 187.147888 13333.112305 189.163742 12850.131836 191.143127 9654.317383 199.147522 6208.136719 201.163101 9746.71582 203.180069 7276.345215 205.159515 4718.312012 213.164261 12511.339844 215.179749 10166.451172 217.194412 4685.907715 220.081253 152339.5 227.17923 13129.344727 229.195816 4863.770508 231.17363 6737.753906 240.158783 4520.963867 241.194778 13414.768555 245.190033 4178.536133 263.057861 3715.087402 266.175385 3519.875732 323.272675 42017.734375 334.238312 3588.34375 341.283966 38424.734375 416.315643 42055.867188 417.179657 5293.799316 635.388672 186082.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016357989 PEPMASS=537.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=QJSUEEVIOLSQIY-RULMCZSHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357989 SCANS=561 50.016151 19409.878906 51.021858 13340.794922 51.024052 40479.039062 51.45266 11366.108398 51.53931 12084.421875 53.03952 63087.042969 55.018749 50236.898438 55.055038 324994.0 55.05772 17188.066406 57.070728 30676.115234 58.432541 11638.192383 59.70657 54178.089844 59.708172 287882.40625 59.711578 1787196.5 63.460411 14530.195312 65.039543 51297.285156 67.054947 944236.6875 67.885712 14597.703125 69.034576 13473.112305 69.066994 24808.769531 69.070541 369626.5 71.086113 13322.850586 76.03994 3636513.5 77.03878 117629.296875 78.046928 19614.431641 79.04985 18117.109375 79.054787 1149948.625 79.059547 34551.976562 79.061699 18632.595703 81.070427 3183085.0 83.049507 113990.15625 83.086067 950233.5 84.0448 44273.660156 85.065277 309416.59375 91.04895 36786.460938 91.054619 711119.0625 92.548729 60113.21875 92.555031 32633.714844 93.070297 2576503.0 95.049599 229048.6875 95.085907 4067983.25 95.098503 31821.990234 97.065086 219169.8125 97.101562 288490.53125 98.060539 75711.890625 99.08091 58337.550781 103.054413 273502.28125 104.0625 22932.646484 105.038834 27815.158203 105.046349 67066.929688 105.051407 64641.898438 105.055527 185629.25 105.058548 188258.3125 105.070137 25104720.0 105.082077 94119.25 105.084938 193434.21875 105.097382 38942.128906 106.073471 45261.007812 107.049316 24743.412109 107.085716 4430982.0 107.100731 23008.488281 109.064972 302669.25 109.095413 40937.882812 109.101349 3202213.75 110.060188 22002.9375 110.096687 43610.707031 111.080643 457866.84375 111.088402 23209.789062 111.117157 78301.601562 112.039543 35601.597656 112.075798 355678.5625 113.096031 35858.695312 114.054909 97009.789062 115.054573 29846.011719 117.070053 280654.03125 119.06131 16259.317383 119.078987 28932.427734 119.085602 2003479.875 120.080833 355674.9375 120.088943 24852.087891 121.064972 89925.710938 121.094437 63499.183594 121.101212 4106111.25 122.057732 16390.654297 122.073212 28443.603516 122.078247 91941.976562 122.081917 87321.15625 122.096451 12109277.0 122.111313 41208.179688 122.114952 85535.375 122.130623 18084.158203 123.080437 437228.6875 123.099457 36334.675781 123.109558 12481.249023 123.116783 977647.4375 125.096123 238560.875 126.091072 104345.890625 127.075233 41247.753906 128.062302 36002.730469 129.069702 129832.148438 130.04985 71015.171875 130.065186 111603.859375 130.077667 40760.003906 131.068954 55088.535156 131.085388 1133543.125 133.065643 20387.582031 133.101044 2886168.25 134.347641 70579.867188 135.080658 292008.3125 135.08876 9999.226562 135.108871 88267.9375 135.116638 4855612.5 135.138107 29805.542969 137.095978 400572.125 137.132294 265601.21875 138.091187 286411.09375 139.11145 94308.367188 140.070023 27136.916016 140.106857 49608.265625 141.069016 20750.484375 142.049759 40640.292969 142.077271 26348.388672 142.086716 31278.433594 143.085297 418204.65625 144.065201 35663.605469 144.092896 75391.929688 144.209061 18125.212891 145.09227 33434.0625 145.100937 1935494.75 146.096176 16037.78418 147.080597 53092.191406 147.1073 24471.753906 147.116562 2603374.75 149.095932 501420.40625 149.106293 20974.783203 149.122711 32276.332031 149.132263 3259560.25 151.102356 15544.726562 151.111511 702228.0625 151.147522 89642.09375 152.106766 136598.984375 153.127548 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217.216187 26079.134766 219.17395 199339.171875 219.209824 27402.435547 224.128067 84346.226562 225.164139 69191.554688 226.143173 181610.1875 227.156021 28765.121094 227.179001 801966.4375 228.159119 18374.585938 229.158585 36213.96875 229.19458 290065.9375 231.174103 527827.5625 231.209045 172209.609375 233.189941 176711.40625 234.148605 33896.257812 238.143326 189177.171875 239.179291 63867.710938 240.158493 191051.625 241.169479 30120.757812 241.194534 837129.875 243.173828 18062.425781 243.21022 243415.046875 245.189575 305814.25 245.226486 81311.578125 247.205719 56893.261719 250.14389 29189.341797 250.281418 15422.388672 252.158951 315258.375 252.264435 16282.341797 253.194626 112357.539062 254.174438 110459.609375 255.210892 104524.25 257.225128 86553.179688 259.204803 239660.0 259.23111 19098.820312 259.244629 17885.943359 264.159546 26830.322266 266.174377 115753.492188 267.210419 177855.875 268.188904 45327.875 271.205994 19047.978516 273.220673 24909.478516 280.189789 102525.523438 281.225189 87194.640625 282.205109 22142.861328 283.240814 22367.974609 285.221619 48220.980469 292.190155 21475.875 294.205078 64840.957031 294.235382 21242.734375 295.240082 45188.246094 297.256958 107271.25 299.236389 61688.132812 299.273041 124275.648438 306.205627 95616.367188 308.2211 64442.972656 313.2854 28685.40625 320.220551 77560.03125 323.272736 1602386.0 334.23642 48540.132812 341.283173 1140305.625 370.310852 36142.496094 398.305267 36390.351562 416.170349 56288.683594 416.315369 372483.1875 445.333862 16778.648438 461.389435 23398.103516 462.370331 147557.96875 475.40451 30847.429688 519.392639 99764.65625 537.136658 37311.628906 537.184631 72126.21875 537.232727 203990.015625 537.266907 118119.617188 537.403992 34757080.0 537.538513 266507.90625 537.572876 297866.34375 537.621033 93832.882812 537.669434 42309.78125 537.715515 39363.375 538.406494 235973.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016357990 PEPMASS=537.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=QJSUEEVIOLSQIY-RULMCZSHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357990 SCANS=562 55.018902 138135.703125 55.05508 779398.25 59.708191 667716.9375 59.711521 4806492.5 61.4352 138725.140625 67.055054 1492116.25 69.07048 709409.125 76.03997 6597388.0 76.193947 144343.859375 77.039131 345193.4375 79.054863 1971810.0 81.070457 5618166.0 83.08606 1720264.75 85.065376 438036.5625 88.287239 164243.765625 91.054688 1187145.375 92.55336 686408.25 93.070328 4427333.0 93.075272 104021.226562 95.049461 554821.0 95.085968 7196068.0 97.065041 244597.328125 97.101463 672390.5625 103.054604 816540.9375 105.055603 370816.71875 105.070168 64257544.0 105.081558 270368.59375 105.084427 377252.90625 106.073776 356525.875 107.078117 213835.625 107.085747 7650441.5 107.093246 223411.765625 109.065193 680937.3125 109.095497 112617.703125 109.101387 5620758.0 111.080727 713640.5 112.075974 661869.3125 115.054237 231484.953125 117.069969 502475.75 119.085632 3549534.5 120.080399 382983.96875 121.101212 7697789.5 122.096489 26570164.0 123.080704 773577.125 123.116852 1685828.625 125.09613 400488.46875 130.065109 216873.171875 131.085327 2072401.5 133.101089 5925684.0 135.080154 336445.125 135.106247 303543.75 135.109146 200883.78125 135.116699 8998125.0 135.127213 226876.5 137.095627 794997.0625 137.132385 412398.625 138.091263 435125.53125 139.112411 216671.953125 143.085602 484377.09375 144.093185 226287.953125 145.101028 3628894.75 147.116638 5188251.0 149.096176 1064515.0 149.132339 6347966.5 149.14447 299548.375 151.111725 1247414.0 151.148544 209926.625 152.106873 215296.265625 157.100876 1193509.625 158.080963 2786457.5 159.103409 228899.0 159.116608 5093493.0 161.132278 4414544.0 163.11145 2611638.25 163.147781 3628614.75 165.127167 972315.5625 171.116684 1149295.25 172.097183 710698.0625 173.132263 2603906.5 175.111816 612467.8125 175.147873 2458262.0 177.127182 7059270.5 177.163177 1638241.0 179.14267 833135.5625 183.117249 229826.703125 184.097061 400959.53125 185.131943 1692861.25 186.11235 381331.5 187.147934 2760264.75 189.127762 456199.71875 189.163513 2555462.0 191.142868 2115626.5 191.179031 244143.0 193.159424 198138.625 198.112061 368345.78125 199.148346 1370782.75 200.126938 219156.171875 201.163513 1905855.25 203.143555 407271.3125 203.178818 1573949.875 205.158371 1175619.875 210.111923 219581.453125 211.148926 204093.125 212.127228 289680.15625 213.163528 2818093.0 215.179062 1526753.625 217.158691 712346.0625 217.193283 1020438.4375 219.173874 509816.1875 224.12883 208773.328125 225.161819 181287.78125 226.143585 285101.125 227.179077 1981264.25 229.195328 706882.75 231.174271 1434217.75 231.210342 380629.78125 233.190598 462725.15625 238.14444 444386.3125 238.932281 190845.109375 239.180573 216066.09375 240.159225 398958.59375 241.194733 1894300.25 243.210464 491407.59375 245.18959 1106554.875 252.159286 759302.5 253.194672 396460.6875 254.17511 395092.5625 259.205688 358902.6875 266.175537 409453.875 267.209991 562244.4375 268.190399 256985.328125 280.190063 330834.71875 281.227173 341714.0 283.242676 203867.015625 294.205994 419514.25 297.256653 308081.375 299.272308 296473.09375 306.205811 339840.03125 320.222687 337761.40625 323.272583 4688334.0 323.309723 270938.6875 341.28299 4412267.0 416.316132 2067683.25 537.234497 646051.9375 537.269897 548015.25 537.404358 89906160.0 538.406677 1057837.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357991 PEPMASS=559.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O3/c1-23(9-14-31(37)36-22-32(38)39)28-12-13-29-27-11-10-25-21-26(35-20-17-24-7-5-4-6-8-24)15-18-33(25,2)30(27)16-19-34(28,29)3/h4-8,23,25-30,35H,9-22H2,1-3H3,(H,36,37)(H,38,39)/t23-,25-,26?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=QJSUEEVIOLSQIY-RULMCZSHSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357991 SCANS=563 62.149921 43046.457031 62.15361 10681.947266 64.232101 2497.241943 76.039726 3506.88208 77.821861 2632.620117 81.070099 4403.016113 92.552109 16006.09375 93.070091 7128.728516 95.085609 5185.881348 105.070152 18335.289062 107.08522 10817.151367 119.085167 7566.660156 121.100616 9565.785156 122.158073 3379.943115 123.079773 3477.180664 123.116432 4228.277832 130.064819 9175.429688 131.0849 5951.246094 133.100113 12681.459961 135.115875 8153.461914 143.072144 10255.021484 143.084106 5153.138184 144.080597 92407.375 145.100296 10603.821289 147.116043 6091.381348 149.132065 3866.283691 156.079758 9204.991211 157.099899 4797.946777 159.115723 13412.088867 161.131607 7265.967773 163.111099 4026.900146 170.059662 80277.007812 170.096085 3943.965088 173.131317 7571.021973 175.146393 3713.582275 177.126205 8053.349121 182.095688 4501.063965 184.074615 17924.947266 185.130676 4642.846191 186.089676 3455.577148 198.091034 18005.185547 211.147522 3535.420166 361.913605 3313.332764 484.316956 21015.845703 502.328613 4882.088379 515.22113 4174.597656 515.359192 16603.787109 531.353699 4746.094727 559.348877 694604.5625 560.353882 18010.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016357992 PEPMASS=592.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=JDNOFWJVNJRIBQ-DYBVFJNLSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357992 SCANS=564 51.02383 4464.868164 55.055069 26051.044922 65.819382 21096.96875 65.823212 176599.96875 66.833023 5013.742188 67.05497 48168.273438 69.070541 29068.894531 70.062088 4862.256836 70.065826 126232.078125 76.035522 8814.974609 76.03994 260334.921875 76.051048 12922.866211 77.039467 9256.670898 78.952606 4309.937988 79.054787 60270.871094 81.070419 205368.1875 83.049683 8161.359375 83.086143 44401.601562 84.044411 5022.644043 84.081261 11779.294922 85.065277 27039.853516 85.06974 5050.392578 91.054657 67164.171875 92.551567 26953.542969 93.0644 8119.273926 93.070312 204406.515625 93.076424 5900.645508 95.04953 12810.31543 95.085922 260573.328125 95.090813 3118.607422 95.092239 7952.129395 97.064972 11633.037109 97.101486 11558.526367 103.054337 8555.797852 105.063026 8015.752441 105.070168 214434.375 106.065483 8491.277344 106.073219 5541.512207 107.049583 5836.906738 107.085777 292949.84375 107.09317 13171.71875 109.064949 24773.767578 109.101372 207566.84375 109.108887 8619.292969 111.080719 25320.982422 112.068207 4278.277832 112.075851 24806.746094 114.055557 5963.736328 114.089577 4695.476074 115.046288 6535.158691 115.054337 188324.125 115.060448 3167.811279 116.049667 10307.754883 117.057449 91447.953125 117.069908 38627.722656 117.149658 5391.657715 118.049858 17841.257812 118.064819 17033.673828 119.085571 189739.640625 119.091621 4927.197266 120.080566 8293.703125 121.064484 12582.956055 121.101212 310487.53125 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8016.308105 149.096085 31396.097656 149.123077 5148.675781 149.132248 241453.09375 151.111588 57847.210938 151.147598 5623.694824 155.085098 10949.307617 156.065109 18274.732422 156.079788 8282.519531 157.100922 64166.273438 158.061005 8188.143066 158.080994 163001.59375 159.067261 57876.820312 159.103073 9227.017578 159.116592 226883.671875 160.015961 10293.447266 160.039734 26774.662109 160.047699 64820.574219 160.053909 47877.324219 160.075439 9883510.0 160.097443 52818.992188 160.103287 62009.167969 160.127274 16643.714844 160.141586 7419.137695 161.070023 144650.265625 161.095047 10641.529297 161.132156 226231.28125 162.091385 9463.419922 163.111435 105929.0625 163.147766 127589.476562 165.126953 31918.537109 166.122772 8197.137695 169.100769 17428.941406 171.116531 60564.65625 172.096344 29142.341797 173.132248 114515.320312 174.090866 33060.902344 175.085953 8977.149414 175.111893 51031.925781 175.147812 153626.703125 177.102203 217595.703125 177.126846 261508.125 177.162537 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26491.353516 245.189865 38832.589844 250.145676 10405.552734 252.158463 44239.058594 253.194168 12527.796875 254.175308 14671.085938 255.210083 13269.783203 257.190002 19409.652344 257.227844 8072.305176 259.206482 16248.12793 264.158997 8396.869141 265.194733 8091.202637 266.175018 24997.066406 267.212585 12895.15918 278.175293 6428.70752 279.209106 9862.976562 280.191803 11189.114258 281.225189 10885.302734 283.206909 8833.110352 285.22229 6072.16748 292.19043 12318.078125 294.207611 10837.290039 295.241211 8880.295898 297.223907 6856.666504 297.257904 19507.181641 299.272308 7025.509277 306.205383 12888.519531 320.223206 12321.708008 321.256439 55904.261719 323.272919 165068.71875 334.236877 16608.994141 339.26767 87778.5625 341.283325 132618.28125 370.309998 38123.417969 414.300049 56788.910156 416.314819 102419.179688 433.341888 15658.766602 443.327637 26715.070312 445.220337 9169.941406 445.341736 1823060.5 446.345764 13993.738281 459.356323 7189.53418 461.334625 16212.917969 471.358459 6196.332031 536.239441 6459.748535 575.382019 26467.201172 592.409973 3179341.5 592.605957 18692.5 593.409973 30481.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016357993 PEPMASS=592.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=JDNOFWJVNJRIBQ-DYBVFJNLSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357993 SCANS=565 55.018761 6869.689941 55.054939 35049.144531 65.81945 38551.328125 65.823273 283924.40625 67.054932 77041.1875 69.070442 32185.882812 70.065811 13679.129883 76.039963 572809.9375 76.051071 7893.561035 77.03936 11657.888672 79.054787 67325.429688 81.070473 312449.28125 83.049492 9119.313477 83.086143 94382.1875 85.061653 6213.080566 85.065369 65168.835938 91.054543 70950.742188 92.550407 58474.308594 93.064377 8606.741211 93.070328 237691.9375 95.049492 15937.43457 95.085953 379092.21875 95.090897 6143.08252 95.092163 13363.994141 97.065033 22817.808594 97.101532 33791.867188 103.054398 10139.324219 105.063026 12134.116211 105.070137 245550.609375 107.085823 440949.0 107.091682 8475.521484 107.093193 18419.123047 109.065147 14054.374023 109.101448 304458.3125 111.080559 46748.253906 112.076057 27029.804688 114.055672 14035.600586 115.046204 10179.236328 115.054413 268427.71875 115.06105 5280.682129 117.057518 142477.984375 117.070084 45922.886719 118.049423 14192.270508 118.06546 16191.817383 119.01741 8722.442383 119.085617 221520.8125 121.064583 14819.074219 121.10128 435605.65625 121.110184 18449.732422 123.08049 49339.601562 123.116783 108740.328125 125.09623 34281.519531 128.061874 8165.867676 129.070084 19097.095703 130.064819 36829.886719 131.048843 19360.460938 131.07402 10953.625977 131.085495 138176.0625 132.044464 10186.177734 132.080719 678980.375 132.088196 10673.963867 133.053833 13376.849609 133.064514 103326.539062 133.101135 301217.71875 134.059937 215655.296875 135.080093 22411.962891 135.106018 14668.109375 135.11673 540380.875 137.095657 38997.453125 137.132309 27228.341797 138.0914 21471.160156 139.111191 11490.341797 141.070023 7776.645996 142.065109 107509.632812 143.0728 56314.066406 143.085373 50744.582031 144.080368 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175.147858 160286.078125 177.103256 106445.0 177.12709 398194.15625 177.162918 111831.296875 179.14357 43737.039062 183.115662 12883.724609 184.096741 22854.667969 185.132324 96990.039062 186.112396 24502.087891 187.147903 182111.828125 189.127945 23364.101562 189.163544 202027.265625 191.142715 147075.125 191.180054 16335.921875 193.158798 15220.237305 198.112808 19062.595703 199.147522 105924.515625 200.128265 21500.609375 201.163559 138454.390625 203.14296 37229.332031 203.178986 124355.890625 205.158936 69599.414062 210.112427 11670.045898 211.148026 14736.019531 212.127945 25748.652344 213.163223 235924.0 214.142715 9933.494141 215.179657 119563.085938 217.158691 36000.730469 217.195175 91725.328125 219.174332 44180.453125 224.128479 13261.777344 225.163498 10715.733398 226.144241 45036.746094 227.17923 150608.65625 229.19455 69974.554688 231.173584 74581.828125 231.210953 23719.582031 233.189377 27631.470703 238.142197 38437.507812 239.178741 17641.771484 240.159058 51013.808594 241.194565 143929.859375 243.210007 38529.886719 245.19014 52510.875 247.203903 9810.116211 252.158478 82601.429688 253.194748 28895.832031 254.175415 36570.589844 255.210312 22536.013672 257.226257 12407.598633 259.205383 42188.753906 266.174347 29410.070312 267.210419 41036.714844 280.191559 23891.078125 281.227203 22330.160156 282.205963 11812.385742 285.222595 11870.827148 294.206818 12657.749023 295.242249 11418.924805 297.221222 13217.805664 297.256042 19548.976562 299.239532 9003.800781 299.272675 24653.501953 306.205292 23632.105469 308.221466 18437.632812 320.222504 21647.310547 321.258789 18707.730469 322.235779 10875.53418 323.272827 569944.4375 334.236938 21484.322266 339.27002 14691.444336 341.283264 470130.125 370.309784 174346.546875 398.306061 17602.873047 416.315033 349539.5 427.331482 11642.048828 433.293579 6082.117188 433.341705 400758.5625 440.735229 10398.74707 443.330231 12110.225586 445.341858 2127204.5 446.345215 19971.525391 459.360565 20255.765625 462.133575 11849.094727 482.250397 12574.423828 574.398438 11868.046875 575.382324 22928.654297 592.211487 38148.769531 592.409668 5171015.0 592.605347 32425.839844 592.660889 16947.822266 593.415466 51823.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016357994 PEPMASS=592.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O4/c1-22(4-11-33(41)39-21-34(42)43)29-8-9-30-27-7-5-24-18-25(12-15-35(24,2)31(27)13-16-36(29,30)3)37-17-14-23-20-38-32-10-6-26(40)19-28(23)32/h6,10,19-20,22,24-25,27,29-31,37-38,40H,4-5,7-9,11-18,21H2,1-3H3,(H,39,41)(H,42,43)/t22-,24-,25?,27+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=JDNOFWJVNJRIBQ-DYBVFJNLSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357994 SCANS=566 52.20031 2923.880615 56.31374 2799.209717 60.1134 2613.051758 63.60025 2729.273438 75.238808 2820.932373 92.548508 17554.103516 92.555267 13165.948242 127.593513 3001.072754 130.065125 700000.875 130.085251 5062.341309 131.068329 3913.59082 143.073151 16804.640625 143.082977 2983.074951 144.08075 24666.849609 146.058975 4052.68042 158.096268 373360.59375 172.666214 3709.35376 174.055038 19663.552734 202.086029 872317.75 202.125092 4955.26416 203.088638 4801.592773 231.515213 3632.02124 273.71579 3653.344727 276.773621 3689.571533 417.861115 3907.638672 432.382355 20135.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016357995 PEPMASS=541.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IXLVZVXPOFLWTD-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357995 SCANS=567 51.810699 293509.90625 53.811859 142406.859375 55.01841 24930.494141 55.054901 88927.390625 58.14621 42297.277344 60.144901 25821.634766 60.147659 96697.15625 67.054901 194035.984375 69.070457 77219.507812 71.106216 24415.324219 76.039993 686933.8125 79.054878 145236.984375 81.070473 627747.875 83.08606 199244.765625 85.065277 190782.59375 85.07943 22069.566406 85.989548 28362.046875 91.054466 110663.226562 92.553238 110108.609375 93.070312 466007.15625 95.085953 683830.625 97.101402 54607.488281 98.054398 32509.740234 105.070236 344944.125 107.085793 821807.5625 108.011436 180741.9375 108.797546 23977.636719 109.005249 47385.097656 109.064697 51690.445312 109.094307 38793.410156 109.10144 632760.0625 111.080521 98462.054688 112.075493 71082.867188 117.07 46906.328125 119.085617 418175.625 119.759583 27578.525391 120.476372 25040.998047 121.064751 66632.554688 121.10128 712177.0 123.080254 71536.007812 123.116913 186451.453125 125.096153 33083.03125 126.022057 2712640.25 126.031174 302177.6875 131.085449 260391.5 133.101089 558198.5625 135.080902 31666.476562 135.116699 1002714.4375 135.124603 17417.957031 137.095871 99299.890625 137.132111 37289.265625 138.091263 41855.207031 143.08551 93596.710938 145.100906 435976.40625 147.116577 664583.25 149.095795 98699.921875 149.132263 727643.625 151.11145 106413.28125 157.100967 133179.84375 158.081207 187849.109375 159.116592 597513.25 159.128983 51855.09375 161.132172 577833.625 163.111465 169036.796875 163.147858 440870.15625 165.126892 103363.851562 171.116409 189531.25 172.096268 85107.0 173.132431 306320.3125 175.111221 46726.105469 175.147812 332643.15625 177.127182 561215.875 177.163361 172751.625 179.142654 55276.285156 185.132584 196522.328125 187.147858 401983.375 189.163391 288307.9375 191.142578 180532.203125 193.158142 32665.683594 198.112564 38458.925781 199.147964 209251.21875 201.163971 242732.34375 203.179016 344218.65625 205.158844 88815.789062 212.127716 45476.25 213.163589 482487.0625 215.179749 263887.96875 217.158432 56286.542969 217.194412 213890.78125 219.175339 40891.6875 225.163666 36621.648438 226.143402 29088.095703 227.179169 301159.78125 229.194412 147347.015625 231.174576 109613.21875 231.210327 67095.195312 233.189026 39831.503906 238.142654 29331.105469 239.178741 35966.148438 240.158691 39093.570312 241.194504 246305.671875 243.211029 60470.863281 245.190521 115520.367188 252.160019 57074.414062 253.194321 78589.085938 255.210602 97220.023438 257.22522 77010.21875 259.206268 58111.738281 267.210541 109764.492188 280.190552 35526.152344 281.225555 51396.644531 294.204224 27559.257812 323.272919 1143916.0 334.236877 35226.160156 341.283142 653886.9375 380.227112 40459.90625 382.242065 62286.785156 398.306122 33755.167969 410.274414 32139.216797 416.315155 544362.75 448.287109 1498142.375 466.297882 5775301.0 484.234528 40165.757812 484.30838 2590508.0 495.322662 281475.3125 513.330078 162370.234375 523.319458 890468.5 541.330383 1735264.625 541.396179 52292.238281 542.353027 49236.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016357996 PEPMASS=541.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IXLVZVXPOFLWTD-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357996 SCANS=568 50.40266 4398.969238 51.089401 3585.563232 51.81052 13882.276367 55.054989 20061.363281 58.146259 6588.294434 59.973511 5010.942383 60.147751 30066.15625 64.651581 5238.438477 67.054993 34778.734375 69.070557 13492.966797 76.035583 7849.210938 76.040009 233169.65625 79.054817 30238.080078 81.066116 9143.112305 81.070511 118378.265625 83.017838 5840.91748 83.086113 36642.449219 85.06517 19596.570312 91.054703 30239.345703 92.551071 29837.169922 93.070374 101942.945312 95.060654 13273.439453 95.085991 152525.875 95.092133 7320.598145 97.065002 6926.461914 97.101662 16099.924805 105.070107 87905.523438 107.085838 176768.90625 108.011543 41859.480469 109.005173 33252.234375 109.064873 14300.050781 109.094337 7549.763672 109.101448 118668.164062 111.080643 18488.855469 112.075912 20220.417969 112.086807 7356.436035 117.069832 12382.685547 119.085663 92977.367188 121.065018 11521.703125 121.101227 189047.578125 123.080177 16416.685547 123.11689 41998.0625 125.096733 11561.47168 126.021896 503523.59375 126.031464 137849.828125 131.085556 57817.105469 133.101089 134386.25 135.080353 10668.549805 135.11673 228244.90625 137.096039 20691.03125 137.13237 14955.664062 138.090881 7434.556152 143.074646 5658.760742 143.085236 19434.255859 144.080963 10793.016602 145.101074 93907.015625 147.116745 135679.546875 149.096344 30733.746094 149.132431 179114.4375 151.111923 41076.449219 151.147797 6550.0 152.107437 6776.931641 153.12709 5709.692871 156.07666 9621.541016 157.101028 36466.425781 158.081161 80780.03125 159.116623 133934.9375 159.239532 5108.524902 160.075058 6628.543457 161.11911 6542.171875 161.132233 114131.320312 161.889252 5711.063965 163.111679 45809.078125 163.147858 99934.101562 165.127121 22563.90625 168.212646 6670.393555 169.101425 9030.402344 171.116287 32575.234375 172.096603 26834.318359 173.132294 72693.507812 174.091446 24208.861328 175.095078 6989.515625 175.111557 13731.494141 175.147873 68075.882812 177.11409 3889.093262 177.127151 161400.21875 177.163208 54681.761719 179.142792 14679.863281 184.097015 13122.899414 185.131989 32936.617188 186.112 6193.252441 187.14801 77421.296875 187.164032 7178.751465 189.127289 15983.979492 189.163269 83357.203125 191.14296 64771.5 191.179642 9632.941406 192.58551 6600.806152 193.158264 13637.746094 199.148254 46609.011719 200.128036 7190.295898 201.163727 54342.519531 203.17955 57982.886719 205.158463 32992.570312 210.112778 6090.231445 212.126953 10804.762695 213.163651 96764.210938 214.142395 6029.652832 215.179092 53077.769531 217.158798 14598.416992 217.194672 39313.710938 219.174484 16471.900391 224.129181 8877.682617 226.143173 29047.302734 227.178833 67272.039062 229.194519 25816.041016 231.173447 35754.355469 231.210281 15753.773438 233.189026 8102.425781 238.143463 15288.302734 240.159225 33951.882812 241.195221 56433.269531 243.210831 15989.978516 244.601852 7928.964355 245.19017 29946.246094 252.158966 49860.148438 253.194946 12345.607422 254.174149 19767.720703 255.211655 8758.03125 259.206757 14154.654297 266.17572 19108.804688 267.208832 13590.703125 280.190765 20052.466797 281.22641 9607.501953 294.206726 16357.857422 297.257172 8966.447266 299.271759 10089.90918 306.206177 13770.654297 308.219421 8431.619141 320.222046 23728.404297 323.272858 325139.46875 330.098511 6132.944336 334.235687 10477.74707 341.283356 313927.4375 351.132782 12455.50293 366.765228 6518.268555 368.163208 7099.364258 398.304321 22521.466797 416.315247 453202.75 466.29837 246396.21875 484.308472 45745.675781 495.324402 74864.4375 523.319885 97331.1875 541.330994 676769.0 541.39801 13798.638672 542.327393 9266.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016357997 PEPMASS=558.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O6S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-37(34,35)36)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29H,4-17H2,1-3H3,(H,30,31)(H,32,33)(H,34,35,36)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=IXLVZVXPOFLWTD-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357997 SCANS=569 51.81078 5085.907715 56.73748 2423.299561 60.14764 19008.125 67.054848 7148.571777 69.07048 2934.900146 76.036209 3892.848145 76.040024 47656.867188 79.054764 8098.580566 81.070419 30390.580078 83.085876 8075.807129 85.065117 5974.91748 91.054604 11018.370117 92.549767 12772.669922 93.07029 20522.228516 95.060417 5084.375977 95.085983 33598.59375 100.829071 2714.855957 105.07019 26846.839844 106.387543 2910.70752 107.085861 44439.101562 108.011688 10346.921875 109.101433 23025.330078 112.075737 3868.815918 119.085808 22493.275391 121.064911 7095.277832 121.101357 36694.824219 123.048759 2951.088379 123.080589 4179.341797 123.116783 6997.833496 123.160431 3563.18457 125.095963 3528.579346 126.022011 106486.609375 131.085175 10469.805664 133.101334 27813.798828 135.116852 53286.308594 137.095749 5537.685547 140.014908 2772.79248 140.03717 13029.986328 142.033051 23396.494141 143.0858 3078.675781 144.080627 13167.419922 145.100815 25782.076172 147.116776 33430.082031 149.095718 8756.763672 149.132294 34222.8125 151.111801 10796.424805 157.100876 7637.897949 158.081009 15634.168945 159.067352 6402.555176 159.11673 33655.070312 160.07515 4977.295898 161.13208 22829.195312 163.111572 14662.662109 163.147583 19588.714844 164.364929 2802.316895 165.127441 6746.139648 171.116394 6447.027344 173.132675 15544.595703 174.091125 22364.041016 175.147629 12129.493164 177.127182 32713.898438 177.163055 10028.869141 185.131912 9638.022461 187.148666 19744.533203 189.163635 20691.144531 191.142868 16333.0625 193.158096 5270.297852 198.113083 3620.240967 199.148514 8694.681641 201.101807 3748.476318 201.163757 14870.736328 203.179245 13299.496094 205.159119 6213.990234 212.127747 4708.009277 213.163132 20269.6875 215.179947 10176.079102 217.107971 5037.490234 217.158768 4441.416016 217.195175 9028.55957 219.173752 5774.481934 226.144119 4119.612305 227.179169 16280.974609 229.195892 5392.182617 231.175201 6686.097656 233.188858 5352.169434 238.14296 4805.15332 240.158386 5417.325195 241.194641 11292.529297 243.210388 7914.520996 245.189407 6250.544922 252.159348 7707.980957 255.212158 3655.709473 266.174408 3997.223877 280.189819 3773.794678 320.219238 4507.521973 323.272766 72057.34375 341.283081 60365.125 398.303528 4093.501221 416.315399 124494.460938 449.621765 3610.604492 466.298615 65237.558594 483.314514 11246.570312 484.309814 17990.529297 490.227295 3363.493408 495.323761 16493.353516 523.31958 36419.789062 540.335632 7504.225098 541.329895 360620.03125 541.398926 4651.731445 558.350098 33089.082031 567.933105 3791.356689 END IONS BEGIN IONS TITLE=CCMSLIB00016357998 PEPMASS=576.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=SGICJIQCPNKSRM-LVXVHFIGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357998 SCANS=570 59.591122 2590.738525 60.419979 2230.558838 64.045952 2985.026855 66.30513 2916.748535 69.15596 2583.864502 74.096901 4059.906006 81.070396 6786.735352 83.086227 2846.299072 86.456383 2926.246094 91.054359 3243.804199 92.548088 7312.906738 92.554482 12261.0625 93.070503 3318.707275 95.085777 5423.885742 105.070061 10578.476562 105.725227 3847.60791 107.085571 7374.880859 109.101196 4412.976074 112.044708 3156.726074 117.853722 2833.031494 119.085533 6189.67041 121.101028 8009.240723 131.072388 5077.025391 133.101013 6418.82666 135.116821 5431.563477 143.072617 6100.131348 144.080856 17047.708984 145.101273 3686.028076 146.059921 27609.0625 147.116867 6599.829102 148.075119 5239.344238 149.131897 5993.380371 157.099777 3978.242188 159.067719 19615.863281 159.116592 3275.86499 160.07515 6499.28418 161.132202 3503.61377 162.090881 9156.553711 172.075836 5585.863281 174.091141 215114.0625 174.103394 3633.726318 174.440613 3125.869873 177.12677 5810.730469 185.133011 5428.028809 203.144257 3096.706543 213.165024 3544.265137 323.273834 7149.577637 341.281525 5796.239746 383.158539 6721.556641 384.15921 8678.869141 386.341095 8258.896484 415.328796 37600.710938 502.299225 3354.056152 531.315552 4570.118652 576.414917 57323.417969 577.326843 9390.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016357999 PEPMASS=576.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=SGICJIQCPNKSRM-LVXVHFIGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016357999 SCANS=571 50.87048 29402.160156 52.910759 31071.314453 56.908001 31342.835938 61.11665 31803.568359 64.046043 292842.0625 65.00602 31046.210938 67.054787 70311.28125 76.040024 368996.15625 79.054832 40113.128906 81.070442 244999.0625 81.941116 38492.351562 82.680458 31199.28125 83.085968 73544.609375 85.065086 42048.839844 91.054863 58472.84375 91.851677 33729.929688 92.54921 183336.5625 92.55545 74486.28125 93.070183 140229.953125 95.086151 221809.0625 105.070183 115565.757812 107.085701 324322.84375 109.101486 219010.203125 111.079727 36607.113281 112.076424 50509.679688 113.094421 34445.121094 115.054443 54974.1875 115.982033 36055.726562 117.069763 214276.828125 118.065086 110307.078125 119.085327 123212.125 121.101433 287638.90625 123.116859 97187.59375 129.069809 39806.480469 131.085526 148594.453125 132.080627 157653.3125 133.100998 222704.34375 135.116882 303536.84375 137.096024 36385.359375 143.073364 41537.820312 143.08577 50965.105469 144.080643 9274250.0 145.101151 159931.125 147.116272 239399.0625 149.095108 40224.621094 149.132248 297009.6875 151.11142 65794.34375 157.101196 41986.179688 158.08136 166017.296875 159.11647 300443.0 161.107727 74481.8125 161.132446 206173.6875 163.111526 131761.09375 163.148315 161143.421875 165.127014 48659.0 171.116333 66115.265625 172.096191 37412.789062 173.132629 118762.78125 175.147842 120571.5 177.126938 279186.5 177.163864 48615.992188 185.132187 101159.742188 187.148239 163522.703125 189.164108 117601.304688 191.143051 94264.8125 199.148071 123820.46875 201.164444 94682.398438 203.178986 82501.390625 213.163116 205426.703125 215.180023 83660.328125 217.195236 70466.328125 227.179184 97186.453125 229.195358 87851.351562 231.173676 66718.601562 239.181091 54038.421875 240.159714 37051.582031 241.194351 75508.789062 252.159622 101004.039062 323.27359 451528.40625 339.268036 53661.976562 341.283112 415091.125 370.311401 112416.34375 416.315338 323427.71875 433.342163 443930.9375 445.341858 2410013.75 482.04599 40604.558594 533.859985 38967.109375 576.415466 5513780.0 577.419189 82864.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016358000 PEPMASS=576.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H53N3O3/c1-23(8-13-33(40)39-22-34(41)42)29-11-12-30-28-10-9-25-20-26(14-17-35(25,2)31(28)15-18-36(29,30)3)37-19-16-24-21-38-32-7-5-4-6-27(24)32/h4-7,21,23,25-26,28-31,37-38H,8-20,22H2,1-3H3,(H,39,40)(H,41,42)/t23-,25-,26?,28+,29-,30+,31+,35+,36-/m1/s1 INCHIAUX=SGICJIQCPNKSRM-LVXVHFIGSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358000 SCANS=572 50.590851 100542.625 53.996422 107000.804688 55.055119 155474.578125 59.262718 123367.226562 61.810051 109954.484375 64.039337 146913.359375 64.046043 1741861.5 67.054703 402967.0 69.070633 209706.046875 70.065781 950041.8125 75.127907 152249.984375 75.131866 123688.132812 76.036133 169126.34375 76.040001 1812162.125 79.054787 492864.96875 81.070511 1414334.125 83.085991 462661.21875 85.065407 266717.09375 91.054672 460080.71875 92.551941 674302.0 93.070312 1310914.125 95.085953 1486146.0 105.070084 859233.125 107.085793 1799347.375 109.101509 1360501.125 111.081253 152940.328125 115.054321 334636.75 117.069939 1301281.0 118.065247 459371.71875 119.085564 1402372.625 121.10128 1844218.625 123.080223 283126.3125 123.116699 427125.53125 125.09594 229869.359375 131.085571 665460.4375 132.080429 874150.75 133.101074 1756608.875 135.116638 2277647.0 137.095581 236725.484375 138.090927 164968.96875 143.073471 749199.25 143.083542 229952.3125 144.080643 56924520.0 145.06459 306958.28125 145.101028 1039826.875 147.116608 1851816.75 149.095612 323383.71875 149.132385 1752662.625 151.111679 354222.34375 155.059753 231630.03125 156.065781 204047.046875 157.100586 339019.53125 158.081024 1032066.1875 159.116852 1554777.0 161.095444 242558.546875 161.1073 1398347.875 161.132263 1644207.625 163.111328 818097.625 163.147934 986765.6875 165.127548 195090.578125 171.116714 227299.15625 172.096649 214227.46875 173.131912 884900.75 175.111221 295582.0 175.147873 963076.0 177.127029 1800371.625 177.163406 388607.71875 183.11615 192280.84375 185.132401 498079.71875 187.148163 914641.0625 189.127502 178368.40625 189.163574 867641.1875 191.143234 527100.8125 197.132721 186603.40625 198.111481 178967.515625 199.147919 486991.6875 199.348862 159805.625 201.163742 1046136.5 203.143372 228611.828125 203.179092 482064.5 205.158508 320046.84375 209.252579 175641.015625 211.148193 242182.671875 213.163071 630781.1875 215.178818 770964.3125 217.157822 239262.890625 217.194977 291207.0 227.179123 436827.75 229.15834 182816.921875 229.195114 201023.875 231.174713 294262.5625 238.143463 355222.3125 241.194931 367037.375 245.188782 210257.984375 252.158707 354987.8125 280.191986 210010.984375 301.669098 149203.25 321.256592 453587.96875 323.273438 1231781.125 339.269836 722539.4375 341.283081 908654.25 369.274139 160335.359375 370.31134 456522.0 414.29953 571545.8125 416.314789 1005966.375 445.341827 18835120.0 559.392639 260261.796875 576.415222 32975820.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358001 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=OVAKOALPIFNYTC-UHNFSXCDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358001 SCANS=573 61.48877 109473.78125 63.20768 10283.282227 63.676559 9829.032227 67.054932 39841.59375 69.070389 16486.566406 72.646927 8925.436523 76.039932 147597.859375 79.018204 12727.47168 79.054672 38761.871094 81.070427 90193.257812 83.086143 35276.019531 85.065338 13019.742188 90.037827 21900.927734 91.054604 51028.015625 92.033463 22625.835938 92.548126 28449.509766 92.554657 38515.890625 93.070183 115504.117188 95.085869 134071.9375 103.054733 32798.011719 105.070129 285212.96875 105.076981 20689.564453 107.085808 122193.179688 109.101433 101931.625 111.080597 13640.696289 111.566673 11256.96582 119.085938 82881.875 121.05571 21615.824219 121.058006 20948.080078 121.064842 1271156.75 121.101173 152753.296875 122.096443 76184.265625 123.116997 36204.957031 125.095848 10467.185547 131.085632 32817.605469 133.101135 93699.84375 135.116745 165576.875 136.041962 14356.603516 137.096146 19625.421875 138.037811 13472.701172 138.091034 225776.0625 143.085617 12400.609375 144.080948 19470.742188 145.101059 77180.414062 147.116531 108893.710938 149.096909 13099.147461 149.132523 97610.632812 151.111755 18885.390625 157.101166 17174.597656 158.080643 71286.3125 159.116592 99395.125 161.132355 109253.25 163.112015 51227.148438 163.147766 62570.066406 165.127472 17831.810547 167.009064 12731.954102 171.116776 24308.498047 173.132507 51453.886719 174.091507 16333.243164 175.111725 16466.134766 175.147781 48935.742188 177.127136 111782.890625 177.1633 25113.324219 179.143234 17752.302734 185.132782 37908.898438 187.147232 65040.769531 189.127014 18583.753906 189.163773 46487.371094 191.14325 42839.414062 199.147598 26673.667969 201.163727 40934.03125 203.179489 46574.488281 211.035049 27636.878906 213.163956 57222.386719 215.179825 45781.253906 217.159256 16953.837891 217.195145 21762.632812 227.179153 31141.363281 229.195602 18030.646484 231.174576 19409.185547 239.178482 12554.199219 240.160904 12946.899414 241.195557 28711.800781 252.159164 19633.013672 267.211914 13606.030273 323.27301 107216.398438 341.283875 80503.257812 416.315308 56083.664062 418.324951 12921.426758 435.031158 14343.944336 443.262604 23900.375 461.272949 18134.244141 518.290405 15401.912109 535.388672 157424.03125 536.30304 23552.84375 553.399963 2044532.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358002 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=OVAKOALPIFNYTC-UHNFSXCDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358002 SCANS=574 58.809711 120608.539062 59.553661 119955.929688 61.488739 1758609.625 63.60463 102420.226562 67.054871 476618.46875 69.070518 168208.828125 69.212769 106351.515625 73.049911 120093.40625 76.040009 1747528.625 79.05471 368612.8125 81.070534 1487396.125 83.085953 344954.78125 91.054642 469093.875 92.547783 236516.140625 92.553909 488014.6875 93.070312 1529280.0 93.349136 111211.375 95.050438 116067.960938 95.086014 1602104.625 97.101936 139196.078125 103.054283 271391.15625 105.070229 1070768.0 107.0858 1755701.625 109.101471 1192447.75 111.080498 155897.921875 111.987244 112265.664062 112.07605 225544.234375 117.069946 118510.828125 119.085617 786632.9375 121.064911 14853789.0 121.101212 1952569.25 122.389313 146135.34375 123.080833 170221.5625 123.117027 423052.96875 124.021202 131566.921875 131.085373 511436.0625 133.101044 1373930.75 135.116776 2214463.0 137.096085 232481.046875 138.091187 2535615.75 143.086319 186227.3125 145.101242 1000778.8125 147.116791 1210814.75 149.09642 214939.1875 149.132538 1514567.5 151.111984 381721.84375 157.101089 383432.59375 158.081177 650470.5625 159.116852 1519033.25 161.132492 906580.875 163.111465 713599.75 163.147903 1126598.75 165.127167 125890.25 171.116821 292682.0625 173.132111 489159.21875 175.111404 196290.4375 175.147797 424987.90625 177.127151 1690121.625 177.163818 407760.75 185.132401 303454.8125 186.112122 143386.328125 187.147888 644371.3125 189.163513 684949.0625 191.142395 420853.125 199.147125 268836.9375 200.129028 140192.015625 201.163834 493217.40625 203.179398 459159.53125 205.158234 262794.96875 213.16333 638762.3125 215.179321 329302.46875 217.195053 284436.5 227.179092 438253.125 229.195038 158552.890625 231.174301 253789.640625 232.175354 136959.28125 240.159164 205671.515625 241.195099 344910.65625 243.21138 157931.421875 252.159637 308260.9375 259.206085 158142.140625 278.127838 129425.671875 323.27243 1213343.375 341.284454 839295.5 416.315552 416468.09375 433.34021 776299.4375 535.389954 266224.6875 553.399414 32330516.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358003 PEPMASS=553.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=OVAKOALPIFNYTC-UHNFSXCDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358003 SCANS=575 56.37265 4427.410156 57.21463 2307.657959 61.075958 2273.908691 61.485931 2563.195312 61.488571 8368.279297 70.155327 2626.727051 72.044868 5295.083496 72.081467 56807.726562 74.097076 42612.863281 77.078957 2802.823975 85.707878 2581.611084 92.552757 19951.414062 92.826401 2907.95166 93.070351 4299.737793 100.076263 16358.84082 105.070129 3587.736084 121.065269 2688.297363 121.101288 4582.455566 122.097351 3186.593262 124.087311 3686.062988 125.032188 2609.569824 138.054504 7603.858398 156.138397 9584.375977 158.096008 9848.734375 166.086349 8761.693359 174.091995 3645.308838 177.915359 2713.247803 183.728745 3471.79541 184.113083 4394.30127 186.090836 7551.791504 188.070694 6209.086914 198.126343 3424.954102 202.085983 5258.367188 240.136642 4226.51416 390.280243 3656.356934 416.257385 6708.721191 434.26828 12136.172852 452.276306 6137.631836 489.347809 4194.491211 495.384064 3698.250977 507.35788 79494.226562 553.39917 161806.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016358004 PEPMASS=553.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=OVAKOALPIFNYTC-UHNFSXCDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358004 SCANS=576 51.36684 14559.168945 53.14365 5087.583496 53.368031 14876.936523 55.054958 8009.625977 55.36908 3739.540283 58.065762 11259.350586 61.48056 26575.960938 61.48558 6948.64502 61.489071 58453.164062 67.055008 22945.65625 69.070374 3941.044189 72.044991 27254.400391 72.081291 4820.581055 74.09288 7707.0625 74.097099 163446.546875 76.039772 14919.171875 79.054718 16664.613281 81.070412 45916.800781 81.544403 3312.044922 83.085907 14426.053711 85.065132 11942.129883 91.054626 14330.166992 92.553886 13205.630859 93.070229 39297.691406 95.085899 69046.484375 95.691856 3819.26709 100.075996 117541.601562 105.070213 53877.839844 107.085663 70070.390625 109.101448 56956.335938 111.080429 6297.734375 112.076042 4607.842285 112.111702 4712.722168 116.641212 3811.286133 117.070351 4813.393555 119.085617 34434.972656 121.064133 3886.815186 121.101196 69988.96875 122.026909 7808.451172 122.096008 3935.449219 123.080612 6056.045898 123.116669 15320.456055 128.10675 11004.708984 130.064774 21024.283203 131.068466 4419.852051 131.085144 17711.226562 132.044067 6043.274902 133.101105 55885.996094 135.116608 70734.53125 140.037369 795714.1875 142.122391 15679.688477 143.073471 5131.41748 143.085571 6784.054199 144.080399 11110.157227 145.100723 21657.841797 147.116516 46297.414062 149.132309 49440.90625 156.138107 118873.765625 157.100601 10529.618164 158.060257 6209.202637 158.080734 4864.504395 158.095749 8692.898438 158.153061 3676.166016 159.116806 32790.554688 161.132233 40980.429688 162.055008 5041.682617 163.111343 12195.180664 163.147675 25432.509766 170.059296 8896.914062 170.153442 34380.117188 171.116531 9051.03418 172.075592 5218.306641 173.132538 11932.15918 174.055252 7614.659668 174.091309 4049.940918 175.111679 13563.980469 175.147354 17146.054688 176.070694 12501.172852 177.126572 36851.6875 177.162354 4256.235352 178.086487 3995.277588 182.153732 13249.019531 184.075562 6033.535156 184.169327 14444.964844 185.13266 7609.394043 186.054565 6468.819824 187.147858 14106.455078 188.07016 13852.881836 189.162857 24041.511719 190.085083 9947.915039 191.143707 8581.305664 196.075729 5012.566895 196.16951 7826.61084 197.132797 4452.077148 198.185425 13536.785156 199.14827 10455.063477 200.070786 6796.879395 201.163208 10376.199219 202.085678 33540.035156 203.089417 4513.30957 203.178909 18321.570312 204.101379 4826.831055 210.090668 4962.567383 210.185196 4688.389648 212.200409 6016.589844 213.163132 30483.791016 214.086304 5014.41748 215.178909 9662.915039 216.101685 13049.921875 217.194687 13401.711914 218.116882 4433.252441 222.035904 4832.843262 224.105835 6506.802246 224.200073 16212.032227 225.163635 5983.334473 226.085236 6351.356934 226.21698 8389.143555 227.178207 11079.862305 228.101761 7425.395996 229.194519 6690.38623 230.117126 10438.211914 232.095993 5725.321289 236.106354 5375.489746 236.200134 4301.380371 238.121597 9378.717773 238.215836 14637.847656 241.194717 7575.200195 242.115677 4852.895996 250.215851 14644.817383 252.232086 12187.231445 254.116745 4517.433594 256.132507 11017.655273 257.227325 6969.314941 264.230499 6169.77832 266.247589 6406.258301 273.893433 3930.430664 278.247986 5609.908691 284.16571 5998.117676 292.262299 4939.160156 306.275269 6730.565918 318.142456 4657.147461 319.141968 5035.927734 323.272827 61848.445312 331.155212 7104.879395 332.154236 12316.012695 332.294403 9227.250977 333.15918 6231.957031 341.283661 10235.967773 350.210419 4083.183105 354.20871 7146.222168 394.239227 30423.492188 396.257416 28837.193359 414.24823 6325.106445 414.372314 520480.28125 424.214783 11290.0625 424.283813 5837.276855 450.26059 16638.490234 460.283203 24639.333984 462.235077 7731.058105 462.302643 313355.53125 462.370117 5951.365234 478.294006 83200.625 480.313385 275612.4375 498.324615 78297.664062 522.377258 11228.855469 525.294861 7947.75 535.316956 44773.820312 553.323914 460693.78125 553.402222 1069913.5 553.575317 5710.858887 554.327393 4506.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016358005 PEPMASS=575.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H52N2O4/c1-22(4-13-31(38)36-21-32(39)40)28-11-12-29-27-10-7-24-20-25(35-19-16-23-5-8-26(37)9-6-23)14-17-33(24,2)30(27)15-18-34(28,29)3/h5-6,8-9,22,24-25,27-30,35,37H,4,7,10-21H2,1-3H3,(H,36,38)(H,39,40)/t22-,24-,25?,27+,28-,29+,30+,33+,34-/m1/s1 INCHIAUX=OVAKOALPIFNYTC-UHNFSXCDSA-N PUBMED=3-oxo-glycolithocholate_P8_A2_batch2.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358005 SCANS=577 52.14085 2363.530029 52.641361 2439.343018 54.893379 2470.543701 67.049294 2797.494873 74.097183 21093.201172 75.866447 2888.517334 77.039413 2947.080811 77.120369 3869.260254 79.05481 7413.274902 91.054863 3408.265381 92.551918 17146.097656 103.05471 5967.945801 105.033783 6339.131348 105.070267 60371.324219 106.07357 13766.975586 108.19455 4065.434082 129.056564 4633.733887 130.065125 853959.125 131.068161 7181.446289 132.08049 10170.558594 143.073074 27408.21875 146.060089 45638.898438 158.060318 6672.182617 158.096298 413282.65625 172.07547 21101.595703 174.054642 21224.894531 174.091278 7156.979492 191.084854 5031.430664 202.086029 612452.25 203.089645 6379.978516 219.14946 10687.013672 352.14856 4805.889648 414.295288 4123.204102 430.363007 4052.953369 449.405396 3239.025635 455.209595 12887.49707 456.214691 49364.039062 530.376587 3915.931885 575.286682 25787.455078 575.426147 25449.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016358006 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358006 SCANS=578 53.922161 27068.417969 57.92448 33707.160156 57.92522 45816.578125 57.928501 294025.75 57.932449 39471.773438 62.852211 20282.480469 76.039963 391877.4375 80.985291 23878.544922 81.070358 105558.882812 83.086113 32781.390625 84.081207 57346.015625 85.065201 46105.644531 90.055428 639634.5625 91.054733 21462.410156 92.550056 164249.953125 92.556396 55573.453125 93.070267 81340.359375 95.085907 186633.46875 105.07003 88731.984375 107.08577 198552.265625 109.101707 122097.453125 109.107986 25533.041016 112.075722 44401.34375 119.085762 178820.875 121.101509 263986.3125 123.116837 44209.617188 125.096268 45762.136719 129.10112 27554.234375 129.147781 24902.511719 130.086243 158511.9375 131.08522 35689.667969 133.101196 240894.125 135.116684 303962.5 137.095764 64451.429688 143.085571 35828.296875 145.101227 143754.765625 147.11673 454835.40625 149.095932 53801.761719 149.132294 414945.1875 153.12709 22272.082031 154.086441 37083.207031 155.08519 28978.814453 156.06546 125262.117188 157.100983 73313.375 158.081024 649335.9375 158.094284 30701.707031 159.116776 261013.765625 161.095734 39506.488281 161.132248 557915.1875 163.111389 325023.96875 163.147827 278945.0 166.122574 33466.980469 169.101273 55660.003906 171.116516 76305.273438 172.096268 52696.132812 173.132034 154656.1875 175.111542 190181.875 175.147644 478849.71875 177.127274 363946.75 177.16362 83966.65625 183.116867 57968.953125 184.097031 43816.203125 185.132324 134044.203125 187.148682 144491.375 189.127258 279323.1875 189.163712 188779.15625 191.142838 74770.28125 197.133072 119440.054688 198.112167 59993.171875 199.147736 146177.640625 201.163406 555910.875 203.143051 118659.828125 203.179703 66179.859375 205.158096 36717.148438 209.132568 30971.865234 210.111923 34704.457031 211.148453 222755.015625 212.127228 62634.808594 213.163528 133037.203125 215.143387 48625.625 215.17894 400905.59375 217.159012 121965.820312 217.194366 38022.355469 224.127533 46429.617188 225.163986 184847.515625 226.143341 43562.425781 227.142944 27754.095703 227.179718 117098.507812 229.158936 231462.453125 229.194656 131917.953125 231.175003 49427.371094 238.143784 156025.375 239.178665 170719.421875 241.194427 46798.789062 243.173935 134230.546875 243.210205 105287.171875 247.168808 26116.564453 250.143433 96117.5625 252.159653 205759.0625 253.195251 37436.636719 257.189056 170838.875 264.159393 104081.664062 265.194153 51484.851562 266.175018 102885.625 278.174896 76425.648438 280.190521 36016.578125 292.190704 68085.109375 294.204895 42216.066406 295.241333 45258.398438 297.22226 31473.333984 297.257233 110139.421875 304.190643 112079.835938 306.204559 44589.050781 311.237427 35235.28125 311.27298 45547.738281 317.226257 76932.242188 318.205017 41089.808594 321.256866 614641.1875 332.221497 68843.609375 335.237244 121551.078125 339.267731 925728.6875 353.244385 60564.136719 357.279388 37790.683594 376.877106 28593.904297 381.582458 26876.539062 391.838928 26971.791016 410.268829 156207.125 414.244385 55852.980469 414.299988 1099737.75 428.27829 90271.25 451.11026 24559.265625 457.303314 39905.671875 485.300262 156145.234375 499.870178 32519.496094 503.356384 349572.875 504.365814 58810.101562 521.357117 4710383.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358007 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358007 SCANS=579 51.74781 2977.970703 53.740002 2747.189941 56.255581 3443.287598 57.07045 3686.216309 60.720261 4070.377441 67.054779 5070.666992 69.070389 3388.07373 73.335861 3050.064697 75.810272 3073.263672 76.039886 6082.736816 79.054802 5607.449219 81.070412 30480.986328 83.085838 9006.473633 85.065041 14017.539062 89.072166 4033.19043 91.054482 6095.059082 92.54808 8326.170898 92.554176 14369.21582 93.07032 20535.400391 95.081108 3313.236816 95.08596 32100.402344 97.064758 3603.29834 100.069519 5110.17627 100.07608 152276.28125 102.018539 14217.695312 102.049309 5800.17627 102.05529 76777.96875 105.070084 19590.814453 107.085869 46991.285156 109.101357 36359.75 111.080353 6229.192871 114.091347 29805.53125 116.070412 8014.20459 118.086449 7976.079102 119.085587 37005.777344 121.101257 65099.933594 123.080383 4533.092773 123.116478 14495.882812 125.095818 13027.950195 126.090919 11731.076172 128.106583 14730.956055 129.070282 4917.908691 130.04982 46795.074219 131.085129 22113.785156 132.080917 4716.887695 133.101028 61080.660156 135.080109 7213.016113 135.11676 97184.757812 137.09581 20142.291016 138.091263 4016.551758 139.111374 6125.908691 140.106903 19398.419922 142.122314 12136.458008 143.08577 4440.207031 145.101013 38127.417969 147.116699 105058.960938 148.060242 128843.804688 148.072052 5817.32666 149.09584 17157.005859 149.132278 117258.039062 151.111374 25964.783203 152.106339 10500.999023 154.122314 41205.550781 155.086197 5798.080078 156.138687 4786.799805 157.101212 9286.722656 158.081177 5436.931152 159.116699 80453.164062 161.096344 6720.224121 161.132294 157993.484375 163.111496 92668.78125 163.147812 70307.851562 165.126892 11725.676758 166.122269 27945.638672 168.138107 33626.722656 169.100739 5982.799805 171.116531 16855.783203 173.132095 43927.445312 175.111908 36339.808594 175.147888 178950.234375 177.127136 121890.851562 177.163574 11294.392578 178.122375 9504.552734 180.137924 72485.460938 182.153931 14014.998047 183.116913 5739.199219 185.132004 46350.875 187.111969 4498.713867 187.147827 57369.207031 189.127243 48829.253906 189.163467 90063.179688 191.14267 41859.195312 192.137741 25112.546875 194.153564 59712.082031 197.132065 17137.037109 199.147705 41552.105469 201.128357 4157.037109 201.163513 209468.0 203.143326 34929.789062 203.17926 39270.632812 205.158386 14668.424805 206.153641 38118.882812 208.169693 23230.064453 209.13092 5383.963379 211.147461 50749.566406 213.16333 43713.253906 215.143219 13329.988281 215.179092 174248.5625 217.158188 29302.271484 217.193649 18166.173828 220.169098 26752.533203 222.184814 13538.044922 225.163635 43756.925781 227.179214 47412.519531 229.159103 43975.695312 229.194504 67010.015625 231.174088 32172.074219 234.183975 21017.083984 236.200439 5655.838379 237.1642 5509.790039 239.179077 39454.542969 241.19455 43403.53125 243.174469 34406.925781 243.210403 52407.652344 245.189453 9721.082031 246.184219 37589.769531 248.200485 20064.71875 250.213608 3954.469971 251.178452 10725.708984 253.194672 8428.165039 255.172836 4404.199219 255.210373 5947.995605 257.189697 47818.753906 257.216675 4425.880859 257.226501 3441.939453 260.201202 28464.652344 262.217285 8077.452637 265.193176 22130.857422 267.210083 7158.314941 269.190216 6467.376465 269.224701 3562.391602 271.206116 4235.517578 274.216553 28797.681641 279.210175 15394.21582 281.225891 6116.125488 283.204895 13993.456055 283.239319 3501.800781 293.226196 7517.322754 295.241821 17691.308594 297.225647 7072.030273 297.256317 26883.080078 300.230804 9809.041016 311.236969 9477.175781 311.273407 15892.424805 321.257111 442299.4375 338.283508 38037.019531 339.267731 743812.875 341.209686 4946.302734 356.203094 10545.666016 356.294128 1724428.375 374.304626 124347.421875 375.270203 4458.748535 406.756897 4136.388184 414.299011 3777.387939 416.245972 4443.829102 485.353302 8499.166016 486.321655 7307.914551 503.34906 4796.634277 504.338074 4253.382812 521.356628 12720.09375 527.705627 4471.559082 END IONS BEGIN IONS TITLE=CCMSLIB00016358008 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358008 SCANS=580 52.036282 2871.013428 52.03841 9087.486328 54.035412 5324.334473 57.406391 2533.221436 64.096916 3247.330811 76.040031 27263.667969 78.859833 3048.613525 79.810547 3117.057861 80.075233 2916.504639 80.604851 3279.645508 81.070267 3356.435791 85.065208 8281.712891 88.682732 2647.090576 92.550926 30303.021484 93.070236 3676.558594 95.086327 3690.367188 104.070976 50477.15625 105.070251 5427.671875 107.08577 7643.271973 109.101379 10070.098633 111.767288 2673.272461 112.038979 2726.468018 112.075844 12863.725586 114.055733 4893.878418 119.085457 12140.029297 119.108742 3028.262451 121.065407 3194.117432 121.101089 8757.891602 123.11647 5543.148438 123.676132 2991.655273 125.096069 5251.921875 131.085556 9483.134766 132.101974 18518.583984 133.100967 26464.767578 135.116684 24254.990234 137.095917 4974.810547 143.085434 6718.581055 145.101074 18777.632812 147.116318 19122.652344 149.132721 5303.494629 151.111542 6741.97168 155.67778 3306.890869 156.06514 4155.023926 157.100922 7049.98584 158.080948 28655.048828 158.092957 4056.4375 159.116577 25686.919922 161.132248 21821.755859 163.11145 7685.643555 163.147919 3609.189209 165.127319 3247.450928 168.101212 5161.292969 169.101303 7084.423828 171.116669 10606.482422 173.132919 16128.264648 175.112061 5522.955566 175.147766 15825.410156 177.127289 13483.356445 180.497421 3156.93042 183.116547 6540.629395 184.097153 5224.657227 185.132431 13230.767578 186.112167 12335.597656 187.148193 20124.355469 189.127243 9901.205078 189.164032 8389.394531 191.142685 5405.827148 195.116608 4335.73584 197.132004 5036.858887 199.147522 16184.832031 201.163452 21320.439453 203.178299 5187.936523 209.132385 12781.958984 211.147568 10637.181641 212.128189 7248.475586 213.163208 22458.652344 214.143799 13066.676758 215.179764 12880.116211 217.158905 5034.984863 223.148712 6863.941895 225.163498 8108.20752 227.142456 11955.577148 227.178909 19154.550781 229.15892 7921.424805 229.194946 4518.336426 231.173325 3799.869629 235.149155 4011.474365 237.163376 13655.37207 238.145126 3875.575928 239.179306 10730.936523 240.159424 4930.680664 241.157883 7694.036133 241.195007 12864.160156 243.173767 8042.661133 243.209564 3961.574463 245.19014 5100.414551 249.162292 3395.236816 250.140778 4113.228516 251.17804 5895.089355 252.159515 5654.882324 253.193909 3635.778809 255.173706 10619.325195 255.211487 7792.606445 257.189117 6824.077637 265.19519 3971.37207 266.173737 6243.212402 267.210236 3784.452393 269.224121 4245.785156 291.172577 3891.855957 291.207977 3822.800293 295.205566 11011.529297 295.238708 4964.82959 304.188934 3796.253174 309.258759 3414.957275 319.241669 36222.261719 321.257874 6308.345215 329.227417 4454.631836 332.223083 7107.325684 334.237762 3266.510254 335.23587 3589.114258 337.251617 59815.523438 339.268463 6100.947754 340.27182 11110.169922 347.238312 20509.734375 347.26709 16586.007812 365.246368 60127.574219 365.284943 31913.308594 366.280273 17131.849609 375.304993 6829.626953 379.262451 6724.375 381.245667 3992.907715 383.257538 52373.046875 393.314453 11587.006836 394.273102 67640.140625 401.267853 8242.338867 412.284119 48306.578125 414.299072 9978.358398 415.306274 14703.958008 420.272888 16968.410156 422.267303 64724.457031 440.278931 449125.125 440.342773 6703.721191 442.331055 13755.085938 454.287994 3493.698242 458.288391 28571.232422 468.279114 4245.185547 468.346985 173842.3125 472.301147 16581.679688 476.287842 22557.09375 476.348694 5134.032715 486.313202 112266.289062 503.391449 5054.98291 504.340942 4076.726807 521.359375 11730.461914 END IONS BEGIN IONS TITLE=CCMSLIB00016358009 PEPMASS=521.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358009 SCANS=581 51.184441 4009.762695 55.931431 22837.597656 57.92437 5913.122559 57.92585 8605.570312 57.928612 35269.375 57.93261 113683.882812 60.07547 4322.812988 60.824181 4354.220215 67.055054 10083.432617 70.088242 4699.768555 76.040024 50722.199219 81.07048 31734.914062 83.086212 11403.401367 84.08136 116986.335938 84.788361 4931.078613 85.06517 8703.1875 90.055519 165511.03125 91.054443 6453.378906 92.553543 21977.960938 93.070381 21239.884766 93.945702 4997.941406 95.085854 37055.417969 96.978539 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14103.991211 181.122009 16147.842773 183.116852 10375.033203 183.183136 6346.690918 185.132614 23402.126953 187.147858 30667.425781 189.12648 29945.289062 189.163773 41782.242188 191.142517 24107.177734 193.122147 14057.848633 193.910995 5252.388184 195.137863 46707.359375 197.131989 11384.298828 198.112259 6707.884766 199.148026 21664.853516 201.163361 95678.671875 203.125778 5981.796875 203.143265 19974.169922 203.179733 21126.376953 204.548233 5767.987305 205.157928 10236.171875 207.137939 17861.039062 209.15329 11881.375977 211.148499 25389.783203 212.128174 9980.90625 213.163452 24717.429688 215.144577 7633.259277 215.179199 76092.289062 217.158157 16572.066406 217.19519 16168.609375 221.15358 10623.492188 225.163162 15119.679688 226.142868 9607.938477 227.179306 19256.910156 229.099884 4909.755859 229.158356 22425.835938 229.195236 21530.552734 231.175354 10209.94043 238.143814 34881.003906 239.179138 21840.603516 241.194901 10885.662109 243.173981 13330.235352 243.210266 28088.791016 247.169464 17368.050781 249.184433 8811.890625 250.144455 7483.769531 252.158798 37026.695312 253.196075 11588.220703 257.190552 31104.238281 261.184509 6111.955078 264.159271 19484.710938 265.195312 14722.888672 266.17453 19083.126953 274.876465 5704.345703 275.200958 23632.119141 278.175812 8311.813477 279.209747 5729.644043 289.217377 6330.575684 295.240997 6147.728027 297.257263 13807.97168 304.188049 14057.239258 306.204163 9605.061523 321.25708 97040.109375 332.222412 21520.027344 335.235626 9547.063477 339.267761 143402.109375 357.278442 74049.859375 389.387177 6578.566406 392.313843 9761.249023 404.276611 30486.582031 410.26889 8325.041992 414.299988 307928.6875 458.361237 20160.142578 476.372284 15448.495117 485.303436 7062.879883 485.371338 13301.489258 503.386841 426050.25 504.367706 20423.517578 521.399963 1921000.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358010 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358010 SCANS=582 52.368858 26054.796875 55.05518 4230.51709 55.92733 11256.030273 58.908329 2915.079102 64.835861 4108.515625 67.054932 4248.462402 74.247551 3898.619385 76.035637 4669.097168 76.039963 86083.164062 79.054871 5969.220703 81.07048 23383.427734 83.085983 10822.988281 84.044823 10199.491211 85.065338 44697.878906 87.055946 8185.127441 90.05545 4104.553711 91.055008 7731.96875 91.9245 4016.76709 92.548027 6862.631836 92.554123 10650.945312 93.070412 14634.947266 95.0858 31999.697266 98.060226 5855.223145 99.070534 4336.54834 99.080757 4649.679199 100.076019 6663.424316 105.070099 15136.911133 107.085579 34788.054688 109.101303 38959.238281 111.080528 10327.302734 112.03949 45753.894531 112.07589 79547.21875 114.055183 71642.585938 114.091553 67997.101562 115.050423 16491.839844 118.08551 4110.496582 119.085442 33538.507812 121.101257 64576.554688 121.5084 3582.343506 123.080688 5728.922852 123.116837 26076.322266 125.096283 39472.242188 128.107376 4264.354492 131.085236 27693.455078 133.060654 518035.90625 133.100723 46265.070312 135.116776 83574.078125 137.096451 9629.485352 138.05455 5368.139648 140.070023 12074.030273 140.107147 7718.435059 143.085037 10383.470703 144.10202 6042.171387 145.100922 49194.484375 147.116577 71475.382812 149.096008 6455.677246 149.132278 90721.625 151.111435 20659.9375 152.106339 6060.310547 153.126816 5177.513672 154.122482 8629.173828 155.08548 7873.374023 157.100861 22439.869141 158.08078 8667.636719 159.116562 88680.421875 161.096191 7329.200684 161.132233 121661.828125 161.142685 2472.108643 163.111938 21345.771484 163.147934 37830.128906 165.127258 8708.320312 166.122437 14353.236328 168.101242 10673.371094 168.138367 6328.75293 169.100983 13546.867188 171.116806 23505.197266 173.13205 51163.160156 175.11235 20394.498047 175.147903 116992.625 177.127167 49963.160156 177.163971 6355.118164 180.138275 14991.21875 182.115936 4230.56543 183.116455 12248.666992 185.132233 58996.109375 187.111816 4199.684082 187.147659 51744.660156 189.126495 28180.65625 189.163544 69210.71875 191.143021 17075.939453 192.138062 9369.235352 194.117065 14425.530273 195.116455 6459.103516 197.131622 20762.441406 199.130737 2314.194336 199.147842 77590.484375 201.126846 5410.1875 201.163528 187275.265625 203.143051 25698.8125 203.179626 17651.4375 205.158447 12362.445312 206.117035 5074.797852 206.153046 11929.868164 209.132309 11587.983398 211.147736 100176.804688 213.086685 16204.076172 213.16333 99586.609375 215.102188 46395.695312 215.143539 12545.804688 215.179077 110333.570312 217.158707 21276.119141 217.194061 6495.859375 218.152344 6052.835938 219.174133 6066.721191 220.132675 29895.980469 220.16983 9874.30957 222.149765 4230.165527 223.147873 6127.960449 225.16362 53208.28125 227.141998 13562.879883 227.178833 65430.988281 228.880569 4035.426514 229.158722 59777.222656 229.194046 31537.490234 231.17453 31002.689453 232.133484 7011.562988 232.168762 5045.806152 234.148788 36327.472656 234.18486 4793.060059 237.163406 5996.183594 239.178986 77609.640625 241.158173 6755.287598 241.195282 46334.792969 243.17421 28477.529297 243.207901 8030.472168 245.189163 18968.708984 246.14827 9160.121094 246.18483 12228.571289 248.164703 12547.625977 251.179031 25316.060547 253.194397 24457.820312 254.202499 33208.550781 255.173782 9020.09375 255.210541 24303.722656 257.189606 54644.28125 257.217285 5610.491211 258.184265 9091.004883 260.164062 6319.928223 260.200531 7515.527344 265.194946 34802.363281 267.171967 5327.523926 267.209686 6702.549805 269.189087 5237.410645 271.206146 5849.083008 274.180054 20420.357422 274.216614 3486.360107 277.195129 6817.099121 279.209045 24794.419922 281.190155 5638.262207 281.222229 7142.963867 283.165558 4544.432617 283.204041 13521.193359 283.240753 10799.65918 285.257751 17671.664062 286.179413 13820.561523 286.212372 7316.375977 288.195251 17414.232422 293.225861 13322.120117 295.208252 5467.485352 295.241394 106746.492188 297.184784 6242.95752 297.221527 16180.360352 297.256104 108566.523438 300.196411 5636.214844 302.209839 5630.258301 307.205688 4265.938477 309.254364 6430.001465 311.23587 11819.666992 311.2724 39122.867188 314.211121 19275.207031 319.240906 28676.662109 321.25705 616903.5 323.274292 4871.911133 326.248505 5468.125488 333.260956 4435.606445 337.251251 94009.117188 339.267639 879488.5625 347.23645 10043.120117 350.2836 11267.538086 351.26825 11252.091797 353.28418 32434.021484 354.241852 6564.283691 354.279968 40086.066406 358.234253 4646.821289 365.247681 28050.748047 368.245422 5773.464844 368.294128 297440.0 368.342712 8300.017578 371.294373 25755.650391 375.268951 4412.294434 378.273956 5590.598145 379.262299 4191.757812 382.273376 27630.712891 383.255737 8562.842773 393.280212 7582.704102 396.289062 1609272.375 396.39447 10033.933594 400.321472 10997.054688 414.298218 16225.099609 428.315186 539042.6875 428.375885 4852.813965 429.319641 7443.093262 446.325104 12202.683594 453.311554 21386.525391 457.306335 38844.828125 468.309143 21317.894531 471.320923 507619.3125 486.320953 24164.535156 503.345673 211741.46875 504.331451 10682.030273 521.36145 6244.741699 END IONS BEGIN IONS TITLE=CCMSLIB00016358011 PEPMASS=521.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358011 SCANS=583 53.238468 2832.035889 53.940861 2771.920654 55.927391 18660.394531 57.924419 7308.73291 57.92857 47854.558594 65.603439 3594.786621 74.060829 5327.591797 76.040039 56756.242188 81.070396 12962.479492 83.086243 5453.216797 83.403053 3326.167236 85.065353 10485.429688 90.055542 90658.273438 92.551437 28455.306641 93.070267 13384.987305 95.086037 28556.310547 102.055222 6474.204102 105.069946 13297.410156 107.085876 27478.875 108.094757 3587.288086 109.101242 17280.525391 112.075706 5791.371094 119.085548 23018.615234 120.065727 51846.066406 121.101402 39609.558594 123.117149 4625.79834 125.096313 8884.223633 128.070343 4108.762695 130.086304 3765.041992 130.336288 4252.712891 131.085556 6012.265625 133.101166 34930.625 135.116776 48373.421875 137.095993 9860.944336 145.100983 20826.607422 147.11673 63014.601562 149.095856 5980.601562 149.132477 59016.957031 151.112198 10655.594727 152.106537 3917.900635 156.065765 15085.924805 157.101624 10722.900391 158.08107 101354.78125 159.116867 41294.296875 161.096542 7892.182129 161.132462 66084.132812 163.111679 47526.5625 163.147934 35242.890625 165.127228 4331.721191 169.101288 9916.845703 171.116577 12704.87793 172.096756 12649.992188 173.132645 21446.34375 175.111771 30049.509766 175.147949 86752.882812 177.127396 91659.054688 177.163086 6589.192383 178.026047 3671.31958 183.117432 7496.475586 185.132782 26419.533203 187.14856 25905.275391 189.127625 39838.742188 189.163727 29735.212891 191.143021 30127.998047 197.132431 9232.632812 198.112762 8940.761719 199.111755 4748.458008 199.148026 19369.232422 201.129379 3980.100586 201.163742 86481.148438 201.18187 6070.588379 203.143143 15953.541016 203.180008 11307.269531 205.158615 3984.770752 209.132996 8420.735352 211.148163 31635.535156 212.127777 17505.980469 213.163345 27122.712891 215.143661 10292.272461 215.179184 49056.019531 217.159225 14578.381836 217.194794 7297.302734 223.148712 5175.091797 224.127655 8999.407227 225.127838 4286.131348 225.164108 27191.476562 226.143311 8401.270508 227.142838 5650.603516 227.179214 17266.558594 229.159515 24518.980469 229.195343 15491.180664 231.174286 19050.126953 237.164368 6967.904785 238.143692 40594.421875 239.178711 26219.208984 240.161423 6064.188477 241.158524 6078.034668 241.195557 8838.056641 243.173798 17200.736328 243.211517 13568.950195 245.189651 5163.619141 250.143906 15859.824219 251.177856 5726.894531 252.158829 40597.730469 253.160736 4113.894531 253.194504 7670.114746 254.421783 4212.92334 255.175308 5815.687988 255.208939 5711.313477 257.190155 22121.402344 264.15921 21917.167969 265.195068 10181.854492 266.175049 15102.329102 271.205658 7854.450195 278.173462 5332.03418 279.210205 5014.462402 280.191162 5339.894531 283.206879 5940.91748 290.174591 4950.249023 292.19046 6624.039062 293.192139 3977.363281 293.224274 5980.492188 297.258087 13310.067383 304.190796 11866.642578 306.205658 7883.680664 307.241058 12324.474609 311.238525 5719.416504 311.272675 9570.557617 317.226776 18632.199219 318.206299 7339.547363 321.257599 62637.679688 325.253082 9023.735352 332.222595 16087.618164 335.236206 69202.40625 339.267914 122135.25 353.246826 91689.40625 364.265533 5203.0 371.255951 19278.115234 382.273102 15223.137695 384.289276 5621.37207 396.288574 4726.762695 400.283905 15058.388672 410.270172 43663.617188 414.244598 7489.938477 414.299988 168403.609375 428.279114 89761.9375 442.324005 8995.288086 446.135071 24997.951172 446.289062 52047.554688 457.344055 5031.408203 468.273285 5257.985352 485.304352 11551.176758 485.371277 5044.703125 489.33078 8055.741699 491.309967 4363.52002 503.349945 333271.21875 521.355896 1083603.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358012 PEPMASS=543.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358012 SCANS=584 58.36977 3635.873535 60.367661 6260.473633 60.370991 55286.5 62.087952 2396.096924 92.553162 17987.931641 98.021698 9122.892578 101.520462 2932.564697 113.082893 3049.949707 135.832108 4109.192383 154.617203 2845.734619 155.042236 14612.323242 189.266541 3129.702393 203.785843 2966.166992 228.123184 2980.199951 343.907928 3236.806641 410.301422 27497.435547 424.318695 4965.038086 468.218872 3182.841797 468.243195 3162.085449 468.306854 24405.724609 486.318268 13507.232422 493.303864 3890.785889 511.313721 13845.37207 525.328796 85677.195312 543.339661 1027043.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016358013 PEPMASS=538.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C29H48N2O6/c1-16(5-8-24(33)30-15-25(34)35)20-6-7-21-26-22(10-12-29(20,21)4)28(3)11-9-19(31-17(2)27(36)37)13-18(28)14-23(26)32/h16-23,26,31-32H,5-15H2,1-4H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,28+,29-/m1/s1 INCHIAUX=IEBRCOUEUFAIFD-KLBZVDASSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358013 SCANS=585 52.368118 22430.689453 52.886318 3662.205811 55.92659 27104.513672 59.816311 11459.100586 64.783958 2991.183594 76.038872 19538.673828 79.472214 3240.210938 81.069893 6557.236328 85.064781 5466.15332 88.03904 3995.599365 90.03656 14626.603516 92.551971 22636.142578 93.069473 4638.449219 95.084709 11989.474609 100.020271 4633.111328 105.069504 7540.013672 106.064758 4140.027344 107.084419 11847.140625 109.100128 12661.625977 112.038338 15106.794922 112.074753 21563.609375 113.567207 3440.851562 114.055191 19491.443359 114.090157 14663.657227 115.074654 8964.425781 118.030983 12040.219727 119.084846 8421.352539 121.099907 15778.87207 123.115677 6027.0625 125.095284 7960.92041 130.065048 22396.708984 131.067078 10758.154297 131.084564 4111.752441 132.047379 19876.361328 132.100418 5413.824707 133.060684 173878.671875 133.100235 16229.087891 134.127914 3586.116455 135.116592 25813.783203 141.544907 3476.696533 145.100067 11575.854492 146.095398 3797.05542 147.116409 24674.480469 148.05867 4351.777832 148.096786 26678.738281 149.132416 38900.769531 150.058182 97970.539062 151.10994 7338.977539 157.10051 5123.249512 158.09462 13724.880859 159.098663 7883.348633 159.115356 21943.630859 161.132065 43825.136719 163.110352 7036.601074 163.147934 21595.457031 165.126877 5169.753906 167.832428 3349.68042 171.115662 7258.34375 173.130981 15374.496094 174.05246 4279.443359 175.110092 6514.42334 175.14769 50335.542969 177.126907 20251.914062 177.162567 8956.296875 185.132156 19416.041016 187.14679 12767.042969 189.126251 8689.213867 189.163834 19460.248047 190.457352 4026.640625 191.142136 5533.778809 197.130341 6800.763672 199.146683 14487.163086 201.163361 62242.09375 202.085754 38203.453125 203.089325 36080.632812 203.141205 12877.904297 203.178452 5827.435547 204.091232 7780.07959 209.152283 4277.026855 211.147263 27144.345703 213.085831 8798.058594 213.163239 22860.710938 215.102005 19754.564453 215.179337 31555.902344 217.158875 5501.04834 217.193436 4520.133789 220.131653 5354.807129 221.153488 4672.734863 225.162415 13154.893555 227.178238 18187.113281 229.157089 16292.541992 229.193558 12972.829102 231.173187 7728.59082 234.14798 11081.456055 239.178772 20705.058594 241.193161 13958.291992 243.171646 10710.295898 243.209457 7150.182617 246.146469 5391.985352 251.177811 5339.500488 253.192963 4279.142578 254.201981 9000.554688 255.210205 7994.902344 257.189545 17465.996094 265.192047 10132.320312 274.180939 5029.416992 283.240509 8215.266602 285.256714 4208.495117 289.215698 5788.808594 293.22464 5701.415039 295.240906 30162.486328 297.226227 5672.82666 297.256836 29528.037109 311.271484 10718.178711 314.210693 4491.89502 321.256927 189543.984375 321.285889 2883.170166 321.295959 5825.882324 336.239502 9620.154297 337.250977 16467.085938 339.26767 326761.78125 339.29953 3136.041016 350.285156 5366.287109 353.280945 8474.223633 368.29422 99701.085938 371.293793 23288.935547 396.289124 651320.4375 404.97226 4564.636719 428.315399 298853.71875 446.323212 8256.711914 453.304749 7221.593262 471.321198 347774.65625 485.341675 8889.100586 503.347443 450737.5625 510.450897 4489.283691 520.349365 53292.304688 521.362366 16716.214844 538.357239 187679.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016358014 PEPMASS=606.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=DDGSUYKXRXXLED-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358014 SCANS=586 55.87867 3256.262451 58.817921 5258.600586 60.056438 22179.007812 60.816509 3839.283203 60.819172 9924.680664 67.376083 12243.606445 67.38015 105519.890625 70.065842 120793.226562 72.081543 47537.390625 72.131142 3083.998779 72.585297 3162.240234 76.040001 17868.230469 80.970497 3357.523438 81.070473 9255.084961 84.081329 12441.966797 92.54744 4796.434082 92.553513 14336.234375 93.366478 3456.686035 94.260681 3550.301758 95.085876 14166.115234 96.739487 3721.498535 97.076576 10592.010742 98.060333 5184.661621 105.070107 5928.807617 107.08577 13379.959961 109.101707 8835.894531 110.520821 4388.175293 112.087143 85914.289062 113.071281 5361.236816 114.055199 3896.745605 114.102829 195875.765625 114.109169 3311.115479 115.086693 14967.061523 116.070778 301109.375 116.082764 4670.599609 119.086037 10311.947266 121.101257 20231.498047 123.116188 4758.394043 129.102524 4784.180664 130.086533 24310.929688 130.097534 109058.070312 130.107224 4925.418945 131.085709 4920.848633 133.101364 19062.666016 135.116852 20088.292969 136.228134 3608.801025 140.081802 9831.936523 143.085938 3565.972168 145.101364 6025.674805 147.116211 22542.830078 149.132416 31805.232422 156.065002 4614.128906 156.077042 11002.688477 158.081009 27250.015625 158.092255 306654.625 158.10582 6825.632324 159.116714 14224.037109 161.132126 31466.878906 163.111572 14606.695312 163.148315 13147.849609 170.871185 3703.218018 173.132736 9011.551758 175.119232 91467.75 175.147949 35107.132812 177.127014 47459.15625 185.132217 9064.523438 187.148209 11098.756836 189.127731 13724.77832 189.1642 11156.708984 191.142807 10663.407227 199.148209 8131.003418 201.163681 38517.902344 211.148026 14441.072266 212.128479 5196.391602 213.163376 10046.258789 215.14357 6175.880859 215.17894 20790.755859 217.194916 5726.972168 224.127396 5671.882324 225.163696 6463.015137 227.17894 4222.571289 229.158447 13907.861328 229.195251 3971.331543 231.173676 8234.189453 238.143982 12627.230469 239.179413 9187.595703 242.448685 4384.740234 243.174698 5158.220703 243.209793 5681.523438 250.144775 4738.789062 252.159271 12850.232422 257.190186 6306.71875 264.160461 5707.064941 264.594116 3839.402588 297.258087 4583.585449 321.258911 22372.589844 339.267761 32686.921875 362.063049 3848.805176 396.289062 7636.40332 414.297821 18739.058594 431.327423 10334.135742 454.328735 4653.447266 483.354828 6572.123047 485.371002 18810.414062 503.383362 61992.789062 528.384644 7262.776855 529.362915 110216.101562 531.387634 10650.793945 543.382446 5649.788086 547.310425 4162.512207 547.373474 218256.03125 560.40564 52241.464844 562.433777 30326.873047 571.383789 14357.299805 587.381042 13272.709961 588.415283 30322.341797 589.392456 10704.900391 606.218933 13275.015625 606.421631 1992847.375 606.584351 8213.989258 606.625244 13844.826172 607.428223 12184.074219 625.328186 11561.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016358015 PEPMASS=606.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=DDGSUYKXRXXLED-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358015 SCANS=587 59.817131 18533.589844 60.056339 115687.25 60.818939 37262.257812 67.376152 71580.257812 67.380173 506637.84375 70.062172 22987.419922 70.065849 452432.21875 72.081306 159234.203125 76.040024 38358.640625 92.552269 119738.953125 97.076401 34312.566406 98.060387 34921.558594 99.542809 24486.162109 107.085907 27155.587891 112.087059 435019.625 114.10276 773271.0 115.086792 37927.980469 116.064163 16113.345703 116.070732 726075.4375 116.078957 37965.296875 119.085373 26444.419922 121.101242 52753.484375 130.097336 344930.09375 133.101395 45543.941406 135.116577 23563.169922 140.081894 29131.449219 145.101425 35125.097656 147.116882 73082.0625 149.13266 50637.410156 156.064941 36084.429688 158.080887 84844.710938 158.092178 1125329.875 161.132111 73329.390625 163.111664 33404.585938 163.147614 38334.046875 175.119537 219096.53125 175.14769 31250.617188 177.127411 78264.039062 187.147964 35435.515625 189.127136 31218.546875 195.584473 22727.355469 201.163818 76019.390625 203.143082 23167.425781 215.180176 47467.261719 250.141449 34267.375 257.190338 27030.949219 321.257538 53332.601562 339.268066 99264.265625 366.76828 24899.679688 414.299957 32471.693359 431.325287 33949.789062 503.383972 343645.0 503.843842 29249.203125 528.376709 29587.759766 529.364319 41430.894531 543.388123 27373.681641 547.373108 773825.125 547.458191 30053.205078 560.422241 27238.376953 562.430115 260215.96875 588.410034 128788.546875 606.42157 9147889.0 607.424988 37941.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016358016 PEPMASS=606.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-30(34)35-14-4-5-24(33)29(42)43/h18-25,28,38H,4-17,33H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H3,34,35,37)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=DDGSUYKXRXXLED-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358016 SCANS=588 52.663639 2246.443604 52.666821 2927.89624 57.548141 3112.689941 60.056358 13364.366211 60.818958 3298.360107 62.491982 3528.408691 67.376068 8898.085938 67.380173 71198.851562 70.065887 52807.121094 72.081467 23125.982422 76.040077 9650.647461 81.070412 4078.523438 84.081413 9738.984375 86.908012 2845.96582 92.552353 26270.193359 93.070587 6042.278809 95.085732 7923.102539 97.076431 4475.255371 98.060097 4705.407227 102.055603 19103.337891 105.070236 2997.720215 107.085823 7759.355957 112.087273 62508.757812 114.055183 3406.516846 114.102837 104821.945312 115.086807 5246.148926 116.070824 136598.65625 116.079048 7496.782715 118.086449 5409.075684 119.086021 4229.276855 121.101517 14072.935547 130.086533 25127.396484 130.097595 55126.40625 133.060623 7217.96875 133.101196 7833.661133 135.116714 16041.569336 140.08136 5883.341309 143.086182 4452.154297 145.101135 4983.044434 147.115326 18225.578125 149.132492 21034.945312 151.602814 4975.955566 151.903549 3246.196777 158.080917 18993.748047 158.092239 168921.4375 158.117874 6918.228516 159.117172 9533.262695 161.132477 22331.375 163.111801 15330.508789 163.148026 10812.644531 171.11763 5517.805664 173.132706 4760.296387 175.119232 93994.570312 175.147537 25296.964844 177.126846 26931.916016 183.31604 3562.533936 185.133209 4856.657227 187.148178 9030.662109 189.128174 7069.268066 189.1642 7944.020996 191.143234 5766.278809 199.148224 6254.277832 201.163422 24832.945312 203.179337 4478.050293 211.148422 11666.103516 213.163788 8129.46875 215.102997 5266.71582 215.179199 18108.609375 217.158966 5880.852051 225.163269 3913.989746 227.17952 4547.327148 229.158356 6065.236328 231.17395 7261.759277 238.144745 4126.553711 239.180649 10960.857422 241.149155 3603.279541 241.19133 4132.835449 243.174774 4168.932617 243.210938 6584.037109 252.158295 5919.801758 257.19046 6635.008789 321.256683 29646.556641 339.268524 32178.103516 356.255096 3606.317383 368.294342 5056.886719 369.371002 4316.210449 371.400818 3354.077881 396.290588 20254.6875 414.300385 18703.529297 471.323029 5758.888184 503.384338 27484.117188 529.369019 10234.826172 531.388672 5611.40918 543.382507 5949.847656 547.373352 68195.851562 560.405518 46337.792969 562.431763 29865.523438 588.418274 26665.396484 589.390747 6415.810059 606.421875 1423340.5 607.427124 7527.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016358017 PEPMASS=606.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=KWDAIUJCUCYWFK-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358017 SCANS=589 55.87867 3256.262451 58.817921 5258.600586 60.056438 22179.007812 60.816509 3839.283203 60.819172 9924.680664 67.376083 12243.606445 67.38015 105519.890625 70.065842 120793.226562 72.081543 47537.390625 72.131142 3083.998779 72.585297 3162.240234 76.040001 17868.230469 80.970497 3357.523438 81.070473 9255.084961 84.081329 12441.966797 92.54744 4796.434082 92.553513 14336.234375 93.366478 3456.686035 94.260681 3550.301758 95.085876 14166.115234 96.739487 3721.498535 97.076576 10592.010742 98.060333 5184.661621 105.070107 5928.807617 107.08577 13379.959961 109.101707 8835.894531 110.520821 4388.175293 112.087143 85914.289062 113.071281 5361.236816 114.055199 3896.745605 114.102829 195875.765625 114.109169 3311.115479 115.086693 14967.061523 116.070778 301109.375 116.082764 4670.599609 119.086037 10311.947266 121.101257 20231.498047 123.116188 4758.394043 129.102524 4784.180664 130.086533 24310.929688 130.097534 109058.070312 130.107224 4925.418945 131.085709 4920.848633 133.101364 19062.666016 135.116852 20088.292969 136.228134 3608.801025 140.081802 9831.936523 143.085938 3565.972168 145.101364 6025.674805 147.116211 22542.830078 149.132416 31805.232422 156.065002 4614.128906 156.077042 11002.688477 158.081009 27250.015625 158.092255 306654.625 158.10582 6825.632324 159.116714 14224.037109 161.132126 31466.878906 163.111572 14606.695312 163.148315 13147.849609 170.871185 3703.218018 173.132736 9011.551758 175.119232 91467.75 175.147949 35107.132812 177.127014 47459.15625 185.132217 9064.523438 187.148209 11098.756836 189.127731 13724.77832 189.1642 11156.708984 191.142807 10663.407227 199.148209 8131.003418 201.163681 38517.902344 211.148026 14441.072266 212.128479 5196.391602 213.163376 10046.258789 215.14357 6175.880859 215.17894 20790.755859 217.194916 5726.972168 224.127396 5671.882324 225.163696 6463.015137 227.17894 4222.571289 229.158447 13907.861328 229.195251 3971.331543 231.173676 8234.189453 238.143982 12627.230469 239.179413 9187.595703 242.448685 4384.740234 243.174698 5158.220703 243.209793 5681.523438 250.144775 4738.789062 252.159271 12850.232422 257.190186 6306.71875 264.160461 5707.064941 264.594116 3839.402588 297.258087 4583.585449 321.258911 22372.589844 339.267761 32686.921875 362.063049 3848.805176 396.289062 7636.40332 414.297821 18739.058594 431.327423 10334.135742 454.328735 4653.447266 483.354828 6572.123047 485.371002 18810.414062 503.383362 61992.789062 528.384644 7262.776855 529.362915 110216.101562 531.387634 10650.793945 543.382446 5649.788086 547.310425 4162.512207 547.373474 218256.03125 560.40564 52241.464844 562.433777 30326.873047 571.383789 14357.299805 587.381042 13272.709961 588.415283 30322.341797 589.392456 10704.900391 606.218933 13275.015625 606.421631 1992847.375 606.584351 8213.989258 606.625244 13844.826172 607.428223 12184.074219 625.328186 11561.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016358018 PEPMASS=606.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=KWDAIUJCUCYWFK-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358018 SCANS=590 59.817131 18533.589844 60.056339 115687.25 60.818939 37262.257812 67.376152 71580.257812 67.380173 506637.84375 70.062172 22987.419922 70.065849 452432.21875 72.081306 159234.203125 76.040024 38358.640625 92.552269 119738.953125 97.076401 34312.566406 98.060387 34921.558594 99.542809 24486.162109 107.085907 27155.587891 112.087059 435019.625 114.10276 773271.0 115.086792 37927.980469 116.064163 16113.345703 116.070732 726075.4375 116.078957 37965.296875 119.085373 26444.419922 121.101242 52753.484375 130.097336 344930.09375 133.101395 45543.941406 135.116577 23563.169922 140.081894 29131.449219 145.101425 35125.097656 147.116882 73082.0625 149.13266 50637.410156 156.064941 36084.429688 158.080887 84844.710938 158.092178 1125329.875 161.132111 73329.390625 163.111664 33404.585938 163.147614 38334.046875 175.119537 219096.53125 175.14769 31250.617188 177.127411 78264.039062 187.147964 35435.515625 189.127136 31218.546875 195.584473 22727.355469 201.163818 76019.390625 203.143082 23167.425781 215.180176 47467.261719 250.141449 34267.375 257.190338 27030.949219 321.257538 53332.601562 339.268066 99264.265625 366.76828 24899.679688 414.299957 32471.693359 431.325287 33949.789062 503.383972 343645.0 503.843842 29249.203125 528.376709 29587.759766 529.364319 41430.894531 543.388123 27373.681641 547.373108 773825.125 547.458191 30053.205078 560.422241 27238.376953 562.430115 260215.96875 588.410034 128788.546875 606.42157 9147889.0 607.424988 37941.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016358019 PEPMASS=606.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N5O6/c1-18(6-9-26(39)36-17-27(40)41)21-7-8-22-28-23(11-13-32(21,22)3)31(2)12-10-20(15-19(31)16-25(28)38)37-24(29(42)43)5-4-14-35-30(33)34/h18-25,28,37-38H,4-17H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)(H4,33,34,35)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,31+,32-/m1/s1 INCHIAUX=KWDAIUJCUCYWFK-XHSFCBRLSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358019 SCANS=591 52.663639 2246.443604 52.666821 2927.89624 57.548141 3112.689941 60.056358 13364.366211 60.818958 3298.360107 62.491982 3528.408691 67.376068 8898.085938 67.380173 71198.851562 70.065887 52807.121094 72.081467 23125.982422 76.040077 9650.647461 81.070412 4078.523438 84.081413 9738.984375 86.908012 2845.96582 92.552353 26270.193359 93.070587 6042.278809 95.085732 7923.102539 97.076431 4475.255371 98.060097 4705.407227 102.055603 19103.337891 105.070236 2997.720215 107.085823 7759.355957 112.087273 62508.757812 114.055183 3406.516846 114.102837 104821.945312 115.086807 5246.148926 116.070824 136598.65625 116.079048 7496.782715 118.086449 5409.075684 119.086021 4229.276855 121.101517 14072.935547 130.086533 25127.396484 130.097595 55126.40625 133.060623 7217.96875 133.101196 7833.661133 135.116714 16041.569336 140.08136 5883.341309 143.086182 4452.154297 145.101135 4983.044434 147.115326 18225.578125 149.132492 21034.945312 151.602814 4975.955566 151.903549 3246.196777 158.080917 18993.748047 158.092239 168921.4375 158.117874 6918.228516 159.117172 9533.262695 161.132477 22331.375 163.111801 15330.508789 163.148026 10812.644531 171.11763 5517.805664 173.132706 4760.296387 175.119232 93994.570312 175.147537 25296.964844 177.126846 26931.916016 183.31604 3562.533936 185.133209 4856.657227 187.148178 9030.662109 189.128174 7069.268066 189.1642 7944.020996 191.143234 5766.278809 199.148224 6254.277832 201.163422 24832.945312 203.179337 4478.050293 211.148422 11666.103516 213.163788 8129.46875 215.102997 5266.71582 215.179199 18108.609375 217.158966 5880.852051 225.163269 3913.989746 227.17952 4547.327148 229.158356 6065.236328 231.17395 7261.759277 238.144745 4126.553711 239.180649 10960.857422 241.149155 3603.279541 241.19133 4132.835449 243.174774 4168.932617 243.210938 6584.037109 252.158295 5919.801758 257.19046 6635.008789 321.256683 29646.556641 339.268524 32178.103516 356.255096 3606.317383 368.294342 5056.886719 369.371002 4316.210449 371.400818 3354.077881 396.290588 20254.6875 414.300385 18703.529297 471.323029 5758.888184 503.384338 27484.117188 529.369019 10234.826172 531.388672 5611.40918 543.382507 5949.847656 547.373352 68195.851562 560.405518 46337.792969 562.431763 29865.523438 588.418274 26665.396484 589.390747 6415.810059 606.421875 1423340.5 607.427124 7527.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016358020 PEPMASS=564.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49N3O7/c1-16(4-7-25(36)32-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)34)33-22(28(39)40)14-24(31)35/h16-23,27,33-34H,4-15H2,1-3H3,(H2,31,35)(H,32,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1 INCHIAUX=RWRSPDBHBRJNHJ-DFZMCHGFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358020 SCANS=592 51.507141 34401.546875 55.771198 29159.080078 58.708569 68440.132812 58.817921 88594.585938 60.70974 85620.335938 60.81918 212516.34375 62.707489 127820.375 62.711071 851271.6875 63.134449 32022.513672 68.844391 28890.863281 70.065842 744118.0625 76.039917 278817.875 81.070473 111311.117188 81.378281 34506.675781 85.065392 33089.003906 92.548088 97572.609375 92.554428 154072.125 93.070389 105804.460938 95.086052 90714.617188 105.069847 41986.277344 107.08593 179963.140625 109.101189 72808.875 115.080139 48092.613281 115.086792 2435035.0 116.064346 52047.433594 116.070808 3756831.5 116.082932 51433.511719 119.085823 109732.632812 121.101517 150279.6875 125.096222 50019.476562 131.08548 59381.480469 133.061081 260357.015625 133.096756 1080468.25 135.116791 209997.171875 138.945114 37415.296875 141.097443 84253.945312 145.101425 73987.9375 147.11644 341133.96875 149.132217 396231.09375 149.151611 37265.886719 156.065613 81397.296875 158.081177 401027.34375 159.116745 210975.953125 161.096771 42309.101562 161.132294 395416.46875 163.111664 247564.046875 163.147705 325464.5625 171.115768 42953.042969 173.132492 83859.304688 175.111679 103794.820312 175.147858 645305.3125 175.161316 60904.703125 177.12735 565801.875 185.132568 126453.96875 187.1483 153755.390625 189.127472 144808.0 189.164062 158420.59375 191.143539 128925.234375 199.148376 115376.0625 201.164047 512692.8125 203.143097 62225.027344 203.179749 82882.257812 210.112305 40289.289062 211.147827 77768.195312 212.128326 64769.632812 213.163956 108477.242188 215.179291 304944.59375 225.164139 90684.460938 227.179077 99538.5625 229.15892 103372.773438 229.195221 120444.4375 231.175079 70679.570312 238.143402 172755.609375 239.179337 125379.554688 241.193481 49736.027344 243.174149 64531.070312 243.210297 78493.023438 252.159317 223251.25 257.190186 120332.484375 264.159973 122362.523438 265.194702 45050.28125 278.173492 38763.148438 283.367096 48376.90625 297.257904 119887.632812 304.190399 39982.328125 321.256958 416551.125 332.220001 76871.757812 339.267822 582907.625 368.29538 46340.5 396.288177 267485.59375 414.299866 555189.5625 431.327209 423547.0 449.339294 223073.65625 450.474854 41300.328125 454.331818 77247.507812 471.3237 105353.15625 483.358246 57342.109375 489.333435 92937.15625 501.367645 58887.09375 528.379028 1295871.125 529.362976 1902608.0 546.391846 1878236.875 547.31012 70909.289062 547.373596 4111103.5 564.400513 15750029.0 564.582397 90119.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016358021 PEPMASS=565.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1 INCHIAUX=SAKCQVKUBGKYFK-DFZMCHGFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358021 SCANS=593 62.816101 264055.125 62.822121 54886.582031 74.023987 87274.859375 76.040047 476205.65625 79.50119 31684.675781 81.070007 129420.890625 83.085899 45359.9375 85.065163 47600.128906 87.055389 106438.40625 88.039864 296760.71875 91.054558 60901.070312 92.549629 227182.40625 93.069969 118184.8125 95.085922 160461.953125 105.069687 78526.875 107.085693 246943.109375 109.101082 141501.640625 110.882858 27599.283203 115.086281 52230.230469 116.034477 360787.4375 116.070763 170938.578125 117.073097 46741.414062 119.085022 126743.070312 121.101089 277275.0 121.916008 31123.21875 123.11673 67929.046875 125.095581 37338.441406 125.568123 27922.941406 131.0849 35123.871094 133.060715 1096092.75 133.101639 256700.65625 134.044739 2358654.5 134.054749 42510.039062 134.064148 151698.890625 134.080185 37008.105469 135.116852 473460.6875 137.095383 43743.191406 143.08493 35165.699219 145.101852 153041.0625 147.105896 39955.78125 147.116714 562836.0 149.095352 72409.5 149.132355 606061.0625 150.135071 37839.300781 151.11087 72144.796875 155.085251 49526.726562 156.064682 158245.296875 158.08107 1007081.8125 159.116714 273906.40625 161.132294 674706.25 163.111526 382723.65625 163.147781 316513.96875 165.126892 29563.857422 172.095276 97785.304688 173.132584 195838.125 175.111786 168594.5625 175.148026 826857.875 177.127029 507251.46875 177.161896 59172.15625 183.115524 51304.167969 184.096283 60044.796875 185.132446 177295.359375 186.11293 39464.769531 187.148224 204757.34375 189.127441 309029.40625 189.163757 386837.1875 191.14296 195392.078125 197.131195 85123.28125 198.111664 51619.101562 199.147659 141675.09375 201.145554 53612.890625 201.163483 973535.875 203.142883 188958.515625 203.177979 115769.140625 205.158951 33193.125 210.111603 57890.664062 211.14743 257547.453125 212.126862 126825.882812 213.16301 172064.21875 215.141556 93105.84375 215.179184 631110.9375 217.158661 139683.296875 217.194 80841.101562 224.126923 108869.820312 225.162125 131745.59375 226.142029 114454.148438 227.178009 120430.195312 229.158691 230965.0 229.194305 195109.953125 231.172485 103240.289062 233.18956 33694.574219 238.143753 348893.34375 238.192383 32515.09375 239.144226 40852.402344 239.179016 185628.421875 240.157578 69780.179688 241.193466 93183.625 243.172424 127632.625 243.210205 200657.515625 250.144089 144192.625 252.159485 302369.3125 255.20842 34215.625 257.189972 267449.0 264.159729 227540.421875 265.193756 67141.320312 266.175507 172463.90625 271.204559 42101.78125 278.17392 86166.898438 280.18866 53956.867188 283.204468 38560.578125 292.188354 118701.15625 293.224701 42004.667969 295.240112 63705.144531 297.2547 95598.710938 304.188721 136761.40625 306.203217 53044.359375 308.218475 33187.855469 311.271637 47118.0 318.204926 65329.882812 320.218933 83216.546875 321.257385 825573.625 322.260101 72933.046875 332.221191 199701.234375 339.267944 1375334.625 340.26889 90861.539062 368.292297 38620.222656 396.286774 62793.371094 414.299866 3244201.25 414.351898 81857.539062 415.299225 126912.507812 505.879028 36462.882812 526.771118 34325.023438 547.258972 43048.355469 547.335022 717460.875 565.343567 5398284.5 565.504395 54058.042969 565.526428 55327.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016358022 PEPMASS=565.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1 INCHIAUX=SAKCQVKUBGKYFK-DFZMCHGFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358022 SCANS=594 58.34375 6554.341309 58.820179 24147.802734 58.92955 32533.419922 60.818481 6672.920898 60.821411 31392.169922 60.927391 16006.71582 60.93071 66347.023438 62.813351 7798.88916 62.815731 21833.765625 62.81884 45824.8125 62.822529 263666.65625 67.054764 9570.568359 69.070503 8070.166504 70.06208 12027.393555 70.065849 243903.796875 71.069122 27934.791016 72.918877 7099.524414 76.040009 139388.546875 81.070511 53993.921875 83.086304 9874.828125 85.065376 9891.633789 85.366531 6936.089844 86.31385 7867.447266 86.881706 6630.409668 88.03994 30250.097656 92.548752 24046.367188 92.555153 23581.626953 93.070297 33454.09375 95.086037 56524.65625 96.089607 9007.660156 97.076462 10174.083008 99.621819 7704.77002 101.897697 7097.965332 105.070419 31780.777344 106.073341 8555.558594 107.085762 68129.0625 109.101349 39880.023438 112.075577 10691.957031 114.054901 13426.337891 115.0868 728720.625 116.034309 21078.757812 116.070824 1236665.625 116.08445 14299.536133 116.089813 127975.546875 117.067551 10986.910156 117.074257 210719.921875 118.274483 7047.170898 119.085426 50700.269531 120.065613 9163.730469 120.089127 15739.441406 121.101128 92548.625 122.104584 11586.532227 123.11702 16568.724609 125.096184 22595.277344 130.0504 10861.048828 131.08493 18524.925781 133.06076 80445.828125 133.096802 289238.3125 134.044693 141354.71875 134.065125 12490.751953 134.100357 63851.957031 134.842896 8435.268555 135.116776 100075.679688 136.120285 33480.050781 137.096313 10287.395508 141.348511 15461.62793 145.101028 35724.421875 146.104538 16077.708008 147.116684 117558.632812 148.120438 29102.96875 149.09584 12386.209961 149.132401 135670.859375 150.135895 45757.535156 151.111877 15549.500977 155.084702 8295.351562 156.065582 35312.789062 157.101273 26279.029297 158.081085 207960.6875 159.084747 31030.951172 159.11673 78989.625 160.120087 27365.503906 161.132309 150212.421875 162.135468 59909.605469 163.111481 88390.085938 163.148041 72045.742188 164.115356 35559.25 164.150864 37203.394531 165.127777 12687.325195 169.100861 10195.785156 171.116531 16112.489258 172.097305 15209.857422 173.132523 45754.207031 175.111298 54036.222656 175.147934 158802.859375 176.114853 17981.482422 176.151398 87817.476562 177.112793 5859.874512 177.127106 185626.34375 177.1642 17882.804688 177.375015 9182.147461 178.130539 76086.453125 181.791992 8584.329102 183.116837 19469.279297 184.096375 8945.563477 185.132416 48635.410156 186.112564 8869.348633 186.136627 14449.274414 187.112869 10453.018555 187.148132 50789.289062 188.151505 22573.574219 189.127335 66773.335938 189.143524 8604.084961 189.148743 7842.538574 189.163254 49326.46875 190.130936 29623.699219 190.166565 18697.378906 191.142975 47667.347656 192.146286 22309.728516 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18274.845703 244.177261 13846.077148 244.214935 20177.523438 245.190598 9865.733398 250.144409 28186.255859 251.147064 17893.941406 252.158829 62478.109375 253.162537 29356.742188 253.193695 11821.481445 255.211563 11420.430664 257.190063 40040.75 258.193726 39674.921875 264.158844 42671.875 265.1633 15191.878906 265.194763 9243.073242 266.174042 12754.941406 267.178741 12804.683594 278.175476 14101.183594 284.206329 12148.993164 292.18985 14037.208008 295.241394 12264.953125 296.246429 14210.899414 297.256531 13053.075195 298.261139 27772.404297 304.190002 10977.583984 306.20755 7984.586426 312.241119 9650.796875 312.274323 10957.016602 318.202423 9555.998047 321.257111 92134.367188 322.261017 118529.78125 332.220947 15220.229492 333.224213 20923.816406 335.238464 15177.078125 337.253296 29971.640625 339.267181 126124.265625 340.271729 189722.46875 362.238495 13530.109375 369.296783 12900.289062 397.293152 57636.445312 410.272034 10400.892578 412.28476 30815.867188 414.299683 119917.742188 415.303253 139991.703125 428.280121 11648.743164 431.327881 24031.34375 432.330322 93116.570312 449.336334 12635.384766 450.343567 24382.853516 455.333557 14463.782227 472.325958 24900.390625 473.347656 15242.402344 484.361755 18191.837891 490.336578 57938.9375 502.372162 17433.320312 529.316284 14140.40625 529.382324 399493.03125 530.302063 8687.625 530.366272 626736.6875 547.398254 525867.1875 548.204163 11275.598633 548.377014 1261856.625 565.116455 11312.22168 565.406616 4621570.5 565.550232 23440.050781 565.586243 30319.501953 565.639893 13698.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016358023 PEPMASS=565.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O8/c1-16(4-7-24(34)31-15-26(37)38)19-5-6-20-27-21(9-11-30(19,20)3)29(2)10-8-18(12-17(29)13-23(27)33)32-22(28(39)40)14-25(35)36/h16-23,27,32-33H,4-15H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t16-,17+,18?,19-,20+,21+,22?,23-,27+,29+,30-/m1/s1 INCHIAUX=SAKCQVKUBGKYFK-DFZMCHGFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358023 SCANS=595 55.019249 12374.767578 60.177959 14258.597656 60.81506 90839.078125 62.816269 172001.5 63.433681 12116.914062 74.0242 39415.890625 76.036293 15930.783203 76.040047 243368.5 81.070389 71353.25 83.086189 24437.869141 84.985733 14274.78125 85.064949 20617.923828 88.039742 134684.359375 92.548767 40100.652344 92.554749 32701.542969 93.070213 69791.140625 95.085983 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358024 SCANS=596 51.064949 3430.834717 59.261581 4697.244629 64.373756 70904.398438 64.379639 10275.130859 67.054657 4440.837402 67.573677 3632.359375 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211.147171 31104.427734 212.127274 16906.269531 213.163101 28545.863281 215.143112 8339.470703 215.178909 55443.953125 217.158691 18943.203125 217.195602 8150.583496 223.14743 6544.325195 224.127121 10052.042969 225.162216 17899.369141 226.143021 6070.521973 227.142975 9486.763672 227.178909 18884.712891 229.159332 22707.318359 229.193634 15890.15918 231.173798 11372.366211 237.162796 7670.751465 238.143372 38116.515625 239.178482 16857.636719 241.194199 10752.080078 243.173676 18049.607422 243.210236 23560.183594 245.188995 4770.410156 250.141953 13353.692383 252.159653 27644.085938 253.194092 6657.30957 255.210449 6007.187012 257.190033 30582.695312 264.15799 15586.629883 265.194397 6751.44043 266.17337 16830.132812 271.201416 5222.927734 278.174164 11059.044922 279.21109 4655.415039 292.18927 9492.825195 295.239746 7158.960938 297.25592 12992.161133 304.188904 10470.311523 306.204529 6823.880859 313.963745 4142.068359 318.207092 6990.753418 319.240265 10339.164062 321.257324 68269.539062 332.219879 14987.514648 337.250977 21743.550781 339.267731 117723.890625 340.272217 8269.208008 358.236237 5009.705078 396.288208 5058.227051 412.281555 18372.183594 414.299774 157068.671875 415.304901 5700.846191 468.316223 6909.744629 486.32843 8586.84375 489.331299 6172.905762 504.332855 11817.686523 526.422791 24128.275391 533.358337 109576.53125 535.377197 8657.092773 543.351501 15003.811523 561.331787 91332.9375 561.403442 21419.691406 578.875 6444.141602 579.361084 1450885.875 579.554016 14406.458008 END IONS BEGIN IONS TITLE=CCMSLIB00016358025 PEPMASS=579.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358025 SCANS=597 54.99939 6305.133789 59.12534 5995.799316 67.054947 7593.69043 68.501701 5906.426758 69.070312 7136.979492 74.024307 11429.951172 74.096848 19113.197266 76.040024 313640.8125 76.044083 10672.222656 79.054543 10364.166992 81.07058 56013.164062 83.085876 11780.347656 85.065376 67488.015625 90.037376 10637.140625 91.05455 16375.935547 92.551552 43199.699219 93.070328 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8139.912598 278.175323 37710.464844 279.209473 23595.916016 280.190582 22192.091797 281.22522 16928.060547 283.204163 23162.841797 292.190918 44262.585938 293.226562 12833.967773 294.205902 16409.376953 295.242004 31197.199219 297.256622 47995.339844 304.190247 65960.460938 306.205627 29478.736328 311.237732 8774.595703 311.273102 25340.939453 318.205811 49206.503906 320.2211 16774.921875 321.217773 16004.271484 321.229004 12336.175781 321.257141 618371.875 321.313507 9621.311523 332.220581 40040.496094 339.267792 1036561.25 357.277924 42056.214844 372.25293 8955.730469 396.290161 24860.357422 412.357819 35030.136719 414.299774 2701065.75 430.367737 40374.257812 432.310272 234745.15625 454.352966 14094.43457 515.314758 11506.407227 526.425659 9544.236328 538.404602 10698.380859 542.915894 8910.879883 543.340881 12902.624023 544.314453 10952.154297 544.430176 8609.410156 561.348022 19171.490234 579.424805 149642.609375 593.935303 7931.936035 END IONS BEGIN IONS TITLE=CCMSLIB00016358026 PEPMASS=579.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358026 SCANS=598 50.330318 4449.393066 55.052078 3087.202393 55.055019 7092.553223 60.372551 4561.388672 64.375076 5556.062012 65.454178 3380.689941 65.882347 3287.118896 67.054733 11368.533203 69.070419 7187.570312 74.023933 4352.189941 74.096893 5432.317383 75.546349 3762.581299 76.03997 253461.296875 79.054367 11149.433594 80.027473 3456.215332 81.066299 4747.32373 81.070457 54240.027344 83.085793 13172.097656 85.065361 57510.511719 86.096443 4535.502441 91.054733 9495.62207 92.552696 20639.636719 93.070374 35796.8125 94.653351 3969.164551 95.080307 5701.285645 95.085953 66770.84375 97.100983 4374.514648 99.080513 6129.166504 102.018417 13476.754883 102.055313 131771.140625 103.573059 8378.043945 105.070312 43708.59375 106.065109 6646.86084 107.085716 87804.265625 108.572113 4027.418457 109.101357 63841.023438 111.080383 8214.972656 112.075897 9847.492188 114.054893 5928.468262 116.070343 4957.186035 116.580467 4157.150391 117.069267 6471.625977 119.077698 6836.029785 119.085617 70770.1875 121.101288 117789.273438 123.080093 11174.467773 123.116867 29605.080078 125.095932 25804.074219 126.091171 8181.925293 130.049866 64145.859375 130.064651 11021.287109 130.085754 11491.977539 131.085541 34989.390625 132.080582 23131.527344 132.101334 16583.113281 133.091599 6176.874023 133.10112 104239.101562 135.080109 7152.342285 135.106323 6279.359375 135.116714 170403.375 137.096069 27571.099609 137.132233 7701.797363 138.090744 6359.540039 139.111053 6263.941406 140.069855 4557.366211 143.084869 12486.232422 145.101105 64728.863281 146.059341 5751.878418 147.116653 176265.953125 147.128464 6367.881836 148.060226 177870.828125 148.072159 7881.987793 149.095703 20685.927734 149.132339 187699.71875 149.14447 8126.145996 151.111664 42284.867188 152.106339 8109.635254 154.326553 4331.109863 155.085236 9914.844727 156.065567 38628.613281 156.13797 4674.045898 157.101044 24833.277344 158.080978 383836.59375 158.093307 8902.50293 158.53511 4374.76123 159.116592 119768.234375 161.096024 6322.842285 161.132233 259826.90625 163.111496 112011.195312 163.147873 81031.15625 165.127884 6906.587891 166.122223 12034.500977 169.100891 18742.039062 170.095795 4967.653809 171.116104 32053.302734 172.096481 40277.519531 173.132004 65042.328125 175.112 43286.910156 175.147873 283766.34375 175.161102 5805.181152 177.127167 146929.21875 177.163345 18469.835938 179.143402 4506.019531 183.116272 17980.337891 184.096313 17155.822266 185.132309 79935.726562 186.11232 21620.273438 187.111221 6349.144043 187.147888 86996.898438 188.069839 29401.123047 189.127426 67668.460938 189.144623 7909.728516 189.163467 179905.9375 191.142868 49989.261719 193.15892 7538.521973 197.131973 30962.332031 198.111603 28165.945312 199.147797 71082.273438 200.127594 7734.366211 201.125946 4631.41748 201.132568 7102.674805 201.163513 431407.40625 201.17865 4622.454102 203.14296 51283.058594 203.179184 66924.375 205.09668 7061.023926 205.158203 17910.636719 209.131729 8060.605957 210.11174 14310.71875 211.147766 121452.726562 212.127548 68662.03125 213.163559 87270.84375 214.144226 5419.749023 215.142975 15971.918945 215.179092 339678.90625 215.209625 6221.880859 217.158539 44115.402344 217.19397 30132.998047 219.172958 9933.053711 223.148941 5311.178711 224.127914 36232.007812 225.163696 63074.304688 225.184525 7674.096191 226.143204 41527.871094 227.179214 73823.203125 229.158493 98131.734375 229.194199 79030.1875 231.174301 47700.410156 236.129013 7570.29834 237.163467 10912.84668 238.14328 136912.90625 238.167252 7763.436035 239.179092 70280.703125 240.158417 20076.869141 241.194992 55625.621094 241.942734 4698.569336 243.17424 57222.910156 243.210083 81155.757812 245.189957 20720.017578 250.142563 37315.382812 251.178482 21446.876953 252.159454 96812.539062 253.19458 20832.044922 254.177521 6900.528809 254.200912 20656.439453 255.172836 8247.049805 255.210754 23363.958984 257.189484 79718.367188 257.226288 6262.039551 264.158783 64049.078125 265.194977 46334.664062 266.17511 44527.398438 267.210327 9226.674805 268.188385 4947.937012 271.205139 5061.132324 278.174622 39980.582031 279.210754 20677.707031 280.189026 24998.589844 281.22644 9864.18457 283.205383 15414.105469 285.220886 4689.183594 285.257111 7035.244629 292.189911 37713.347656 293.224579 12230.897461 294.205505 9329.136719 295.241638 21921.216797 297.220917 13255.426758 297.257141 54283.507812 304.189636 56418.980469 306.205719 32931.800781 308.221283 9139.43457 311.236511 15003.644531 311.273621 20513.044922 318.204163 31761.765625 319.051666 4276.108398 320.220093 11163.549805 321.257111 504502.90625 332.221283 50380.515625 337.253204 5931.250977 339.26767 824694.375 357.279755 7108.841797 358.236694 6398.560059 361.248444 4385.963867 362.255554 15016.207031 368.295502 7881.392578 372.252502 6069.019043 380.266083 8085.488281 396.287354 28291.695312 412.356659 16331.924805 414.185028 17209.835938 414.299652 2673074.5 427.301208 10266.732422 430.297638 5421.683105 432.309906 95431.71875 437.288391 26442.785156 442.38562 5126.286621 455.298218 27656.474609 468.325287 13991.064453 473.308472 24627.982422 486.33783 6302.63623 543.35675 57225.132812 561.370728 25394.927734 579.369751 53555.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016358027 PEPMASS=579.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358027 SCANS=599 53.629509 3312.375 55.255692 3133.505615 57.25668 12118.47168 58.506031 2963.120361 60.37505 3190.569336 64.371246 5338.199707 64.377441 4274.189453 67.874451 3355.057617 68.589897 3917.961914 74.060272 3405.657227 76.040001 64220.957031 80.693039 3339.775635 81.070541 11800.306641 85.065353 8160.251465 90.037643 6430.047852 91.054451 4608.359375 92.553741 18063.326172 93.070259 13984.90918 95.085854 17866.257812 100.075333 4253.407227 102.055252 6167.501953 104.070663 12677.289062 105.070061 17142.259766 107.085953 20844.783203 109.101402 14551.052734 112.039413 6504.149902 112.07592 21015.517578 114.055321 10223.737305 117.070312 4668.035156 118.032059 5287.228516 119.085571 23628.408203 120.066299 3876.298828 121.101303 28162.207031 123.080566 5534.084473 123.116913 10246.242188 125.095932 12360.050781 129.069763 3503.122559 130.050278 5048.53125 130.086548 19481.955078 131.08548 11550.299805 132.047058 4712.25 133.101135 44935.183594 135.080551 5724.571289 135.116913 27973.332031 137.096115 9235.457031 143.085556 11839.522461 145.101288 36350.007812 147.116852 62482.253906 148.042831 7830.530762 148.060379 5801.169922 149.096481 9352.307617 149.132507 23960.283203 150.058029 32772.421875 151.111755 7942.779297 153.127121 3932.86084 155.08551 9774.822266 156.065781 20089.705078 156.076508 3635.917725 157.100937 25506.748047 158.080963 90495.40625 159.116776 78793.328125 161.096008 12396.895508 161.132233 78625.96875 163.111465 27770.507812 163.148331 7787.91748 165.126312 5259.820312 168.101669 7978.712891 169.101364 10883.393555 171.116531 23388.388672 172.097168 4813.059082 173.096512 6591.258301 173.132339 42125.9375 175.111481 30628.884766 175.14801 38820.25 176.370193 3832.75293 177.127365 43046.804688 178.080414 3803.165039 181.101456 8434.097656 183.116882 15446.385742 184.096695 16880.220703 185.132126 35195.660156 186.112976 6094.507812 187.11113 10787.865234 187.147919 27726.123047 188.071045 27531.095703 189.073181 8631.789062 189.127182 50258.886719 189.163803 16850.025391 191.143204 16635.628906 195.117264 8640.445312 197.13237 19376.806641 199.14801 72047.132812 201.127151 15704.862305 201.163742 24265.072266 203.143021 12852.963867 203.179611 7259.058105 205.098175 8463.359375 205.118195 17200.576172 206.101273 4019.754639 209.132645 36948.21875 210.112656 8629.28125 211.147598 43097.753906 212.127945 11819.256836 213.128891 8851.429688 213.163452 52687.019531 215.143631 9644.635742 215.179672 14284.027344 217.158188 8601.256836 223.147491 23629.080078 224.127716 12318.761719 225.126678 7617.708008 225.162262 20518.380859 226.14389 5753.972168 227.143005 34329.898438 227.178223 18202.789062 229.158401 28085.757812 231.176804 4772.092285 232.133438 4324.333496 235.147278 4024.600098 236.128677 10391.861328 237.163147 22567.640625 238.122864 3795.165283 238.142166 21261.214844 239.179352 16998.236328 241.157837 29793.822266 241.194443 16930.261719 243.174255 18214.511719 248.128265 7111.255859 249.163651 7219.611816 250.143997 31220.777344 251.178741 14471.804688 252.16008 18377.246094 253.158066 13129.923828 253.195709 12182.977539 255.173737 20127.216797 255.210678 6524.678711 257.190063 11720.571289 261.160187 5074.004883 262.142059 6758.959473 263.179749 14284.611328 264.159027 36691.144531 265.193604 5529.136719 266.175018 6071.441895 267.174194 10928.195312 267.209259 6978.914062 269.189423 11187.158203 276.159485 10706.042969 277.194092 6788.705566 278.174713 8672.729492 281.19104 6773.710938 281.22522 5638.869629 290.17276 7515.588379 291.174561 6081.1875 291.209595 6422.63916 292.19046 4518.664062 293.227173 5105.628418 295.207947 7094.838867 295.241394 13333.15918 297.220398 5226.162109 301.030457 4037.703857 302.174408 19897.001953 304.191193 22812.015625 305.226593 7039.741699 309.185699 6277.257812 309.222168 6775.890625 309.258392 14165.703125 316.190613 8451.401367 318.205933 7853.954102 319.208893 3606.292725 319.241333 104357.945312 321.25592 11685.098633 323.236511 7192.652832 329.223999 17749.998047 330.205627 4705.718262 332.221649 6221.948242 335.23645 8742.990234 337.219757 6742.45459 337.251984 213033.40625 337.293091 6326.367188 339.233551 8714.951172 339.267975 20118.095703 341.24649 5192.840332 342.202606 6089.458496 347.236237 86177.773438 347.275177 7539.043945 355.262817 41072.796875 365.201477 7710.088867 365.247009 138616.71875 365.291534 8505.374023 366.279968 26851.859375 383.257507 60636.425781 394.235565 3416.454346 394.273834 94057.390625 412.284119 247306.9375 414.300018 10627.830078 422.268158 138017.421875 430.293732 46937.578125 440.27887 495239.40625 442.328918 8040.415527 458.284546 43644.929688 497.299164 39211.253906 515.311035 234078.6875 525.275513 20426.15625 526.299438 5054.911133 526.419006 5003.667969 533.320007 8291.441406 543.378052 31772.859375 544.309509 10022.736328 561.327698 17575.246094 561.386963 41705.484375 579.349854 85932.875 579.394836 105135.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016358028 PEPMASS=601.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358028 SCANS=600 50.474178 21074.966797 50.47673 221749.65625 54.967899 6085.210449 66.812111 16148.125977 66.815987 154109.984375 92.549469 32174.195312 92.556 13428.198242 98.021667 63704.964844 98.4384 6714.609863 106.073158 7742.572266 113.570992 11456.235352 116.109947 6959.983398 127.148117 7131.322266 142.119812 7927.006348 170.04216 1325523.125 183.254089 7275.060547 188.054016 9949.460938 213.880661 7135.715332 252.630356 6966.600098 436.284454 34500.308594 439.915771 8200.472656 454.160217 30701.261719 454.186462 20006.880859 454.292053 4159843.25 455.297821 14315.391602 601.141846 23450.720703 601.34491 2798842.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358029 PEPMASS=596.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O8/c1-17(4-8-25(35)32-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)34)33-23(29(40)41)7-9-26(36)37/h17-24,28,33-34H,4-16H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=GYAHIBHXBPHEQP-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358029 SCANS=601 51.631882 3606.386475 67.054962 4194.578613 69.070763 3807.556152 69.462013 3638.171875 76.039993 143498.234375 81.070419 19228.730469 83.086067 7177.950195 85.065132 17008.34375 92.548859 12416.866211 92.555183 9450.133789 93.070503 7919.148926 95.086014 29508.123047 102.018883 17426.232422 102.055267 111581.882812 103.573273 8389.799805 105.070251 15961.145508 107.085854 49332.015625 109.101311 24254.201172 111.080566 4294.730957 111.117783 3928.422607 112.076088 6516.85498 119.072472 4744.897461 119.08564 32211.287109 121.101273 43924.546875 123.080353 6422.573242 123.116783 12728.478516 125.096184 17907.285156 130.049896 78538.273438 131.085587 16904.707031 132.080994 13240.693359 132.101944 3989.35083 133.084366 4723.228516 133.101196 52320.5 135.11673 73084.679688 137.096069 17830.177734 137.13269 4444.378906 142.345001 3670.672363 145.100769 38448.277344 147.116577 76253.039062 148.051392 6783.762695 148.060257 289459.3125 149.09613 10420.001953 149.13237 93450.757812 151.112106 19032.101562 155.086075 3835.494141 156.064758 18277.228516 157.101181 9384.269531 158.080994 210960.5625 158.094376 10259.250977 159.116562 62530.316406 161.132217 126484.179688 163.11145 55010.472656 163.147919 46228.246094 165.126938 4125.030273 166.122498 7173.489746 169.101791 6020.683594 171.116852 15198.647461 172.096725 18900.828125 173.132156 29602.673828 175.111954 29377.644531 175.147919 170471.828125 177.127182 75844.429688 177.163681 11038.133789 183.116211 6125.273926 184.097397 8484.71875 185.132416 43350.371094 186.112076 8535.506836 187.14827 46196.652344 189.126953 35924.371094 189.163773 76586.421875 191.142883 21154.730469 197.132095 15560.177734 198.111938 10175.693359 199.147919 40843.472656 200.128052 8630.213867 201.163467 342107.375 203.143204 23337.201172 203.179138 45763.75 205.158417 10099.988281 210.112091 13431.5625 211.147858 55297.945312 212.127777 39831.910156 213.163361 53719.195312 215.144653 10583.447266 215.179184 210518.0625 215.200073 8768.327148 217.158401 25760.128906 217.195221 17077.0625 222.184692 27698.568359 224.128906 19417.908203 225.163467 31191.705078 226.143829 28956.71875 227.178802 39955.433594 229.158966 46298.003906 229.194397 40793.34375 231.174026 29719.496094 236.128555 6292.356934 237.165237 4762.064453 238.143372 86481.65625 239.179123 41099.296875 240.159882 19012.173828 241.194839 15930.654297 243.174469 32749.167969 243.210739 44852.601562 245.189911 10723.391602 250.143738 26621.578125 252.159164 65477.925781 253.194855 10521.079102 254.20015 7378.660645 255.210861 11617.698242 257.189941 42055.511719 257.226196 7427.123535 264.158905 28468.251953 265.195404 15302.333008 266.175018 26928.605469 271.203613 6319.974609 278.174805 31707.998047 279.210663 9170.381836 280.190979 14540.344727 281.226013 4589.813477 283.205627 8449.666992 292.190308 31573.75 293.225281 7162.906738 295.242371 11181.850586 297.223663 7988.282227 297.257263 23869.246094 304.190735 33121.597656 306.206482 27489.429688 308.221344 5501.270996 311.236664 8082.225098 311.271942 11281.569336 318.204926 23194.863281 320.221222 10591.563477 321.217224 5541.003418 321.256989 278232.28125 321.296295 7195.087402 332.22168 42464.167969 337.25058 5219.374023 339.2677 505033.46875 340.269348 7240.646484 358.238678 6608.60791 396.290344 16015.321289 414.18515 17266.935547 414.299713 2778791.25 415.302155 14539.258789 432.30957 28843.154297 449.937286 4623.955566 515.310547 10879.007812 521.322998 8508.057617 561.352722 92508.46875 596.362427 35471.695312 596.460754 7611.286133 END IONS BEGIN IONS TITLE=CCMSLIB00016358030 PEPMASS=578.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358030 SCANS=602 54.165501 30764.197266 60.42345 35717.761719 62.26717 353620.65625 64.264519 242386.84375 64.268372 1475436.875 76.040039 305261.6875 79.054947 60806.746094 81.070419 175269.078125 82.312851 39589.3125 84.044823 41876.863281 84.081383 1654716.5 85.065292 54092.761719 92.55014 242684.84375 93.07029 112767.664062 95.08596 195543.109375 102.091743 51777.4375 105.07029 138181.296875 107.085876 244490.953125 109.101807 98275.726562 119.08577 153475.84375 121.101402 280833.46875 123.117088 45128.175781 126.995064 41956.847656 128.070847 46295.988281 129.102234 361129.03125 130.049973 430594.625 130.078613 73336.773438 130.086273 4989662.5 131.0858 67662.1875 133.101227 232938.109375 135.116913 361188.9375 136.54837 42824.125 137.096359 60079.25 143.085556 57374.398438 144.601135 129598.15625 145.101212 189246.359375 147.076492 449913.1875 147.11264 3867357.0 147.129059 47789.253906 149.132309 535849.5625 151.111664 83442.773438 156.065643 99615.359375 158.081177 575631.9375 158.093246 71528.335938 159.117157 241228.421875 161.132278 518677.6875 162.790939 45631.828125 163.111313 344875.40625 163.14769 336771.21875 169.101685 46826.679688 170.391281 40239.585938 171.11676 99121.828125 172.097137 95110.210938 173.132782 167782.453125 175.112 184717.28125 175.148117 631878.9375 177.127136 874432.8125 185.131531 210187.453125 187.14827 197863.015625 189.127457 253503.140625 189.164078 172434.265625 191.142593 204599.1875 199.148697 138581.75 201.163742 604031.8125 203.14296 125446.765625 203.178665 77511.492188 211.148285 198624.71875 212.128372 113755.46875 213.164612 171557.109375 215.178879 385881.84375 217.158356 91771.351562 225.16391 105042.757812 227.180328 115821.882812 229.158829 150577.625 229.194611 97307.804688 231.173645 80279.414062 238.143631 203479.703125 239.179489 158473.46875 240.160294 50179.222656 241.194199 62338.03125 243.174484 74175.625 243.210815 124006.242188 250.144272 61270.023438 252.159866 273906.0 253.193649 62376.996094 257.190796 152908.21875 264.159729 104030.164062 265.193268 58346.367188 266.17514 75422.65625 292.192078 61865.753906 295.239258 47004.800781 297.256958 95636.789062 304.19104 49320.515625 318.210175 55107.625 321.256165 399768.4375 332.219757 87038.875 339.267609 555877.5625 339.306 48599.890625 369.305511 41743.21875 396.288239 50805.503906 414.299774 373932.9375 431.32547 386637.25 449.336395 137874.140625 497.376526 86960.1875 515.383545 274497.1875 533.397522 229115.625 543.381042 95710.054688 560.405762 6183853.5 561.387817 107061.203125 578.416504 26765758.0 578.604736 148573.703125 579.418945 162227.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016358031 PEPMASS=578.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358031 SCANS=603 52.034149 3734.705078 53.168152 2844.039795 55.055061 5056.211914 58.267151 4362.674316 65.253304 3507.564209 67.054878 7810.041992 69.070641 36989.789062 74.024193 5673.043945 75.419693 3655.188965 76.039963 284095.84375 76.046257 5896.193359 77.664047 3445.444336 81.07045 25560.136719 82.249451 4169.869629 83.085747 8130.385254 85.065338 60040.042969 89.43364 3401.455811 91.054771 6911.023438 92.5513 18731.642578 93.07032 19919.919922 95.085983 38555.222656 95.393188 3533.78418 97.100952 3823.111084 102.018883 23386.478516 102.055298 144250.375 103.405602 3723.053223 103.572617 4960.594238 105.069672 15689.298828 107.079033 4527.201172 107.085548 35611.035156 109.09568 3201.623779 109.101402 31771.833984 111.116692 14290.764648 112.075378 7757.521484 114.054459 5894.420898 114.090851 5988.233398 119.085564 36039.03125 121.101196 52510.59375 123.116623 19944.621094 125.095772 11599.297852 128.95372 4503.284668 129.090317 3600.404541 130.049789 87969.804688 130.064377 7168.69043 131.085358 25541.574219 133.09285 4851.204102 133.101044 57744.636719 135.080154 4015.06543 135.116745 77817.265625 137.095566 12234.46582 137.132187 7300.776855 139.111664 4786.825684 143.085083 7627.039062 143.9814 3821.447266 145.100861 43592.953125 146.095764 4530.099121 147.10553 7182.221191 147.116531 93535.148438 148.060226 318042.25 148.070633 5398.147949 149.095627 9556.632812 149.132324 91446.0 151.111282 17634.794922 152.070114 5735.540039 152.106033 5177.013184 153.126572 4032.185059 155.084808 6576.229004 156.064957 24677.070312 157.10083 19101.535156 158.080994 150869.796875 158.094376 9564.176758 159.116577 58720.222656 161.132248 131651.34375 163.099243 6158.722656 163.111511 62054.585938 163.147644 49571.011719 165.126953 7782.868652 166.12178 4971.182617 169.100677 11169.691406 171.116928 20482.638672 172.096451 14171.619141 173.132324 31965.392578 175.111633 21986.828125 175.147903 152996.703125 177.112915 6086.982422 177.12709 71145.984375 177.16333 6801.266602 183.116821 10173.145508 185.132385 39348.945312 186.111893 9947.208984 186.148422 16012.589844 187.014053 3961.686523 187.110504 6522.995117 187.147675 42347.886719 188.163986 6862.724609 189.127411 33560.566406 189.163452 61628.503906 191.142654 26136.464844 197.13176 17153.638672 198.111664 11582.166016 199.147812 50047.277344 201.163544 199456.53125 202.085526 11342.381836 203.142838 20556.480469 203.178726 21206.931641 204.103195 4906.512695 205.158524 6516.143555 206.117355 7053.842285 209.132172 4321.965332 210.110992 6858.07373 211.147964 73672.632812 212.127563 29925.511719 213.163513 73989.734375 215.145844 6668.91748 215.179062 158427.15625 217.158401 23593.080078 217.193985 15033.496094 218.117294 5567.392578 219.17305 4510.560059 223.148621 6095.24707 224.127197 13254.55957 225.163437 34809.902344 226.143066 17044.451172 227.178665 51816.589844 229.158463 59392.828125 229.193832 29600.53125 231.173645 24908.607422 236.128906 4607.859863 237.162888 6044.476562 238.143585 54986.011719 239.178467 43712.175781 240.159561 9134.505859 241.194839 25790.552734 243.17392 35461.621094 243.209946 39306.785156 245.189941 12214.231445 250.142334 21108.347656 251.178711 17513.761719 252.159012 50412.90625 253.193588 23821.234375 254.202332 24661.302734 255.173553 4275.047852 255.210342 22696.044922 257.189758 37026.601562 264.158539 36625.65625 265.194702 19323.972656 266.174133 23778.615234 267.210175 6758.055176 268.187439 5360.922363 270.205658 6974.120117 278.174286 16225.155273 279.209747 11317.945312 280.190582 10983.853516 281.226257 6084.618164 285.219879 5844.014648 292.190125 20493.982422 293.226166 7962.916016 294.205902 7136.897949 295.241058 19140.447266 297.223816 7904.208984 297.256561 22515.984375 304.190643 27890.931641 306.205811 11643.489258 311.237 8259.044922 311.273041 9897.369141 318.20462 19249.763672 319.240295 10112.84668 321.218018 6011.812988 321.256958 313878.0625 321.295319 10269.022461 332.222321 22693.027344 337.25235 24259.777344 339.267639 521384.5 346.235565 4324.121094 355.259766 6944.597168 357.279846 5928.233398 358.237457 5285.069336 368.294525 17488.916016 396.289093 54671.664062 412.282684 12587.458984 414.186188 12590.871094 414.299622 2266106.5 414.416809 15661.708984 415.303558 7058.040527 430.294922 9282.316406 432.309082 20621.306641 450.30011 6859.699219 468.309113 63853.714844 486.322327 8699.587891 524.408691 88428.695312 542.346375 5358.700684 542.418091 25719.880859 561.354919 12281.633789 578.434326 6860.674316 578.664429 6600.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016358032 PEPMASS=578.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358032 SCANS=604 56.55117 2608.468018 62.262829 7053.303223 64.263657 23456.925781 64.267807 3437.10498 75.390343 2909.493652 76.039726 9766.167969 80.680557 2856.670654 81.070396 5998.659668 84.044807 10840.272461 84.081032 5710.488281 85.220322 3300.999023 92.547768 7008.502441 92.554024 13351.871094 93.070084 4126.417969 95.085907 5086.805664 96.677437 2988.681152 105.069817 3470.263184 107.085541 5573.290039 108.394043 2989.758545 109.101097 7442.973145 119.085983 5524.247559 121.101051 12596.351562 125.095718 4271.234375 130.04039 6790.344238 130.049866 137238.140625 130.059448 7859.905762 130.086258 15825.212891 133.10083 10807.277344 135.116394 12841.675781 136.629013 3042.636475 145.101227 6327.164551 145.13298 9391.800781 147.076309 189307.5 147.086914 3387.469238 147.113876 20669.640625 148.060425 9173.064453 149.132202 14631.5625 149.216019 3520.372314 156.06604 5360.139648 156.080536 10422.328125 158.08078 15091.154297 159.116516 12999.075195 161.132126 20124.900391 161.58461 3249.43042 163.111008 11084.512695 163.147705 9795.858398 171.116074 4937.412109 173.132217 5662.268555 175.110336 6160.932129 175.147888 22560.074219 177.127182 32612.650391 185.132309 6675.145996 187.147659 5033.979492 189.126678 5187.038086 189.165024 3945.532715 199.147675 6853.880371 201.163498 24265.802734 211.146088 6356.504395 213.16243 7390.013672 215.179108 13984.230469 217.156952 4622.922363 220.724686 3223.910645 229.157623 4080.254395 229.195114 4555.591309 231.173523 4041.2146 238.143311 7940.356445 239.177917 6187.553711 252.158539 5272.612793 257.190521 5030.274414 321.257141 16268.091797 339.266998 17340.441406 347.477478 3684.793213 414.299072 12562.56543 415.302887 5884.326172 431.324951 12102.950195 450.302368 3830.078369 467.312286 5138.369629 468.310913 3758.41333 485.323822 6996.483887 514.360229 4535.664551 532.379089 7680.532227 534.37561 6193.518555 542.344055 10901.138672 543.345947 4959.468262 560.362549 186907.6875 561.356812 4730.115723 574.167969 3399.135254 578.369995 930659.75 579.358643 11874.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016358033 PEPMASS=578.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358033 SCANS=605 50.47702 8246.240234 51.10358 2411.195068 52.478249 10701.129883 56.5382 2699.876953 75.077248 3163.494141 76.039848 13580.536133 85.065086 4832.393555 92.550743 14114.658203 95.086212 4514.557617 97.065399 3304.438477 107.08503 3239.944824 107.269432 2860.414551 109.101479 3174.525635 112.746223 2908.204346 116.070793 26436.130859 119.085381 4929.396484 121.101357 12201.607422 125.096169 3437.651123 133.100311 4235.290527 133.147614 3273.484619 135.116409 5855.246094 137.096375 3783.214844 145.100922 6109.719727 147.11673 9055.386719 149.096268 9153.348633 149.132675 5071.944824 154.700211 3231.887695 157.100693 6044.955566 158.0811 31245.289062 159.116638 14616.667969 161.131622 14813.65918 163.110947 8748.067383 165.127426 5391.32959 169.100586 5256.141602 171.116531 5008.663086 173.132355 11978.457031 175.111221 7574.44043 175.147842 13361.15918 177.126709 15379.878906 181.10112 3218.079102 183.116394 11002.030273 185.132858 16643.28125 187.147552 8502.915039 189.127502 6250.702148 191.142792 4020.008545 195.117279 3529.976807 197.132935 5514.42041 201.127426 4772.655762 201.163208 10187.104492 203.143158 3894.493896 209.132278 8009.516602 211.147797 10261.978516 212.127167 5901.273438 213.163528 8484.310547 215.142151 6697.347656 215.179749 7114.014648 217.15834 3675.451172 223.148056 8844.396484 225.162338 8966.279297 227.142288 5987.638672 227.177902 5157.998047 229.158447 7056.940918 235.148315 7018.38623 237.163269 7249.12207 238.143036 3444.656982 241.158066 8247.03418 243.173584 5783.72998 249.161469 4883.465332 250.142624 4981.546387 251.178589 7586.643066 252.159225 3732.502197 255.173401 11803.917969 263.179382 8892.353516 265.194244 10855.415039 267.175751 5112.025391 269.189606 4760.588379 281.189728 7629.408691 304.190247 3551.076172 319.24231 6627.171387 321.257843 10698.756836 333.256409 15314.591797 335.236359 10224.03418 338.255737 5069.162598 339.266022 14767.029297 343.24115 18260.050781 351.266418 19449.091797 353.245728 5938.193848 361.217377 2030.070312 361.25177 76484.226562 379.262543 67466.328125 397.275085 4772.351074 408.289856 5666.655762 410.267914 7654.312988 414.300446 49057.910156 426.300049 46154.59375 428.27713 7711.676758 436.28418 167515.21875 446.290314 12300.115234 453.309113 4133.896484 454.294373 171097.8125 454.359192 7595.384766 472.305206 199413.65625 472.375092 4492.285156 525.328491 4825.365723 542.440857 4811.441895 561.353516 20080.910156 578.357544 20455.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016358034 PEPMASS=578.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358034 SCANS=606 50.47691 6748.865723 54.129539 2549.770264 60.695789 2465.404785 64.268944 5638.398438 64.925171 2473.419189 69.603592 3125.415771 76.039963 18817.361328 78.974113 2973.624756 92.549683 13369.302734 92.556099 5964.257812 107.085487 6041.588867 109.102051 3483.485107 119.08593 5205.291504 121.101173 3728.618896 129.102188 4726.17627 130.086807 3521.001221 131.086075 4143.262207 132.101913 13748.81543 133.102402 4817.544434 135.116867 5961.217773 145.1008 6032.88916 147.116379 6909.995117 149.095764 14830.860352 149.132294 8179.775879 158.080872 17546.095703 159.116608 9829.084961 161.132965 4335.160156 163.111649 10337.118164 171.116867 5986.12793 173.132385 6940.984863 175.111511 73613.398438 175.147873 11096.132812 176.151291 3540.441895 177.127594 17971.679688 178.12999 4984.422363 185.132202 6040.838379 187.111908 3130.625977 188.070618 3890.815674 189.12735 31991.789062 191.143158 10314.413086 196.123627 3344.483887 199.111221 13647.416992 199.1474 5347.135742 201.127167 100114.28125 201.146408 3675.460693 201.163742 3888.060791 203.142685 4311.052246 209.132614 5740.85498 211.148239 3063.971191 212.129105 3680.654297 213.163528 3969.332275 214.14238 3292.679688 215.142929 14834.480469 217.159088 6614.649902 225.16333 6668.864258 229.159088 4564.731445 241.1586 6940.725586 243.17395 5708.724121 252.160233 4845.257324 255.175247 4494.181152 266.174561 11709.271484 277.193878 3289.918945 280.190002 7049.787109 281.18927 4060.398682 293.190247 3250.693359 295.207397 3977.874268 298.638153 3611.239258 318.206207 4279.867676 322.260284 8403.005859 338.254333 3489.404297 339.266541 6095.45166 340.269592 8700.602539 361.252869 32062.220703 379.262939 34356.945312 403.78067 3143.319824 422.274475 3833.098389 436.285583 6709.494629 440.288544 3371.651611 454.294586 148074.21875 454.359192 7543.795898 468.23526 11544.636719 471.364441 11068.230469 472.305939 19241.722656 486.244049 5327.679199 542.440918 5682.010742 554.734314 3276.477051 560.408386 30346.136719 561.277039 23683.277344 561.35083 6628.096191 578.425049 64881.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016358035 PEPMASS=578.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51N3O7/c1-17(4-9-26(37)33-16-27(38)39)20-5-6-21-28-22(11-13-31(20,21)3)30(2)12-10-19(14-18(30)15-24(28)35)34-23(29(40)41)7-8-25(32)36/h17-24,28,34-35H,4-16H2,1-3H3,(H2,32,36)(H,33,37)(H,38,39)(H,40,41)/t17-,18+,19?,20-,21+,22+,23?,24-,28+,30+,31-/m1/s1 INCHIAUX=HTOUYFDKEMOIHG-QJBZSPRHSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358035 SCANS=607 50.832748 2177.50708 57.070499 3087.989258 60.38015 5430.683594 62.118561 2452.895264 62.381279 4199.566406 64.264526 34012.59375 64.349037 2447.952637 70.194763 3083.807373 76.039993 24801.96875 92.552658 23819.634766 104.495018 3358.811035 123.117126 6872.525879 130.065338 6149.827148 135.117142 4888.772461 147.117249 3813.522705 152.559265 3074.378418 158.081192 8383.342773 159.116623 6404.541504 173.132889 3759.049561 176.151413 3248.017334 177.128052 5419.26709 188.164719 10194.485352 189.16571 4230.614746 199.148178 3891.236572 202.086044 7770.999023 213.164993 3567.253174 214.167618 6045.754395 215.179245 4126.966797 218.164398 3756.225342 241.158157 3474.981934 241.788727 3047.760498 270.206512 5009.87207 283.267426 3370.380371 294.230743 3537.304688 296.245697 4718.999023 319.243958 6642.695801 320.245605 9213.987305 328.270782 6103.642578 337.25235 26083.466797 338.255829 65703.117188 340.273773 4194.057617 351.713928 3546.131592 355.263641 15688.148438 356.266052 39009.753906 360.772858 3442.824463 374.278625 7615.961914 385.292847 4598.165527 391.223724 18616.013672 403.303711 5794.789551 412.283875 13656.618164 413.287354 28676.353516 414.525116 3679.821289 415.303925 8285.795898 416.30835 8804.097656 430.295624 19233.103516 431.298065 69527.40625 448.302673 8888.345703 449.308105 30675.193359 466.256744 47306.332031 525.413147 36074.960938 543.423096 87205.53125 560.386414 7305.601562 561.434692 87690.28125 578.381226 643232.875 578.572815 4323.623047 578.658264 37741.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016358036 PEPMASS=507.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 INCHIAUX=QLMPAPUXVLDURM-MCZBOMEYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358036 SCANS=608 51.122311 13695.829102 54.370071 164924.828125 55.055119 45608.738281 56.368179 67177.34375 56.371231 545158.3125 67.054863 64567.511719 69.070602 37264.320312 69.455162 12210.020508 74.125397 12080.268555 76.039963 1671603.125 77.03933 24921.246094 79.054741 47757.921875 81.065598 17638.943359 81.070473 344780.71875 82.662491 15234.117188 83.04969 30721.478516 83.086143 161346.8125 84.092102 12438.34082 85.065277 131454.640625 88.039757 28759.806641 91.054916 65610.75 92.550667 92578.664062 93.070343 288302.625 95.085999 561041.8125 97.064949 31093.464844 97.101501 49393.703125 99.080833 22843.103516 105.070251 268143.21875 107.085777 532863.25 107.091232 9117.547852 107.093246 16420.064453 109.065033 24932.390625 109.09433 31564.902344 109.101433 459310.90625 109.108757 23926.337891 111.080727 54172.960938 111.116898 33047.660156 112.075638 64465.058594 114.055031 36981.808594 116.07048 91675.453125 117.069893 51220.3125 119.085564 426641.6875 121.064148 22453.402344 121.10128 949446.375 121.107857 17297.552734 121.110229 28170.308594 123.080597 64011.601562 123.116737 196587.65625 125.09613 137408.03125 126.091469 37339.996094 126.832748 28961.011719 129.069885 20705.126953 130.049561 52613.375 131.085342 193391.296875 133.101135 736328.875 135.080246 50525.121094 135.116669 1155132.125 137.095932 145336.71875 137.132187 44705.839844 138.091415 48184.660156 139.111298 41457.078125 140.070541 32944.972656 141.069122 19188.050781 142.04985 31912.742188 143.085739 98348.945312 144.065338 29341.455078 145.089386 18455.082031 145.100967 468396.71875 147.080856 28090.716797 147.116608 1439003.75 149.096024 193153.203125 149.132324 1379108.375 151.111633 193463.625 152.106613 45201.582031 153.127762 27813.082031 155.085663 70031.039062 156.065201 474707.21875 157.100967 208098.328125 158.080963 2178606.0 159.116669 783417.375 161.096603 81588.390625 161.132263 1898553.375 163.111496 982559.5 163.133408 28193.523438 163.147827 988016.8125 164.106613 18047.802734 165.126587 70899.46875 166.083817 18181.050781 166.122223 35743.726562 169.100922 130650.25 170.080917 18765.095703 171.116653 221800.140625 172.096771 181867.140625 173.095871 21720.710938 173.132156 430568.8125 175.111679 699860.625 175.147827 1638752.25 177.127121 1274745.625 177.143188 33834.464844 177.162216 129976.367188 179.142838 31062.462891 183.116852 163444.859375 184.097015 118047.40625 185.115891 23754.609375 185.132324 491035.125 185.145462 9818.946289 186.111725 76413.8125 187.111908 58299.769531 187.147736 527546.75 189.127213 779060.0 189.163422 725767.4375 189.180832 16973.902344 191.128632 12061.055664 191.142715 418533.5 193.157959 25535.234375 195.11795 20114.466797 196.097305 24140.222656 197.132492 223863.921875 198.112106 137961.015625 199.14798 471919.25 200.127808 61608.257812 201.126404 49138.730469 201.163483 1828535.375 203.142929 390222.0625 203.179062 264006.5 204.137878 21769.052734 205.158691 129701.859375 206.153183 21362.433594 209.132629 36446.664062 210.111908 91864.59375 211.147827 783156.8125 212.127853 229848.28125 213.163361 470774.90625 214.143021 31537.904297 215.146408 146740.15625 215.179108 1285584.0 217.158386 349278.625 217.193619 207251.140625 219.174332 63264.945312 224.127914 182125.234375 225.163498 467505.96875 226.14299 181638.015625 227.143372 20061.128906 227.179138 351035.96875 229.158569 688778.25 229.194031 443873.34375 231.174057 267071.8125 233.190613 28138.863281 234.148529 23691.005859 236.12796 46292.148438 237.163635 51318.8125 238.143326 795452.25 239.14267 19622.197266 239.17897 586431.375 240.158295 82313.546875 241.194687 179110.15625 242.138657 23893.626953 243.17392 326089.03125 243.210434 450517.8125 245.18985 100881.007812 250.142975 309063.875 251.178558 81019.234375 252.159149 613026.75 253.19455 86344.570312 254.176788 20778.451172 255.173965 17013.900391 255.210037 85625.265625 257.189575 627383.3125 257.22467 40205.894531 259.204773 25871.066406 264.159027 464660.90625 265.194397 178823.640625 266.174835 298190.90625 269.190125 52527.460938 271.204376 50206.746094 278.175018 208383.75 279.211182 76959.664062 280.190582 90072.429688 281.225952 55028.300781 283.205353 103076.882812 283.236755 23270.484375 285.257721 20124.892578 290.174438 36614.097656 292.190277 204660.65625 293.224945 46519.753906 294.204285 76256.640625 295.241577 152599.921875 297.221527 53973.679688 297.256592 341340.625 304.190002 366880.875 304.223846 28010.117188 306.205353 183230.0625 308.220795 35122.953125 311.236023 72416.882812 311.273468 132487.90625 318.206238 169229.96875 320.221954 73227.757812 321.25708 1888806.875 332.221558 286416.9375 334.235901 34125.273438 339.267731 3128170.5 339.310822 36177.132812 344.223602 26323.029297 346.23877 18877.917969 357.278961 114802.195312 358.236511 48856.878906 368.294586 41311.335938 372.255676 18560.304688 396.289459 128945.359375 414.299622 4140042.75 432.310791 195587.3125 443.319641 23124.216797 466.336548 33436.804688 489.33136 3047141.0 490.353943 18481.222656 507.341705 9979514.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358037 PEPMASS=507.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 INCHIAUX=QLMPAPUXVLDURM-MCZBOMEYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358037 SCANS=609 52.368839 29786.294922 53.707809 8483.667969 54.36993 14618.400391 56.376209 10573.206055 57.374371 9548.333008 61.834431 8406.154297 67.054863 10132.307617 73.769768 7780.213867 76.039993 85442.90625 81.070587 17340.730469 84.800179 8620.848633 85.065117 49756.734375 86.564178 8810.009766 87.055641 8954.72168 88.039642 38170.859375 92.549896 40849.878906 92.556183 18056.449219 93.070282 16317.061523 95.085823 27517.957031 97.101738 8388.519531 105.070091 13965.171875 107.085678 33326.066406 109.101601 27960.707031 112.039574 45599.234375 112.076118 67253.820312 114.055237 41243.515625 114.091629 60317.765625 119.085777 24797.816406 121.101418 58235.070312 123.116928 13338.44043 125.096039 33265.867188 131.085571 16781.957031 132.101883 17574.058594 133.060669 379327.21875 133.101044 29432.773438 135.116608 82023.382812 140.070206 10659.62793 145.101013 22298.568359 147.116669 66483.476562 149.132599 77117.164062 150.058609 11899.265625 151.112183 10753.686523 156.065445 11183.822266 157.101135 20885.896484 158.081085 41533.972656 159.116608 57580.214844 161.132248 104573.5 163.111832 24510.380859 163.148148 54287.652344 164.504883 10093.333008 166.123245 11996.039062 168.137756 10259.90625 171.116516 17656.658203 173.132233 43251.152344 175.111526 23844.902344 175.148148 121678.601562 177.127945 66205.953125 183.116547 15433.861328 185.131805 51500.5 185.869766 9886.944336 187.147659 31542.099609 189.127258 33914.371094 189.163269 53275.3125 191.143372 16560.791016 197.132248 25621.435547 199.148178 42069.195312 201.163437 174880.8125 203.143646 15176.488281 203.179459 18104.074219 211.147827 81320.945312 213.0867 17038.632812 213.163147 65388.351562 215.102478 32184.455078 215.17952 74915.914062 217.158157 23680.050781 225.163544 41948.367188 227.179321 51300.160156 229.158493 40399.707031 229.194427 22409.970703 231.173645 19961.613281 234.1483 14668.777344 238.144547 15415.995117 239.178268 47987.101562 241.193695 24841.332031 243.174011 25490.972656 251.178757 17302.900391 252.160599 13964.382812 253.195709 24071.035156 254.202484 23809.076172 255.210419 13189.208984 257.189606 40157.75 264.158295 11368.702148 265.19519 26888.640625 274.181427 15451.808594 279.210754 14482.797852 285.256531 15372.623047 293.225769 11432.540039 295.241211 74293.5 297.222198 17174.859375 297.25531 66909.453125 311.273163 16576.589844 321.257111 503510.75 323.273468 14210.923828 337.25174 52817.324219 339.267731 711243.3125 351.266571 16205.99707 357.277283 19268.173828 361.253082 22574.810547 368.257568 7778.759277 368.29425 223818.984375 368.337097 18239.927734 379.263062 29550.558594 386.304413 11922.549805 390.259918 10929.386719 396.289276 1323977.375 397.276794 13777.662109 414.299438 603697.6875 426.301697 11252.186523 436.285889 22872.447266 453.311401 11406.388672 454.292328 59206.84375 471.32132 575980.375 472.308014 51584.152344 489.330597 284263.0 490.31427 33740.589844 507.336334 245729.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016358038 PEPMASS=507.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 INCHIAUX=QLMPAPUXVLDURM-MCZBOMEYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358038 SCANS=610 50.28894 40131.355469 52.346321 52119.347656 52.899681 43523.984375 54.370049 361028.71875 56.020908 46641.492188 56.37122 499166.375 73.994904 51054.273438 76.039993 887214.8125 78.994713 53568.003906 81.070358 207401.984375 83.086403 84188.6875 85.064934 86340.664062 92.551483 365159.96875 93.070236 87494.242188 95.085892 277886.59375 105.069817 87350.59375 105.135338 55287.078125 106.488831 48705.3125 107.085533 260737.09375 109.101341 205316.109375 113.087929 53481.417969 116.690338 54754.855469 119.085693 111287.265625 121.101173 398714.03125 125.096329 62871.300781 131.085419 58069.855469 133.059998 130130.734375 133.100952 320848.625 135.116882 497510.9375 143.914337 64145.941406 145.100906 229033.125 147.116699 588173.75 149.132584 763595.8125 156.065552 141692.40625 157.10144 78781.09375 158.068878 109432.640625 158.080933 1138896.125 159.116348 359432.40625 161.132156 879346.75 163.111664 429371.4375 163.147888 463352.0625 169.100113 66251.148438 171.117096 86267.695312 172.096222 137391.890625 173.132339 247192.0 175.111343 257854.109375 175.147827 1287157.125 177.127274 995114.125 177.163834 128685.09375 185.132111 193992.6875 186.112762 81707.351562 187.148087 196491.078125 189.127167 317489.59375 189.163467 379722.21875 191.142761 206356.875 197.132111 113894.648438 198.111923 112440.484375 199.147949 231600.109375 201.163513 1216054.625 203.142776 191024.921875 203.179291 88691.117188 205.158188 78452.445312 211.148773 286401.28125 212.127304 140542.546875 213.163956 209194.6875 215.179169 737775.125 217.158585 164034.234375 217.194855 86998.929688 219.173508 63347.644531 224.128082 100128.046875 225.163849 219746.0625 226.142807 127895.734375 227.178909 204932.34375 229.158371 215108.359375 229.195374 202521.15625 231.173737 197362.28125 238.142975 444212.65625 239.178375 311923.6875 240.159637 94199.609375 241.193542 101330.601562 243.173599 151176.28125 243.210861 234686.6875 250.1436 143777.640625 252.159149 399169.15625 257.189575 287060.8125 264.158844 208687.453125 265.19458 127523.4375 266.174713 209812.515625 271.344696 58060.210938 278.174469 162937.1875 279.210449 70054.34375 292.189301 141831.625 297.256592 163090.265625 304.189911 145776.1875 311.27301 84199.015625 318.207581 111188.257812 321.257324 1055146.625 332.221008 217421.546875 339.267517 1763560.75 376.004486 67093.78125 396.28479 81321.992188 414.299744 3166767.0 414.343933 45304.070312 432.306519 86130.5 443.322998 117455.710938 489.331543 7247387.0 507.341492 8927396.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358039 PEPMASS=507.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 INCHIAUX=QLMPAPUXVLDURM-MCZBOMEYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358039 SCANS=611 50.021049 48862.910156 50.970829 46083.367188 54.3699 114357.296875 56.371281 321153.78125 62.544392 56113.484375 67.14109 46483.273438 67.231369 46841.050781 72.16732 48382.945312 76.036263 56457.0625 76.040047 721716.875 80.543793 58316.214844 81.070358 135017.59375 83.085487 60573.453125 92.549561 268955.75 95.086037 303886.28125 101.834358 50098.46875 105.070183 179242.890625 107.085861 289968.15625 109.10141 187487.671875 119.085716 140410.46875 121.10128 385078.90625 123.116623 106034.945312 125.095947 75870.289062 125.878273 59720.132812 133.101166 361337.125 135.116684 394990.4375 145.10083 164235.796875 147.116531 569779.3125 149.096603 123443.6875 149.132248 790608.6875 151.110931 64998.605469 155.084244 71634.15625 156.065659 164630.40625 157.100662 63523.828125 158.08107 1287025.5 159.116531 283430.375 161.132294 899287.75 163.111893 376905.875 163.147675 422431.8125 165.127686 73182.695312 171.116791 92342.195312 172.096344 61536.777344 173.131927 181838.40625 175.112045 199874.578125 175.148087 1067282.0 177.12735 592078.9375 183.116669 71311.242188 185.132416 182195.625 187.148087 184941.640625 189.127121 257394.8125 189.163361 357953.71875 191.142609 243411.765625 197.131897 100413.398438 198.112 69517.054688 199.148087 147198.0625 201.125854 62725.679688 201.163589 1041688.8125 203.142944 185654.40625 203.179092 169660.96875 205.159302 112437.617188 211.14827 276431.25 212.128418 113614.835938 213.163269 151874.65625 215.17923 686800.0625 217.158813 151300.78125 217.194489 132259.53125 224.127792 57371.476562 225.163895 135550.046875 226.142761 171233.3125 227.178864 213178.4375 229.158859 248257.34375 229.194519 188022.046875 231.174423 149308.25 237.162796 68522.546875 238.142776 448212.0 239.179886 275688.15625 241.195801 92082.898438 243.17485 148697.484375 243.210907 236613.265625 250.142792 144560.453125 252.159302 386190.5625 257.189697 226471.15625 264.159576 133793.484375 265.195007 106306.21875 266.175232 183528.34375 278.174896 132587.09375 292.190491 117522.125 293.226135 66455.757812 297.258118 139757.96875 304.190674 133307.765625 306.205322 142687.765625 318.207184 121993.484375 320.221344 91994.390625 321.257141 1252369.0 332.221527 230415.1875 339.267792 1974042.5 339.299957 40135.832031 396.290649 64579.039062 414.299896 5023327.5 432.310425 125199.890625 489.331177 1917024.5 507.341919 5878531.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358040 PEPMASS=524.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O6/c1-16(4-7-23(32)30-15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(29-14-24(33)34)12-17(27)13-22(26)31/h16-22,26,29,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17+,18?,19-,20+,21+,22-,26+,27+,28-/m1/s1 INCHIAUX=QLMPAPUXVLDURM-MCZBOMEYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358040 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2184244.0 587.575256 15895.416992 588.388 7502.094727 END IONS BEGIN IONS TITLE=CCMSLIB00016358045 PEPMASS=587.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=LEFQZERUFBPCHD-KASKPXDMSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358045 SCANS=617 58.056839 110631.03125 60.152328 205886.515625 64.290298 110931.382812 65.260551 478151.375 65.264328 3549757.75 67.135361 111384.625 67.958267 131032.640625 76.039803 608680.6875 81.070381 306130.5 83.060806 773867.5 90.857117 135396.859375 92.548264 386692.65625 92.554817 499756.96875 93.045227 268480.09375 93.070282 130374.28125 95.06076 765798.1875 95.085922 280282.5625 107.0858 369564.4375 109.101097 362476.5625 110.071541 21009658.0 112.087257 813229.75 119.085182 307712.53125 121.10125 500706.0 124.086906 168461.578125 133.101105 604383.25 135.11673 539802.8125 145.044006 127787.179688 145.101074 379267.625 146.842178 254962.21875 147.116898 770528.5 149.132553 399445.34375 156.07663 42374764.0 158.080887 828280.875 159.116638 530025.3125 161.131943 925954.5 163.111908 458837.5 163.148224 491214.21875 173.132385 259856.046875 175.111893 506605.65625 175.147934 566379.3125 177.127182 716296.1875 187.147644 260579.953125 189.127151 398344.34375 189.162918 203552.703125 191.142654 168372.1875 199.148056 253241.625 201.163712 584146.5 203.142029 144925.609375 211.148407 495383.3125 213.1633 237353.671875 215.178711 325864.25 225.164398 201560.8125 229.158829 326481.5 239.179657 353994.6875 243.174347 201918.03125 243.209763 237567.46875 257.190002 328107.0625 321.258392 465092.15625 339.268188 480006.25 414.301727 180962.640625 523.361023 330027.5 525.378174 554583.1875 541.374023 4268751.0 541.456909 179231.9375 543.387024 591966.75 569.368408 943127.25 587.186218 425941.6875 587.379517 65113536.0 587.52832 260639.546875 587.574158 515974.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016358046 PEPMASS=609.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=LEFQZERUFBPCHD-KASKPXDMSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358046 SCANS=618 51.19939 2431.987793 64.219971 2513.613525 67.702789 7077.55957 67.706734 55644.84375 67.714012 3519.595215 70.065849 6870.67334 71.492882 2879.15332 74.201141 2713.14502 89.576591 2630.741943 92.548073 7560.000977 92.554657 10886.479492 114.102913 7321.333008 115.105766 3718.930908 116.070557 5219.154785 117.042343 6515.591797 120.065567 3967.04834 130.0979 3695.852051 132.053329 9296.723633 133.037201 34191.867188 134.068268 5030.67627 158.092972 5211.07959 178.058411 74665.289062 224.074341 3444.046387 320.087616 3418.76709 342.099487 3305.862549 448.95224 3654.692627 449.157501 3884.864746 454.290131 6361.29541 471.317627 23720.892578 483.318146 9002.254883 516.305786 4472.188965 534.330139 22950.478516 547.355652 4924.38623 550.377747 3628.235596 563.354248 16945.601562 565.369995 12415.771484 591.341919 11136.44043 609.359741 968962.5 610.361938 6989.408691 END IONS BEGIN IONS TITLE=CCMSLIB00016358047 PEPMASS=609.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H50N4O6/c1-18(4-7-27(38)34-16-28(39)40)22-5-6-23-29-24(9-11-32(22,23)3)31(2)10-8-20(12-19(31)13-26(29)37)36-25(30(41)42)14-21-15-33-17-35-21/h15,17-20,22-26,29,36-37H,4-14,16H2,1-3H3,(H,33,35)(H,34,38)(H,39,40)(H,41,42)/t18-,19+,20?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=LEFQZERUFBPCHD-KASKPXDMSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358047 SCANS=619 52.36858 3336.380127 58.315079 2646.547363 59.67392 2656.480957 67.702881 8213.254883 67.706734 59786.503906 74.173286 2834.744629 92.548737 14058.164062 92.555229 11014.981445 101.497047 3092.181396 116.070518 5796.258301 121.101677 3144.707031 133.037201 25517.705078 147.173706 3293.347656 152.337326 4934.374023 161.031601 3276.537598 178.058472 131882.140625 255.681671 3143.762695 282.12207 3353.189941 362.481567 3357.737549 434.578033 3321.813477 453.307159 11482.571289 454.293457 18027.873047 471.319031 64743.628906 472.32959 3517.235107 483.319733 12453.928711 488.32431 4915.224121 488.95224 3928.274658 489.356628 3811.93042 490.341278 7346.947754 533.097534 3648.438965 534.331299 27332.648438 545.344299 6197.166504 547.359314 17613.876953 563.349731 15166.394531 565.370422 9951.518555 587.381287 5643.041504 591.346924 32573.761719 609.361145 1109317.25 610.36676 8494.03418 630.80011 4434.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016358048 PEPMASS=549.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O5S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23-10-13-38-28(23)37/h17-24,27,32-33H,4-16H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1 INCHIAUX=FBIWIKCITASFLF-WMSGVQFFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358048 SCANS=620 50.49884 93661.078125 55.055141 151938.3125 56.05019 183406.515625 57.063641 94769.007812 59.032768 183326.453125 59.035969 1794771.5 61.03717 1223418.625 63.451859 90324.648438 67.055099 189279.578125 75.561043 102321.640625 76.039978 2796490.25 81.070511 854063.25 83.086082 125717.726562 85.065247 401569.40625 85.359161 91844.953125 90.03772 1694393.0 91.054848 149700.875 92.548523 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173.132385 1037446.4375 175.111542 1045656.5 175.136078 95219.453125 175.147934 6104590.5 175.163361 245130.59375 177.111389 118160.390625 177.115295 87970.382812 177.127258 4584755.0 177.143127 148492.296875 177.16217 222424.421875 183.117386 188280.75 184.097748 200887.1875 185.132263 1035303.5625 186.11232 224947.421875 187.14798 1276489.25 189.127396 1525512.625 189.143402 141254.359375 189.146698 150856.578125 189.163239 1601705.75 191.143173 1348879.0 197.13179 366058.75 198.113342 306338.0625 199.147934 777511.5625 201.163574 5199248.0 203.14296 665159.0625 203.17865 600506.125 205.159454 243950.109375 210.113052 196391.625 211.147827 1353685.375 212.12825 673508.125 213.1633 876155.25 215.145233 151881.65625 215.179123 3133745.0 217.158691 913313.875 217.195297 306760.8125 224.127823 516140.46875 225.163345 880747.6875 226.143326 505714.96875 227.179001 797978.9375 229.158936 1008156.75 229.19458 892929.8125 231.174088 767063.6875 233.189285 149325.734375 237.161148 142500.640625 238.143326 1835495.5 239.17894 1122431.375 240.159775 489539.0625 241.195389 631968.5 243.174286 909648.5625 243.210571 1074072.875 245.190262 253830.0 249.464661 122943.101562 250.142654 511596.4375 251.180328 212931.90625 252.158981 1829722.75 253.194687 289629.34375 255.211533 178183.625 257.189362 1265836.0 264.158875 1173397.625 265.195312 468503.96875 266.174286 868215.125 271.204315 148039.953125 278.17453 378880.78125 279.211182 291332.9375 280.191345 156943.515625 292.190826 638044.0 295.241638 310059.0 297.224091 199137.15625 297.257355 586496.6875 304.190399 720671.625 306.204895 501423.90625 311.236053 146951.90625 311.270966 254137.5625 318.206879 431862.71875 319.24411 152421.265625 320.221985 154320.375 321.226685 97308.828125 321.257202 4651260.0 321.295685 179077.34375 332.221008 931245.0625 337.254883 160412.390625 339.267853 7223832.0 359.48468 126027.1875 396.28891 186453.40625 414.299866 11371320.0 456.291748 164753.296875 469.343109 234565.65625 503.328583 888854.6875 521.338745 194704.640625 531.159424 203012.828125 531.324707 32726120.0 549.334717 24343190.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358049 PEPMASS=549.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N2O5S/c1-17(4-7-25(34)31-16-26(35)36)20-5-6-21-27-22(9-12-30(20,21)3)29(2)11-8-19(14-18(29)15-24(27)33)32-23-10-13-38-28(23)37/h17-24,27,32-33H,4-16H2,1-3H3,(H,31,34)(H,35,36)/t17-,18+,19?,20-,21+,22+,23+,24-,27+,29+,30-/m1/s1 INCHIAUX=FBIWIKCITASFLF-WMSGVQFFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358049 SCANS=621 55.029812 35878.894531 55.05492 75939.09375 55.05759 35230.625 58.908279 40148.492188 59.04179 47619.945312 59.61668 48404.984375 61.039879 77195.75 61.04319 639042.1875 67.054832 49049.605469 72.08152 1341278.0 72.085648 54426.386719 76.040077 701437.5 79.054802 78771.789062 81.070419 283684.6875 83.086143 89335.671875 85.065369 55120.429688 92.553093 310354.21875 93.070374 188688.234375 95.085953 349260.65625 105.07045 169983.515625 107.08577 474556.0625 109.101349 207209.96875 111.080597 54631.046875 111.887177 42538.269531 112.076187 52669.601562 116.070709 91589.65625 118.032417 122330.632812 118.077698 115480.851562 118.079857 93530.335938 118.086433 5251329.5 119.08609 161187.046875 121.101349 436192.375 123.116768 92904.945312 125.096321 103499.0625 125.947083 42622.679688 129.102417 149188.875 131.085602 94389.921875 133.101105 466483.34375 135.11673 650785.0625 137.096054 105578.0625 137.34465 51457.796875 143.085892 50025.300781 145.100937 322873.25 147.116623 892253.5 147.738861 46597.402344 149.005646 47081.464844 149.096024 127829.671875 149.132523 1207419.375 151.111954 114911.796875 156.064972 234813.328125 157.100021 88735.851562 158.0811 1532737.125 159.116852 430208.9375 161.132339 1094153.0 163.111496 645407.5625 163.148056 519538.3125 165.127228 121739.15625 169.101486 50914.535156 171.116837 154711.78125 172.096542 135844.640625 173.132843 293467.65625 175.110855 401880.34375 175.148026 1427217.25 177.127258 977145.375 177.141174 73213.789062 177.163483 79788.390625 183.11673 63144.773438 184.096878 76004.914062 185.132614 381150.65625 186.112823 64406.195312 187.148041 348825.5625 189.127274 428946.59375 189.163589 498977.78125 191.142715 322464.5 197.133011 116842.523438 198.112213 90954.429688 199.148193 226314.703125 201.163544 1483708.125 203.143265 182542.03125 203.179123 229069.875 205.159393 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304.191284 190913.65625 306.206421 140521.296875 308.221619 76198.921875 311.239441 61643.679688 311.273834 81307.601562 318.206848 107946.25 320.22229 78369.742188 321.222412 31970.330078 321.25705 1401366.0 332.221252 227052.5625 334.991669 45956.414062 339.267883 1911592.5 396.288544 62024.4375 414.254486 51780.671875 414.299835 4136872.25 466.310913 45855.515625 503.389038 61430.808594 531.323059 120189.703125 531.385376 733478.4375 549.390442 12199394.0 549.478577 99715.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016358050 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1 INCHIAUX=ACASRDLLADJDHF-FRXMEXBFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358050 SCANS=622 56.030041 7376.894043 61.198551 7558.352051 62.04406 8325.345703 62.506111 7485.415039 62.59692 21568.388672 62.60043 74625.9375 64.091911 7890.123535 69.070633 9298.398438 69.95475 7606.02832 70.980827 7988.198242 76.04007 58584.875 78.141953 8140.666504 81.070282 26414.697266 86.097031 232610.796875 92.554047 52196.480469 93.070137 15496.300781 95.085983 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8248.329102 181.122833 3307.230713 187.148254 4050.251709 188.165115 8077.713867 189.12323 24062.675781 189.139008 2794.885742 189.166412 9313.588867 195.13855 4299.132324 195.193756 3755.994385 202.168686 3246.907227 211.149078 5287.430664 215.180862 4345.637695 218.082916 4054.61499 219.085632 4511.335449 227.181976 4592.681641 229.160507 3347.828613 231.813736 3024.018311 244.213257 3347.324951 277.215485 4270.15918 278.220093 5016.07373 321.256256 15222.735352 335.240784 5108.246094 339.267639 29889.175781 353.253723 6181.441895 357.279938 6009.375977 358.283325 10398.543945 368.29715 7229.035645 394.302734 3438.134277 396.290192 55363.78125 396.341064 4847.094238 414.300842 31787.128906 414.371216 39053.363281 433.318542 9478.365234 527.388245 11182.489258 545.444214 38122.75 557.615845 3605.226318 563.447571 103556.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016358052 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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199.14798 21635.402344 201.163254 141425.9375 203.142334 25939.251953 203.179657 25299.908203 211.14827 48496.945312 212.128036 12344.633789 213.162979 31266.636719 215.179016 88615.796875 217.15773 19069.841797 217.194839 21138.410156 225.163605 27995.283203 227.179428 37802.273438 229.158768 32704.332031 229.19545 25897.220703 231.174118 19652.308594 238.142456 48928.765625 239.179901 48078.667969 240.159302 14159.15918 241.195297 16716.279297 243.174393 22106.251953 243.20961 24533.339844 245.189835 13732.640625 250.145447 18312.234375 252.159332 58147.386719 257.190552 50779.589844 264.159058 38648.140625 266.17514 24568.197266 292.190948 17057.431641 297.255096 16003.72168 304.190582 19989.832031 306.207703 18290.537109 320.220245 15216.477539 321.256744 155926.140625 332.2211 29571.804688 339.2677 215695.890625 414.30014 332056.5625 488.542603 11523.412109 496.833252 10981.069336 501.210449 10752.530273 520.53772 12929.245117 527.326782 17048.146484 545.324646 82808.195312 545.397156 64179.15625 563.413452 1318305.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358053 PEPMASS=563.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1 INCHIAUX=ACASRDLLADJDHF-FRXMEXBFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358053 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243.21048 31047.830078 245.164261 4356.18457 245.190033 15712.048828 250.142715 5529.84668 250.214661 4477.533203 251.178345 10997.304688 252.159668 15317.073242 253.19458 8072.590332 254.177032 5240.182617 254.20192 10150.249023 255.211258 12565.588867 257.188904 55614.03125 258.417664 6276.868164 265.19516 22723.466797 266.17514 7407.142578 268.190857 9094.085938 271.204559 9244.40918 279.211609 16800.169922 280.190735 9162.243164 281.226166 7802.855469 282.20578 10701.333008 283.203644 10274.359375 294.20639 44984.441406 295.24231 13076.165039 296.222321 17237.634766 297.223572 11961.842773 297.257629 33191.605469 306.205566 7200.125 308.222351 44415.621094 311.238617 7329.299805 311.273743 16076.054688 320.222443 16806.884766 321.228455 4396.816895 321.257233 267814.21875 321.296051 9541.083984 322.238159 16357.339844 332.220764 6216.529785 333.259277 4970.677734 334.234741 7013.061035 336.253418 7997.491211 339.267792 369847.96875 340.269623 6934.455078 348.252594 12755.257812 349.251312 6792.215332 359.236847 10254.114258 360.25351 9135.198242 368.292725 26193.267578 374.267548 6544.665039 377.247345 20781.089844 388.283234 12378.586914 395.252411 5835.234863 396.288757 52276.289062 408.294006 11179.730469 414.29953 65543.96875 424.284637 13203.597656 426.371857 53253.511719 434.269012 28450.417969 444.381439 23580.783203 452.280884 63217.910156 452.344116 11236.139648 470.303497 12303.583984 470.362152 401113.96875 470.431885 5665.189453 499.389862 23640.273438 527.309814 42820.558594 545.394531 1168514.125 546.398376 6689.727539 563.40564 1049497.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358054 PEPMASS=563.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C32H54N2O6/c1-6-18(2)29(30(39)40)34-21-11-13-31(4)20(15-21)16-25(35)28-23-9-8-22(32(23,5)14-12-24(28)31)19(3)7-10-26(36)33-17-27(37)38/h18-25,28-29,34-35H,6-17H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20-,21?,22+,23-,24-,25+,28-,29-,31-,32+/m0/s1 INCHIAUX=ACASRDLLADJDHF-FRXMEXBFSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358054 SCANS=626 57.45816 2539.531982 60.590641 3249.208984 60.59903 7110.403809 62.594372 10623.178711 62.60043 25307.720703 67.054916 3101.027588 71.217323 2645.744141 76.039978 72427.929688 81.070259 12882.52832 83.086082 4711.089355 85.065163 6063.859863 86.097183 17427.751953 88.113022 3262.725586 90.037453 7333.568848 92.550911 21568.199219 93.070137 10352.488281 95.085823 11632.166016 98.241547 2849.338379 104.070488 9664.939453 105.069862 7583.208984 107.08596 16161.324219 109.101311 14300.947266 114.054832 3609.313721 119.085701 16881.033203 121.101257 28157.935547 123.079979 3803.695068 123.117027 4204.408691 125.096169 7931.771973 131.085434 11537.410156 132.047668 8680.617188 132.101837 139129.5625 133.101257 29054.613281 135.116867 32043.078125 137.095749 6917.534668 143.085327 6126.954102 145.101181 20176.451172 147.116898 33571.125 149.095413 5700.432617 149.132355 38001.773438 150.058105 25436.599609 151.112061 6319.27832 156.06488 10651.641602 157.101089 8125.880371 158.068893 6020.955566 158.081055 62889.207031 159.084122 3381.491455 159.116592 33151.613281 161.132385 50304.914062 163.11145 30325.5625 163.148453 18956.630859 171.116409 9995.137695 172.096069 3777.848877 173.132324 21999.341797 175.111603 16062.672852 175.147781 54225.386719 177.127304 59041.964844 177.142929 4516.556152 183.116013 7620.846191 184.098083 5891.598145 185.132965 18579.052734 186.112503 6109.223145 187.147888 16042.143555 188.070557 7365.958496 189.128189 24301.605469 189.163635 19789.25 191.1427 13075.231445 197.132645 11542.103516 198.112213 4503.839355 199.14769 17206.550781 201.163574 70894.828125 203.142975 11484.436523 203.179108 9576.291016 205.157639 4884.327637 209.131012 4886.125488 211.148224 23179.34375 212.128159 7926.431641 213.163849 18670.070312 214.143997 8314.351562 215.143509 7080.384277 215.179382 31197.261719 217.158218 12775.782227 217.19426 5044.617676 221.131821 4484.776367 225.164062 18641.625 227.143311 5176.239746 227.178009 11226.019531 228.181259 5273.118164 229.158951 16366.563477 229.194229 14704.55957 231.174454 10062.799805 238.143997 17164.341797 239.178543 18600.767578 241.195694 7282.995117 243.173859 10463.117188 243.21019 9428.766602 249.164032 3645.904297 250.143463 6556.746582 252.158905 15194.633789 253.158157 4593.438477 257.188202 17270.535156 264.158752 12373.764648 265.191162 4525.585449 266.176331 3723.153809 278.176178 4387.564453 292.189911 8573.366211 295.240601 4997.297852 297.221863 5048.101074 297.257904 8625.083008 303.209564 6103.007812 304.18808 6625.675293 311.235504 6747.023438 311.27063 3951.505127 321.21994 19719.322266 321.257355 52493.214844 322.474243 3990.723633 331.238586 5264.378418 332.221313 5158.231445 339.230438 8722.319336 339.267609 75167.976562 349.211609 4099.980957 349.251709 17253.775391 359.235352 7122.645996 377.243713 16326.958008 396.290222 8037.593262 406.272095 4743.757324 412.356689 6183.814941 414.299927 67234.179688 424.284546 39668.074219 426.372375 6892.846191 434.265625 11535.014648 440.319641 8244.583984 441.281189 5727.991699 442.292145 21820.705078 444.384125 9489.533203 452.2771 49700.21875 469.274811 7540.412598 470.284821 45448.144531 470.361176 50494.335938 488.302704 17034.314453 488.367676 4493.00293 499.313354 6207.405273 509.300598 4243.580078 517.322327 6259.891602 517.39325 3787.675781 524.352173 3857.564697 527.309143 32030.046875 528.305908 6351.259766 545.313843 66649.0 545.393188 160108.390625 563.336731 100867.804688 563.415222 376052.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016358055 PEPMASS=578.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(7-10-27(37)34-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)35-25(30(40)41)6-4-5-15-33/h19-26,29,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=IFOFKWFZEXWKAY-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358055 SCANS=627 59.878349 2896.766602 62.263302 2738.770996 64.264328 22712.806641 64.268272 47220.480469 65.637871 2767.338135 70.065781 5886.577637 76.040047 16422.759766 81.070374 7134.918945 83.086143 4790.596191 84.044777 10497.592773 84.076469 3258.470215 84.081413 59415.039062 92.548889 9075.19043 92.555 4684.882324 93.070251 4383.507812 95.085823 11341.21582 97.271606 3001.966797 101.07103 8434.209961 105.070038 7174.530273 107.08564 11301.621094 109.101257 9035.824219 116.070801 8306.123047 119.085403 11607.048828 121.101257 15860.064453 125.096207 3940.598389 129.102142 16765.058594 130.040344 6806.758301 130.049927 127577.382812 130.086227 222072.59375 130.100784 4699.053223 131.085312 3634.647949 133.101639 19067.621094 135.116882 27493.283203 145.100739 11119.520508 147.065048 7614.910645 147.076263 110486.59375 147.094986 3823.346924 147.112595 200121.484375 148.060837 5067.758301 149.132111 30481.828125 156.064987 7967.099609 156.076813 8221.106445 157.100311 3562.392578 158.08107 43946.464844 159.116791 19812.314453 161.132446 31255.117188 163.111618 22317.339844 163.147537 17905.582031 168.222443 3335.5 171.117477 4728.85791 172.097061 4252.731934 173.132385 14236.744141 173.571243 3717.471191 175.111374 12406.308594 175.147659 32062.896484 177.127335 41813.8125 177.163528 3633.270508 184.096436 5227.66748 185.132156 10301.022461 187.148148 11053.678711 189.127472 11951.012695 189.163712 13987.673828 191.142715 13815.90918 197.13269 4832.532227 198.112167 5888.659668 199.148087 7904.603027 199.189133 3995.857666 201.163803 27289.482422 203.142578 11173.010742 203.177948 8624.435547 209.131943 3338.507812 211.147751 9278.793945 213.163269 10910.442383 215.144836 4418.277344 215.179596 20374.457031 217.158386 5340.385742 224.129883 3893.439453 225.163422 5826.253418 226.143997 3876.868652 227.178726 8489.919922 229.158646 12497.71875 229.194046 4130.249512 231.174164 8294.833984 238.143478 11237.073242 239.178482 12033.887695 241.195572 3531.96582 243.173874 8119.931641 243.209976 9220.213867 250.143112 3732.707031 252.159378 10206.084961 257.189758 7819.200684 264.15979 7636.257324 265.195374 4812.833984 266.174164 6577.960938 278.174896 4758.771484 297.256897 5907.685547 304.190125 4761.955078 321.258301 28127.859375 332.220978 6013.469727 339.267151 37471.582031 414.299591 35168.933594 446.199677 3971.515869 449.337067 5100.686523 533.399414 4344.047852 560.397156 52582.578125 561.392029 19985.132812 578.419495 810710.125 578.603638 7307.655762 578.875427 6863.855469 579.363342 15874.327148 END IONS BEGIN IONS TITLE=CCMSLIB00016358056 PEPMASS=578.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(7-10-27(37)34-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)35-25(30(40)41)6-4-5-15-33/h19-26,29,35-36H,4-18,33H2,1-3H3,(H,34,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=IFOFKWFZEXWKAY-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358056 SCANS=628 56.306782 11920.419922 62.266861 26542.136719 64.264603 32872.785156 64.268318 278197.59375 71.658707 15127.963867 72.75518 11398.618164 76.0401 93815.179688 76.105888 11650.651367 81.070389 33619.335938 81.287453 11674.55957 83.086212 13427.936523 84.081337 624950.4375 85.065407 15043.089844 89.060013 13862.073242 92.551483 93185.65625 93.070389 21833.322266 95.085762 49271.066406 96.959732 12865.30957 105.069794 16365.710938 107.085823 38388.921875 109.101501 46331.0 109.536552 11760.53418 112.112358 21388.828125 116.070534 19817.320312 119.085587 47055.898438 121.101128 83227.539062 128.070435 14239.072266 129.102203 132032.40625 130.086212 1370155.375 131.084991 16384.234375 133.101608 68827.15625 135.116776 94949.304688 135.545273 14764.139648 137.095993 17294.916016 144.600998 21822.310547 145.101135 34059.378906 147.100433 28943.888672 147.112595 998354.25 149.096176 13457.175781 149.132523 133221.140625 149.205795 13965.398438 156.065414 33758.476562 158.081009 154120.53125 159.116348 78035.328125 161.132309 162195.453125 163.111923 92282.679688 163.148178 76696.304688 173.13269 46240.8125 175.111465 58998.933594 175.147858 105545.148438 177.127319 113045.804688 183.116013 18346.667969 184.097015 14603.879883 185.13147 44889.96875 187.147873 49507.328125 189.126724 58903.570312 189.162781 30103.064453 191.142822 40663.816406 197.132721 15901.375977 198.112 16904.300781 199.148499 45132.25 201.163651 133384.265625 203.142532 33231.679688 203.179184 15290.332031 211.147675 71899.992188 213.164078 43346.234375 215.143402 23333.126953 215.179276 72431.023438 217.157913 26364.833984 225.163376 38663.8125 227.179459 25449.203125 229.158691 55692.316406 229.194656 38817.988281 231.173477 28908.941406 238.144135 24307.53125 239.179367 45436.863281 243.174072 26013.771484 243.21022 33572.382812 250.144348 28214.427734 252.159256 28161.767578 253.193115 15213.917969 257.189972 34218.417969 264.158325 33814.382812 297.255432 29502.822266 304.190613 26540.28125 321.256989 102305.59375 332.220551 20920.083984 339.268036 117718.445312 414.297333 72173.710938 431.326721 19516.441406 501.580688 14101.975586 515.388184 29380.417969 533.392578 23203.585938 543.376221 35689.316406 560.40564 529915.0 560.48114 9761.804688 561.387146 63199.945312 578.414917 5005650.5 579.418152 17839.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016358057 PEPMASS=578.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(7-10-27(37)35-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)34-15-5-4-6-25(33)30(40)41/h19-26,29,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=RESDTJPHXFMHPS-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358057 SCANS=629 59.878349 2896.766602 62.263302 2738.770996 64.264328 22712.806641 64.268272 47220.480469 65.637871 2767.338135 70.065781 5886.577637 76.040047 16422.759766 81.070374 7134.918945 83.086143 4790.596191 84.044777 10497.592773 84.076469 3258.470215 84.081413 59415.039062 92.548889 9075.19043 92.555 4684.882324 93.070251 4383.507812 95.085823 11341.21582 97.271606 3001.966797 101.07103 8434.209961 105.070038 7174.530273 107.08564 11301.621094 109.101257 9035.824219 116.070801 8306.123047 119.085403 11607.048828 121.101257 15860.064453 125.096207 3940.598389 129.102142 16765.058594 130.040344 6806.758301 130.049927 127577.382812 130.086227 222072.59375 130.100784 4699.053223 131.085312 3634.647949 133.101639 19067.621094 135.116882 27493.283203 145.100739 11119.520508 147.065048 7614.910645 147.076263 110486.59375 147.094986 3823.346924 147.112595 200121.484375 148.060837 5067.758301 149.132111 30481.828125 156.064987 7967.099609 156.076813 8221.106445 157.100311 3562.392578 158.08107 43946.464844 159.116791 19812.314453 161.132446 31255.117188 163.111618 22317.339844 163.147537 17905.582031 168.222443 3335.5 171.117477 4728.85791 172.097061 4252.731934 173.132385 14236.744141 173.571243 3717.471191 175.111374 12406.308594 175.147659 32062.896484 177.127335 41813.8125 177.163528 3633.270508 184.096436 5227.66748 185.132156 10301.022461 187.148148 11053.678711 189.127472 11951.012695 189.163712 13987.673828 191.142715 13815.90918 197.13269 4832.532227 198.112167 5888.659668 199.148087 7904.603027 199.189133 3995.857666 201.163803 27289.482422 203.142578 11173.010742 203.177948 8624.435547 209.131943 3338.507812 211.147751 9278.793945 213.163269 10910.442383 215.144836 4418.277344 215.179596 20374.457031 217.158386 5340.385742 224.129883 3893.439453 225.163422 5826.253418 226.143997 3876.868652 227.178726 8489.919922 229.158646 12497.71875 229.194046 4130.249512 231.174164 8294.833984 238.143478 11237.073242 239.178482 12033.887695 241.195572 3531.96582 243.173874 8119.931641 243.209976 9220.213867 250.143112 3732.707031 252.159378 10206.084961 257.189758 7819.200684 264.15979 7636.257324 265.195374 4812.833984 266.174164 6577.960938 278.174896 4758.771484 297.256897 5907.685547 304.190125 4761.955078 321.258301 28127.859375 332.220978 6013.469727 339.267151 37471.582031 414.299591 35168.933594 446.199677 3971.515869 449.337067 5100.686523 533.399414 4344.047852 560.397156 52582.578125 561.392029 19985.132812 578.419495 810710.125 578.603638 7307.655762 578.875427 6863.855469 579.363342 15874.327148 END IONS BEGIN IONS TITLE=CCMSLIB00016358058 PEPMASS=578.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3O6/c1-19(7-10-27(37)35-18-28(38)39)22-8-9-23-29-24(12-14-32(22,23)3)31(2)13-11-21(16-20(31)17-26(29)36)34-15-5-4-6-25(33)30(40)41/h19-26,29,34,36H,4-18,33H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t19-,20+,21?,22-,23+,24+,25?,26-,29+,31+,32-/m1/s1 INCHIAUX=RESDTJPHXFMHPS-JBBBHENGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358058 SCANS=630 56.306782 11920.419922 62.266861 26542.136719 64.264603 32872.785156 64.268318 278197.59375 71.658707 15127.963867 72.75518 11398.618164 76.0401 93815.179688 76.105888 11650.651367 81.070389 33619.335938 81.287453 11674.55957 83.086212 13427.936523 84.081337 624950.4375 85.065407 15043.089844 89.060013 13862.073242 92.551483 93185.65625 93.070389 21833.322266 95.085762 49271.066406 96.959732 12865.30957 105.069794 16365.710938 107.085823 38388.921875 109.101501 46331.0 109.536552 11760.53418 112.112358 21388.828125 116.070534 19817.320312 119.085587 47055.898438 121.101128 83227.539062 128.070435 14239.072266 129.102203 132032.40625 130.086212 1370155.375 131.084991 16384.234375 133.101608 68827.15625 135.116776 94949.304688 135.545273 14764.139648 137.095993 17294.916016 144.600998 21822.310547 145.101135 34059.378906 147.100433 28943.888672 147.112595 998354.25 149.096176 13457.175781 149.132523 133221.140625 149.205795 13965.398438 156.065414 33758.476562 158.081009 154120.53125 159.116348 78035.328125 161.132309 162195.453125 163.111923 92282.679688 163.148178 76696.304688 173.13269 46240.8125 175.111465 58998.933594 175.147858 105545.148438 177.127319 113045.804688 183.116013 18346.667969 184.097015 14603.879883 185.13147 44889.96875 187.147873 49507.328125 189.126724 58903.570312 189.162781 30103.064453 191.142822 40663.816406 197.132721 15901.375977 198.112 16904.300781 199.148499 45132.25 201.163651 133384.265625 203.142532 33231.679688 203.179184 15290.332031 211.147675 71899.992188 213.164078 43346.234375 215.143402 23333.126953 215.179276 72431.023438 217.157913 26364.833984 225.163376 38663.8125 227.179459 25449.203125 229.158691 55692.316406 229.194656 38817.988281 231.173477 28908.941406 238.144135 24307.53125 239.179367 45436.863281 243.174072 26013.771484 243.21022 33572.382812 250.144348 28214.427734 252.159256 28161.767578 253.193115 15213.917969 257.189972 34218.417969 264.158325 33814.382812 297.255432 29502.822266 304.190613 26540.28125 321.256989 102305.59375 332.220551 20920.083984 339.268036 117718.445312 414.297333 72173.710938 431.326721 19516.441406 501.580688 14101.975586 515.388184 29380.417969 533.392578 23203.585938 543.376221 35689.316406 560.40564 529915.0 560.48114 9761.804688 561.387146 63199.945312 578.414917 5005650.5 579.418152 17839.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016358059 PEPMASS=581.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O6S/c1-18(5-8-26(35)32-17-27(36)37)21-6-7-22-28-23(10-13-31(21,22)3)30(2)12-9-20(15-19(30)16-25(28)34)33-24(29(38)39)11-14-40-4/h18-25,28,33-34H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=FTOVMLMCLNHVRG-FLIYXYSBSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358059 SCANS=631 53.939301 390220.78125 55.062641 404148.375 62.099781 443073.4375 62.594479 1709597.25 64.591957 928684.5625 64.595619 7142708.0 76.039948 4875125.5 81.070396 1825224.375 83.086121 620455.5 85.065041 625652.5625 90.03772 12300377.0 92.552094 3354376.75 93.070213 1426212.375 95.086052 3219269.25 98.329971 621352.5 100.021797 3610458.75 105.070038 1121195.25 107.085632 3150787.0 109.10154 1629852.5 109.543282 515304.5625 118.032333 11401253.0 119.085907 2812740.25 121.101486 3529894.5 123.117073 538815.375 125.095802 625447.125 131.08551 1102739.625 132.047791 15545111.0 133.03157 598596.9375 133.100922 4076584.75 135.080795 594022.9375 135.11673 5692971.5 145.100861 2477153.0 147.116776 5864499.5 149.096375 955756.5 149.13237 7381921.5 150.058212 66358756.0 151.112137 822634.4375 156.065308 1773119.0 157.100571 522546.59375 158.08107 8105592.5 159.116806 3974953.75 161.097336 600270.375 161.132263 6769941.0 163.099136 825154.3125 163.111374 4772061.5 163.147949 4073947.5 171.11644 642415.9375 173.132874 2029941.125 175.111862 2218645.0 175.147766 10208320.0 177.127335 9944707.0 177.162567 949794.0625 183.116379 834301.6875 185.132751 2206933.5 187.148743 1779746.5 189.127213 3407338.5 189.163712 1989400.125 191.143173 2342233.25 199.147644 1987577.5 201.163422 8535327.0 203.142593 1114056.5 203.179733 983434.75 211.14801 2847403.5 212.128372 1379850.5 213.163452 1221166.25 215.17894 4174661.5 217.158447 1407247.25 225.163864 1453629.0 227.179474 759810.0625 229.158813 2418579.0 229.195541 1255067.75 231.174011 1141956.25 238.143356 2207438.75 239.179214 2452171.75 241.193817 1022510.75 243.173737 1353164.875 243.211563 1144239.25 245.191162 609919.625 250.142685 794891.625 252.159576 3108143.0 257.189545 1886274.5 264.159851 1623557.25 266.175842 825276.9375 278.175079 651440.625 297.258331 1220917.875 304.187317 951681.75 306.207825 584908.6875 311.275604 762705.9375 320.64856 575504.25 321.256042 5038095.0 332.22049 636696.0 339.26767 8567654.0 414.300171 5407433.5 563.350525 33542312.0 581.361206 130869400.0 582.365967 986013.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016358060 PEPMASS=581.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O6S/c1-18(5-8-26(35)32-17-27(36)37)21-6-7-22-28-23(10-13-31(21,22)3)30(2)12-9-20(15-19(30)16-25(28)34)33-24(29(38)39)11-14-40-4/h18-25,28,33-34H,5-17H2,1-4H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24+,25-,28+,30+,31-/m1/s1 INCHIAUX=FTOVMLMCLNHVRG-FLIYXYSBSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358060 SCANS=632 50.765942 129351.109375 54.379021 132225.640625 64.595581 1604591.625 76.040024 1622483.375 79.055191 183831.46875 81.070381 510831.03125 90.037758 3738022.25 92.552994 1009933.8125 93.070328 255976.09375 95.086067 834788.125 98.262932 149150.90625 100.021957 1198774.5 104.052788 472003.625 105.070129 582181.6875 107.08548 1221163.5 108.131027 158142.765625 109.101418 517332.71875 112.07621 139049.28125 115.368187 148481.484375 118.032341 2767529.5 119.085663 712375.0625 121.101387 1349509.875 123.11731 200991.890625 131.085876 175085.984375 132.037628 305079.6875 132.047623 4275735.5 132.057251 318764.09375 132.080597 252589.921875 133.031754 974761.5625 133.101303 1271700.0 135.116745 1503247.625 137.095795 196579.09375 145.101074 683872.375 147.116638 2046758.125 149.095947 248570.953125 149.132339 2747788.5 150.058228 23864366.0 151.11145 253482.9375 156.065292 428574.125 157.10083 156989.625 158.081039 3464758.0 159.116699 1099455.25 161.132248 1974994.25 163.111862 1359022.625 163.148102 1091728.875 171.117065 311477.96875 172.096695 265502.46875 173.132156 592762.375 175.111862 640625.625 175.14798 3013915.0 177.127243 2401844.75 177.163498 210774.546875 183.117157 172806.03125 185.132507 613396.375 186.111206 229186.125 187.147964 844676.1875 189.127701 867814.3125 189.163391 1069167.0 191.143219 565080.8125 197.132599 314719.375 198.112808 255130.046875 199.14827 632919.0 201.163528 2767116.75 203.142944 663462.0 203.179398 472557.28125 205.157333 203294.59375 211.147903 834669.3125 212.128647 244854.03125 213.163193 704452.5 215.17894 1976313.125 217.15863 370780.65625 224.128525 325507.5625 225.163925 676687.1875 227.178619 337866.0 229.157349 805840.0625 229.194489 584507.25 230.769424 183275.25 231.174835 406127.6875 238.14267 1111194.875 239.17923 682992.0625 240.159698 404052.125 241.194992 441477.9375 242.628418 153140.625 243.173904 352126.75 243.210938 419366.6875 245.190613 241316.0625 250.143814 537823.6875 252.159088 985625.8125 257.189697 666345.5625 264.159271 687567.5 265.194519 304608.34375 266.174957 448758.65625 278.173798 237818.609375 292.191498 221160.578125 297.258026 405010.53125 304.190186 335253.65625 320.221588 277939.03125 321.25708 2711815.75 332.222717 236063.28125 339.26767 4010195.0 396.290131 223240.484375 414.30011 5851509.0 454.578308 186225.765625 462.657501 167349.625 478.305267 166192.46875 563.348022 1558723.75 581.361267 29717476.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358061 PEPMASS=564.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O6/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)34-24(29(39)40)5-4-14-32/h18-25,28,34-35H,4-17,32H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=NZIUAKAVCDSTOY-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358061 SCANS=633 60.705879 12693.371094 62.70359 12203.655273 62.707062 100662.804688 62.710991 74034.039062 64.540863 8205.464844 70.065857 82287.875 74.024223 14866.6875 76.039948 81055.234375 81.070137 20540.917969 83.085716 8506.853516 85.065483 10005.152344 85.695534 7891.623047 87.055801 183363.25 88.040039 21013.992188 92.553123 54682.121094 93.07032 19684.828125 95.085968 33741.234375 100.026711 7686.91748 105.070099 17836.689453 107.085716 41915.320312 109.101334 20724.263672 113.582993 7458.25 114.055687 11376.130859 115.086807 104777.40625 115.374382 8337.273438 116.034477 43878.132812 116.070824 312216.15625 119.085533 32127.875 121.101387 51180.65625 123.116814 9799.042969 125.095757 12096.947266 131.085251 11882.611328 133.060699 1200914.5 133.096558 125545.570312 135.116776 68358.34375 145.100967 39794.5 147.11676 87556.40625 149.095734 16561.726562 149.132111 97490.085938 151.111511 9262.213867 156.065506 30399.707031 157.100739 15433.452148 158.080933 145901.328125 159.116592 49105.960938 161.132126 107847.742188 163.111633 69737.414062 163.147949 61231.792969 169.271973 8619.787109 171.116364 14730.265625 172.095306 8417.09668 173.132019 32956.066406 175.110947 53830.257812 175.147964 115748.148438 177.127289 113442.96875 177.7789 8020.774902 179.857986 7857.671387 183.116058 11797.948242 185.131958 36257.964844 187.148361 44068.335938 189.12709 56571.726562 189.164001 36988.976562 191.142761 32179.837891 197.133224 15223.423828 198.11264 14743.71582 199.148468 23540.554688 201.163345 95836.734375 203.143448 21951.328125 203.17926 21930.738281 211.147476 57082.175781 213.162994 43051.066406 215.143875 16197.262695 215.179428 81723.109375 216.436279 8144.560059 217.15918 17790.585938 217.194138 13512.055664 224.128357 17745.605469 225.1633 31989.425781 227.179535 22185.888672 229.158859 48911.644531 229.195053 20558.898438 231.173859 13335.09668 237.165283 9638.232422 238.143051 48044.652344 239.179321 44603.683594 240.159195 10287.071289 241.194458 19286.861328 243.173874 16630.146484 243.210403 18848.050781 250.143433 13866.305664 252.159561 33207.226562 257.189789 30285.595703 264.159637 28072.878906 265.193604 14218.633789 266.174377 13455.101562 278.175781 17935.832031 281.224945 8679.991211 293.03363 8411.59668 295.242065 14236.136719 297.220947 10198.080078 297.256073 22338.744141 304.19165 19833.644531 306.205414 12655.416016 321.257294 112576.609375 332.225311 9380.673828 337.248657 9115.169922 339.267548 170244.640625 371.082092 7990.146484 412.285828 17611.691406 414.299377 134219.203125 431.329926 10405.902344 449.338226 11186.453125 453.451721 9167.37793 487.311188 39014.042969 489.330719 12620.426758 505.332306 21670.492188 546.347961 207248.125 547.373413 59229.941406 564.37146 1610643.875 565.349487 29386.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016358062 PEPMASS=564.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O6/c1-18(6-9-26(36)33-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)34-24(29(39)40)5-4-14-32/h18-25,28,34-35H,4-17,32H2,1-3H3,(H,33,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=NZIUAKAVCDSTOY-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358062 SCANS=634 52.076389 16988.449219 60.709641 45589.304688 60.81908 39243.117188 62.7075 64467.859375 62.711029 475419.625 64.784843 20055.431641 67.054932 19919.244141 70.062103 37096.503906 70.065826 715373.0625 70.37085 22108.433594 76.039833 85485.554688 81.070427 38327.085938 89.06041 94419.039062 92.550781 156852.828125 93.070168 38910.933594 95.086014 57974.367188 104.480133 17820.248047 107.085747 75622.53125 109.101517 74905.695312 115.086777 843403.625 116.070793 2285524.25 119.08532 56427.601562 121.101044 106401.507812 123.116959 27345.378906 125.096581 26772.224609 131.070404 22798.904297 133.085983 153933.765625 133.097305 381562.0625 135.11702 117378.945312 141.097076 49780.863281 145.100662 42108.730469 147.116791 178091.53125 149.132721 120474.65625 157.100418 25789.060547 158.081207 217971.234375 159.116287 95149.867188 161.132156 205907.96875 163.111664 128025.023438 163.148041 77944.453125 171.116776 25787.884766 173.132767 59227.042969 175.112015 70505.75 175.148041 138017.828125 177.11171 49041.292969 177.127472 163955.3125 177.163605 22174.822266 184.3535 19607.669922 185.132492 65410.386719 187.148102 50095.242188 189.127319 114330.171875 189.163605 60196.773438 191.143173 56949.066406 192.691742 22275.398438 197.133286 24553.705078 199.148026 63501.394531 201.163147 154488.109375 203.17868 31286.044922 211.148041 86795.1875 212.128311 35915.949219 212.147583 22523.505859 213.163788 32307.064453 215.179001 116866.34375 217.157806 40665.753906 225.163559 50256.859375 227.180206 25442.580078 229.158722 69171.390625 229.194534 35812.371094 231.173599 30596.3125 238.143234 80909.507812 239.178406 48895.46875 241.193253 22572.9375 243.173904 24599.787109 243.211044 49100.832031 252.158737 51909.171875 257.190063 75165.710938 264.159729 43119.140625 266.173523 29691.958984 297.257416 39725.382812 304.189178 48986.71875 321.257355 142987.171875 339.267822 241737.5 396.281769 21895.482422 414.299255 199138.390625 420.021088 23056.306641 431.326599 98627.234375 449.339539 40374.453125 501.367004 32510.011719 528.382874 43173.070312 529.361633 32554.535156 546.389404 861910.6875 547.373901 683205.8125 564.400024 8997196.0 564.580872 65346.296875 565.403503 41760.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016358063 PEPMASS=564.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O6/c1-18(6-9-26(36)34-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)33-14-4-5-24(32)29(39)40/h18-25,28,33,35H,4-17,32H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=QOLSATJNZISCJR-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358063 SCANS=635 60.705879 12693.371094 62.70359 12203.655273 62.707062 100662.804688 62.710991 74034.039062 64.540863 8205.464844 70.065857 82287.875 74.024223 14866.6875 76.039948 81055.234375 81.070137 20540.917969 83.085716 8506.853516 85.065483 10005.152344 85.695534 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8411.59668 295.242065 14236.136719 297.220947 10198.080078 297.256073 22338.744141 304.19165 19833.644531 306.205414 12655.416016 321.257294 112576.609375 332.225311 9380.673828 337.248657 9115.169922 339.267548 170244.640625 371.082092 7990.146484 412.285828 17611.691406 414.299377 134219.203125 431.329926 10405.902344 449.338226 11186.453125 453.451721 9167.37793 487.311188 39014.042969 489.330719 12620.426758 505.332306 21670.492188 546.347961 207248.125 547.373413 59229.941406 564.37146 1610643.875 565.349487 29386.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016358064 PEPMASS=564.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_3-oxo-glyco_DCA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53N3O6/c1-18(6-9-26(36)34-17-27(37)38)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)35)33-14-4-5-24(32)29(39)40/h18-25,28,33,35H,4-17,32H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=QOLSATJNZISCJR-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358064 SCANS=636 52.076389 16988.449219 60.709641 45589.304688 60.81908 39243.117188 62.7075 64467.859375 62.711029 475419.625 64.784843 20055.431641 67.054932 19919.244141 70.062103 37096.503906 70.065826 715373.0625 70.37085 22108.433594 76.039833 85485.554688 81.070427 38327.085938 89.06041 94419.039062 92.550781 156852.828125 93.070168 38910.933594 95.086014 57974.367188 104.480133 17820.248047 107.085747 75622.53125 109.101517 74905.695312 115.086777 843403.625 116.070793 2285524.25 119.08532 56427.601562 121.101044 106401.507812 123.116959 27345.378906 125.096581 26772.224609 131.070404 22798.904297 133.085983 153933.765625 133.097305 381562.0625 135.11702 117378.945312 141.097076 49780.863281 145.100662 42108.730469 147.116791 178091.53125 149.132721 120474.65625 157.100418 25789.060547 158.081207 217971.234375 159.116287 95149.867188 161.132156 205907.96875 163.111664 128025.023438 163.148041 77944.453125 171.116776 25787.884766 173.132767 59227.042969 175.112015 70505.75 175.148041 138017.828125 177.11171 49041.292969 177.127472 163955.3125 177.163605 22174.822266 184.3535 19607.669922 185.132492 65410.386719 187.148102 50095.242188 189.127319 114330.171875 189.163605 60196.773438 191.143173 56949.066406 192.691742 22275.398438 197.133286 24553.705078 199.148026 63501.394531 201.163147 154488.109375 203.17868 31286.044922 211.148041 86795.1875 212.128311 35915.949219 212.147583 22523.505859 213.163788 32307.064453 215.179001 116866.34375 217.157806 40665.753906 225.163559 50256.859375 227.180206 25442.580078 229.158722 69171.390625 229.194534 35812.371094 231.173599 30596.3125 238.143234 80909.507812 239.178406 48895.46875 241.193253 22572.9375 243.173904 24599.787109 243.211044 49100.832031 252.158737 51909.171875 257.190063 75165.710938 264.159729 43119.140625 266.173523 29691.958984 297.257416 39725.382812 304.189178 48986.71875 321.257355 142987.171875 339.267822 241737.5 396.281769 21895.482422 414.299255 199138.390625 420.021088 23056.306641 431.326599 98627.234375 449.339539 40374.453125 501.367004 32510.011719 528.382874 43173.070312 529.361633 32554.535156 546.389404 861910.6875 547.373901 683205.8125 564.400024 8997196.0 564.580872 65346.296875 565.403503 41760.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016358065 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=YKUOLKCFJOBRLX-OROVJOBGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358065 SCANS=637 64.374992 86627.953125 66.376404 1413178.625 67.054947 94630.039062 72.816933 96802.117188 76.036324 102214.335938 76.039993 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166908.75 257.188782 739674.6875 260.701355 101778.09375 264.159027 652071.3125 265.195312 203936.015625 266.175079 492525.6875 269.228516 121094.421875 271.205902 116339.84375 278.174805 205055.625 280.189636 147159.71875 292.18988 300257.25 295.240631 219921.375 297.25705 402743.75 304.190521 275603.3125 306.205627 227757.359375 308.221771 235497.25 311.271545 162211.140625 318.205658 182152.984375 320.221161 188017.515625 321.256927 2484456.75 332.221375 490609.3125 339.231232 110260.484375 339.2677 4045966.5 346.680695 106034.664062 396.289154 130366.0 414.299805 5801655.0 510.697266 101228.195312 579.379578 1639427.75 597.388977 25235404.0 598.393921 180890.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358066 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=YKUOLKCFJOBRLX-OROVJOBGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358066 SCANS=638 58.824821 12800.893555 64.375137 66189.234375 66.376411 265290.875 71.004623 12809.09375 71.262421 12808.90918 73.092453 18238.78125 76.03997 178607.1875 81.070343 52117.304688 83.086243 21863.117188 83.134377 14887.068359 84.605431 17587.273438 92.552177 122558.742188 93.070282 35363.050781 95.085831 70196.921875 101.286667 15860.206055 102.89518 13269.038086 105.070038 58797.714844 107.085663 83184.960938 109.10099 45931.976562 119.085442 75640.726562 120.080933 1388383.375 120.088257 22139.171875 121.101112 128210.6875 125.096169 16740.351562 131.049103 44867.304688 131.084915 24814.136719 133.100906 123859.273438 135.079651 18382.482422 135.116608 143917.0 143.085587 26658.953125 145.100967 64210.472656 147.116776 224479.3125 149.05957 74614.945312 149.096313 25990.828125 149.132416 200210.484375 149.344772 20290.021484 151.111435 25444.943359 156.065521 41127.101562 157.101135 24632.105469 158.08107 265271.59375 159.11673 122435.929688 161.132431 300464.09375 163.11145 160721.8125 163.147888 137092.609375 165.127731 25594.855469 166.086105 2948374.5 171.116425 19298.830078 172.096466 18594.802734 173.132751 84276.148438 175.111588 92667.570312 175.148026 373980.25 177.127258 317788.71875 185.132538 54714.402344 187.148178 58272.339844 189.127014 97551.429688 189.164093 85969.96875 191.142654 60550.113281 197.133102 21376.871094 199.148087 56183.726562 201.163727 247204.59375 203.142929 26037.957031 203.179367 47889.113281 211.14801 82771.84375 212.128082 38437.503906 213.163712 52575.847656 215.142868 20674.744141 215.179199 172224.234375 217.157928 37127.324219 217.194336 27167.130859 224.127777 24871.285156 225.163391 42481.769531 226.144119 23303.287109 227.17923 42480.890625 229.158859 63745.636719 229.194244 46458.828125 231.174194 32555.832031 238.143372 90974.335938 239.179047 62353.871094 241.193542 24547.761719 243.174088 53612.519531 243.210526 40613.382812 250.142853 32169.255859 252.158234 107607.734375 257.189026 75061.398438 258.474121 18656.451172 264.15863 56140.59375 266.175354 33557.8125 292.190887 45180.507812 297.258209 39878.316406 304.190948 26102.697266 321.256927 208556.078125 332.21994 37214.363281 339.268066 335883.15625 368.135132 18734.214844 414.29953 325301.375 455.133972 20629.728516 495.302551 18426.085938 533.371582 23480.490234 551.376099 37161.160156 577.704773 20277.6875 579.378601 1153953.0 579.471985 36401.714844 597.389099 4750944.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358067 PEPMASS=597.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=YKUOLKCFJOBRLX-OROVJOBGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358067 SCANS=639 53.405651 4394.048828 55.055111 6875.71875 58.57193 4645.191895 64.371513 12826.467773 64.374924 6583.60791 66.369728 6610.109375 66.370949 13244.523438 66.372597 42712.90625 66.376457 244646.640625 67.054764 15590.336914 69.070686 11579.194336 70.320839 5197.689941 76.040024 184045.296875 79.054482 16794.355469 80.581802 6096.230957 81.070503 69276.039062 83.086166 30537.0625 85.065178 15205.008789 90.037773 36432.695312 91.054993 17299.330078 92.549759 29867.074219 92.556198 8929.413086 93.070389 55286.238281 95.08596 87818.851562 97.101303 11237.589844 98.535721 5701.430664 100.02195 9858.203125 103.054451 13813.067383 105.065193 5264.538574 105.070374 54837.355469 107.0494 10574.519531 107.078934 10249.426758 107.085678 95938.257812 109.10144 89771.195312 111.080391 15945.238281 112.07589 21650.552734 117.069946 7476.804199 118.032211 37253.886719 118.433647 5800.163574 119.085648 87190.351562 120.080917 1355704.125 120.087708 15391.991211 121.06498 7087.27002 121.101257 163698.09375 121.107773 3749.562012 123.080521 10107.695312 123.116959 36146.0 125.096237 36978.265625 126.091507 5926.704102 130.050415 10446.797852 131.049026 38947.632812 131.08519 44779.722656 132.047379 32598.085938 133.101059 140458.109375 135.080307 14994.966797 135.11676 198328.125 135.124771 6034.908203 137.096222 27466.285156 138.091324 13569.978516 139.111786 9498.450195 143.085388 20875.361328 145.101135 107743.945312 145.112106 10484.5 145.895828 5592.352539 147.079987 7685.710449 147.11673 268708.375 149.059631 77839.679688 149.095917 35316.816406 149.123306 3806.900391 149.132401 226974.34375 149.144485 12943.564453 149.344269 6865.581055 150.058197 161594.5 150.067627 5029.196777 151.111694 38576.351562 152.106857 8725.167969 155.085754 15317.9375 156.065201 74707.640625 157.101028 45094.441406 158.067429 6549.353027 158.081039 321887.1875 158.094574 11558.416016 159.084518 5762.916016 159.116684 168239.421875 161.096237 19956.324219 161.13237 310053.375 162.057724 13633.069336 163.097702 8060.134277 163.111603 180853.5 163.147842 123719.484375 164.072723 8435.861328 165.127243 13104.916016 166.056915 20374.423828 166.086121 2326886.75 166.115234 16169.751953 166.123474 9974.797852 169.101059 27753.595703 171.116272 39510.171875 172.096878 19433.509766 173.132187 94390.03125 175.111771 144201.0 175.125977 11119.945312 175.147873 216705.546875 177.127289 256562.40625 177.163803 16303.838867 183.116882 35598.199219 184.09729 27990.384766 185.132339 103076.070312 186.112244 13760.983398 187.11145 15017.46875 187.14798 94872.523438 189.127411 124339.15625 189.163605 107644.289062 191.142944 66850.84375 197.131973 37070.238281 198.112717 26230.205078 199.148132 80073.226562 201.126709 12284.492188 201.1483 3433.930664 201.163574 289348.375 203.143021 62383.210938 203.179398 40965.035156 205.158905 21616.244141 209.131989 27342.554688 210.112381 10443.866211 211.147949 129591.976562 212.127853 29063.228516 213.163559 83179.0 215.145844 25802.509766 215.179153 176038.109375 217.158829 50337.082031 217.194595 30168.652344 219.174057 9718.233398 223.07457 6105.473145 224.127594 28729.630859 225.163925 61311.894531 226.14389 20444.376953 227.143097 19898.666016 227.178864 58869.429688 229.158646 116116.59375 229.194199 70829.273438 231.174637 52543.984375 236.126022 6921.694336 237.164062 14894.060547 238.143784 97540.835938 239.179169 114311.867188 240.15921 12405.782227 241.194275 32408.482422 243.174194 55324.464844 243.210693 58646.480469 245.189545 12389.211914 250.143143 56836.015625 251.179413 13874.369141 252.159073 87642.984375 253.195633 18131.101562 255.172989 10486.344727 255.211349 19151.875 257.189484 118800.023438 257.228363 7731.002441 264.15921 50178.140625 265.194977 25196.322266 266.174622 26573.382812 269.190857 8763.850586 278.17395 28459.958984 279.210968 18249.566406 280.189026 8500.951172 281.22757 6758.270996 283.205872 14380.776367 292.189728 23590.509766 293.226135 11522.839844 295.212677 6279.976074 295.241333 30602.609375 297.223511 13037.49707 297.257996 42195.167969 304.190277 37077.648438 306.206177 23529.333984 309.254974 7911.34082 311.236572 18091.257812 311.274017 21077.244141 318.205902 14494.129883 319.242889 23599.076172 321.257172 245397.53125 332.221741 28542.966797 337.251617 42570.484375 339.226196 11902.173828 339.267822 309951.53125 339.311005 5977.625 357.279266 15867.027344 357.411469 6874.378418 376.828308 6234.286621 396.289032 12597.556641 412.284363 25796.888672 414.299835 177172.578125 414.353333 10743.3125 455.500488 6575.193359 459.083099 5768.801758 522.357544 32320.246094 551.383179 82785.46875 561.334778 136030.390625 579.347107 232635.953125 597.134033 12862.246094 597.19104 20673.199219 597.389465 4335600.0 597.550598 16050.564453 597.588867 28634.619141 598.393311 31174.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016358068 PEPMASS=619.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(9-12-30(39)36-20-31(40)41)25-10-11-26-32-27(14-16-35(25,26)3)34(2)15-13-24(18-23(34)19-29(32)38)37-28(33(42)43)17-22-7-5-4-6-8-22/h4-8,21,23-29,32,37-38H,9-20H2,1-3H3,(H,36,39)(H,40,41)(H,42,43)/t21-,23+,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=YKUOLKCFJOBRLX-OROVJOBGSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358068 SCANS=640 52.481041 2374.41626 66.589767 2837.417969 66.818024 12178.869141 68.815048 9686.68457 68.819168 66731.578125 76.521957 2981.772461 76.720589 3361.981445 92.551086 17865.976562 98.938599 2956.173096 122.642036 3173.124756 123.339752 3272.641846 150.057312 3954.261719 172.075394 71951.648438 172.111588 10985.203125 173.083588 14099.447266 174.091751 8167.217773 186.090973 6648.139648 188.54718 3734.725586 213.560516 3980.72876 219.808929 3326.038574 403.632965 3450.211182 454.293701 10859.067383 471.320435 9388.089844 544.339661 8090.725098 557.370789 10076.935547 583.349609 14226.666016 592.370239 7215.921387 601.362549 223335.859375 619.372986 1182839.875 620.37677 9508.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016358069 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=XJFAZOAFOADVGJ-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358069 SCANS=641 50.436741 59074.667969 60.815868 177056.890625 60.819221 1590016.375 70.062241 103526.515625 70.065872 1482543.125 70.698318 81554.257812 76.040047 404883.3125 81.070473 115501.945312 83.086067 88839.179688 85.065338 97144.21875 88.481758 83394.429688 92.552521 527234.625 93.070374 122867.5 95.085953 199688.40625 99.582321 85242.3125 104.216568 95848.953125 107.08577 348044.15625 109.101517 221002.296875 112.075844 83994.453125 116.064339 211803.640625 116.070801 9282208.0 119.08564 205398.21875 121.101448 342052.96875 121.610291 75636.710938 131.085892 109565.03125 132.721069 87967.085938 133.101501 302524.75 135.117096 573451.0 136.841339 128559.992188 145.100983 265161.25 147.116684 636320.0625 149.095749 98941.242188 149.132721 460461.0625 155.714798 77787.1875 156.065094 146153.78125 157.100662 79027.039062 158.080978 703113.6875 159.117126 255527.078125 161.132446 599716.1875 163.111832 353965.375 163.148132 360402.5 171.116943 96347.945312 173.132263 115866.070312 175.111923 318505.40625 175.148087 440901.09375 177.127167 516465.75 183.118332 81568.445312 185.132462 168366.6875 187.148132 245894.015625 189.127838 378391.71875 189.16391 131428.953125 191.143021 139082.84375 197.132751 109555.023438 199.148621 236693.84375 201.163818 497014.8125 203.141846 187359.53125 203.179565 156312.296875 211.147964 229192.59375 213.163284 198318.859375 215.180222 308683.0625 217.159332 154236.0 225.162781 173048.765625 227.179047 182660.484375 229.158676 341702.34375 229.194214 183900.25 238.143005 193148.4375 239.179947 158425.734375 243.175018 102484.320312 243.211197 133338.390625 245.188995 94894.859375 250.144531 189873.484375 252.160065 172244.828125 257.190002 207950.15625 264.159027 142501.53125 283.206085 100827.320312 297.257477 175702.671875 304.191864 98240.265625 321.25647 490104.46875 339.267181 732999.4375 414.299713 280050.375 501.363556 110167.671875 529.362732 278190.875 547.373657 29682836.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358070 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N2O6/c1-18(6-9-26(35)32-17-27(36)37)21-7-8-22-28-23(11-13-31(21,22)3)30(2)12-10-20(15-19(30)16-25(28)34)33-14-4-5-24(33)29(38)39/h18-25,28,34H,4-17H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24?,25-,28+,30+,31-/m1/s1 INCHIAUX=XJFAZOAFOADVGJ-NPKLUJQDSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358070 SCANS=642 52.967609 2430.845215 55.368698 5044.283691 57.369801 3246.01001 60.819118 7705.230469 76.039833 8021.160156 76.570183 2600.306641 85.270683 2620.842773 92.551064 17071.451172 107.085167 3344.070312 114.055496 3236.642334 116.070961 17512.300781 119.085739 5298.202148 121.101486 5766.902832 125.096497 4244.687012 131.08519 3566.00293 133.10112 5308.446777 145.101395 5011.54834 147.116745 5349.044434 149.132538 6775.14502 157.102127 4347.063477 158.08168 18455.8125 158.093948 4185.226074 159.116318 7125.313965 161.132553 5786.01709 162.054764 3525.344727 163.111481 8590.482422 173.132004 5156.379395 175.147949 6143.984375 177.127106 9873.193359 185.13266 6450.785156 187.147217 7897.88916 189.127045 5161.945801 189.162735 3972.536865 193.12294 5235.979004 197.132675 5567.233887 199.149231 4684.260254 209.132599 6429.843262 211.147308 7888.185547 213.163681 7197.695801 223.14859 3551.608154 225.164047 4052.521484 229.158371 6221.182129 238.143478 8032.897461 241.158279 3564.330322 247.169861 4748.727051 252.15834 4175.006836 264.158386 3724.70874 281.188263 4703.790527 285.182343 4231.370117 299.201447 6297.879883 304.18985 3523.235596 319.206818 4294.562012 377.283966 6990.855469 387.26886 14725.421875 405.278137 38204.238281 414.302246 8326.362305 423.288025 26628.876953 434.304321 5657.308105 438.301697 3396.912598 440.316101 11817.775391 441.298126 4887.941406 452.315765 8062.443359 462.299164 11965.082031 466.336609 4428.535645 480.309967 42759.921875 494.287659 5054.887207 498.320374 93145.023438 516.331421 89721.742188 547.372986 148558.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016358071 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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107.085922 307360.125 116.070831 13855764.0 119.085487 265964.5 121.101593 297730.8125 133.100876 454233.03125 134.703232 192929.96875 135.116867 482648.125 145.100845 215195.875 147.116531 490774.03125 149.132507 745848.625 158.08136 693660.6875 159.116379 390748.15625 161.13237 429687.375 163.111618 563230.1875 163.147995 626861.125 173.132889 296899.34375 175.147278 997951.625 177.127472 1379622.375 185.132645 216416.671875 189.127594 319057.5 191.142548 247395.0625 197.661163 198335.984375 201.164001 819749.75 203.178375 210232.921875 213.165237 241035.640625 215.17952 321721.8125 231.173569 285324.96875 238.144287 279116.90625 239.179504 271503.0625 252.15921 493789.0625 317.367523 218076.734375 321.257782 546060.75 339.26889 612153.5625 414.299561 441123.09375 472.337555 246889.640625 483.360931 288964.5625 501.36853 326264.25 529.363464 8697363.0 529.427307 173654.625 547.373474 43955956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358072 PEPMASS=547.374 CHARGE=1 MSLEVEL=2 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231.174881 119327.078125 238.143997 320962.53125 239.17955 158565.484375 243.174988 105191.71875 252.159348 278208.9375 257.190765 177521.09375 264.159393 194569.46875 266.174622 191848.625 321.257202 614967.5625 339.267792 956245.75 353.91803 111802.828125 414.299744 1026200.875 529.362549 370431.4375 547.373535 20228020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358073 PEPMASS=537.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=YIMMSRXMVLVWBJ-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358073 SCANS=645 55.055119 13558.173828 55.075459 5728.73291 57.704559 11956.536133 59.7024 32105.392578 59.705799 209037.234375 60.042381 11918.574219 60.0452 155967.5 62.162651 6343.432129 67.054893 12540.485352 69.931793 7401.552734 76.039993 213917.3125 79.054817 9681.151367 79.801758 5666.161133 80.198853 5963.216797 81.070457 73429.953125 83.085983 27617.673828 85.06514 20361.021484 88.039803 75104.242188 90.055496 9464.776367 91.054749 14108.375 92.550087 38320.074219 92.556351 13822.041992 93.070412 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311.238129 11959.108398 311.273804 37981.121094 318.205627 26072.658203 319.240936 11680.924805 320.21994 10971.682617 321.257111 345880.0625 323.23819 9443.476562 332.219849 46205.691406 333.220947 19928.152344 337.252808 25228.949219 339.232452 12611.543945 339.267639 531365.25 351.231293 15178.759766 357.279144 17552.265625 396.291138 20604.208984 412.284485 23671.917969 414.299652 588539.4375 426.262726 30169.509766 430.291351 10953.0625 444.270691 11596.691406 483.282166 9581.036133 501.331726 23975.060547 519.3479 194016.921875 537.353149 3868592.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358074 PEPMASS=537.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=YIMMSRXMVLVWBJ-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358074 SCANS=646 54.28886 13372.557617 55.703091 25287.558594 57.704689 62868.675781 59.705818 149663.890625 60.045219 75012.796875 69.968567 16819.498047 76.039932 164192.421875 81.07058 44110.566406 83.08622 17845.496094 84.323257 14486.362305 88.039818 268534.65625 88.045097 16846.380859 92.548897 78008.039062 92.555527 54278.382812 93.070457 27041.332031 95.085999 63677.996094 105.069832 22324.589844 106.050163 402419.15625 107.085823 71765.570312 109.101387 30421.185547 112.075951 18110.419922 119.08609 58895.148438 121.101402 87186.59375 131.085815 42749.621094 133.101013 86440.90625 135.116852 109629.367188 137.095779 21081.410156 140.070847 21188.824219 143.085846 20072.707031 145.100769 72496.171875 147.116776 147318.75 149.096695 18142.474609 149.132294 126856.15625 151.11116 20783.267578 156.065521 20585.369141 157.101334 21385.654297 158.080994 289210.6875 159.116318 100378.179688 161.132126 191713.96875 163.111359 115613.984375 163.147934 89592.03125 171.117279 55013.894531 172.096939 29055.130859 173.131989 112729.015625 175.112183 51426.839844 175.147812 250740.390625 177.127502 150818.359375 183.116089 24724.878906 184.096008 19070.09375 185.132889 64190.597656 186.113586 17437.169922 187.147644 84707.492188 189.128021 70155.757812 189.164474 62361.867188 191.143906 46686.9375 197.133789 33847.183594 199.148483 66427.554688 201.163391 218408.40625 203.143127 62742.535156 203.179703 28437.060547 209.132355 21151.183594 211.148453 70719.609375 212.12851 32919.96875 213.163498 96081.398438 215.178558 134781.609375 217.159851 38875.917969 225.164047 47229.152344 227.143723 21860.541016 227.179001 121162.101562 229.159241 62508.667969 229.194885 40995.191406 231.174515 32127.201172 237.164902 21226.025391 238.14296 99464.203125 239.17955 58474.363281 240.160812 17726.822266 241.195297 37488.78125 243.173981 44267.570312 243.21196 43613.851562 245.188278 26506.789062 250.14415 42762.632812 251.180206 30384.900391 252.159805 65260.757812 253.195557 39183.285156 255.21048 38880.0 257.191162 60986.609375 263.180573 28631.621094 264.159485 51729.34375 265.195374 27072.986328 266.175049 32589.484375 278.175629 45368.0625 292.189941 37216.476562 298.739807 17088.8125 304.191315 26756.755859 319.245514 22672.4375 321.221558 28285.326172 321.257111 212739.71875 332.222534 44936.609375 333.258331 63182.984375 339.267181 328229.6875 351.269318 105725.726562 414.299591 780874.5 416.306091 16683.957031 426.299866 143881.21875 455.327271 30389.375 483.285187 25225.585938 491.338043 25544.96875 501.333466 478075.40625 519.343018 1162432.75 537.354004 2847849.25 END IONS BEGIN IONS TITLE=CCMSLIB00016358075 PEPMASS=537.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O7/c1-16(4-7-24(34)30-14-25(35)36)19-5-6-20-26-21(9-11-29(19,20)3)28(2)10-8-18(12-17(28)13-23(26)33)31-22(15-32)27(37)38/h16-23,26,31-33H,4-15H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)/t16-,17+,18?,19-,20+,21+,22?,23-,26+,28+,29-/m1/s1 INCHIAUX=YIMMSRXMVLVWBJ-LSXVPSKYSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358075 SCANS=647 50.59148 23877.732422 52.630562 21378.074219 55.70295 289620.59375 55.70509 24546.658203 56.840179 22824.351562 57.704121 539968.6875 58.94957 24976.279297 59.705299 1636899.5 60.044559 323096.78125 67.054466 30772.998047 72.156677 25619.251953 76.039993 1201979.25 79.054352 51760.1875 81.070412 203393.234375 82.954819 25466.271484 83.085709 36534.253906 85.06546 146863.6875 85.069267 46258.257812 88.039871 3107646.0 88.045052 139602.71875 88.047546 92947.828125 91.054443 65851.40625 92.548073 90453.070312 92.554649 132725.3125 93.070312 175109.609375 93.705223 24796.376953 95.086037 343615.5625 105.070168 260437.640625 106.050148 181973.828125 107.085892 311065.0625 109.101517 188488.125 111.080353 52225.398438 112.075172 30883.378906 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537.353027 26662446.0 537.485229 105852.71875 537.524231 172246.71875 538.346497 64640.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016358076 PEPMASS=551.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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14517.791016 331.241455 43926.695312 333.219879 12401.179688 333.258148 15362.515625 335.234192 6231.355469 337.247559 5577.812012 339.230774 5699.138672 339.266968 7355.441406 341.220764 14480.499023 343.228699 4502.82373 349.214203 29700.037109 349.251587 92805.90625 349.289917 4743.968262 351.229797 13282.40918 351.267487 23332.435547 356.222107 5326.336914 358.235718 21275.462891 359.235931 57265.621094 359.273956 14275.088867 367.224823 35855.191406 370.236328 7575.070801 377.24588 84242.625 377.284912 38411.0 382.234406 8994.760742 385.237946 21003.605469 395.252472 28402.445312 395.291382 7670.209961 398.268494 11743.345703 400.246094 6173.779785 405.276917 9734.672852 406.232697 8557.47168 406.278107 5822.760742 408.251801 9723.548828 410.268585 6470.437012 412.284576 6131.37207 414.257355 6440.454102 423.288605 20312.632812 424.284851 240542.859375 424.329285 3697.224365 426.301605 105099.15625 434.26825 124234.289062 436.28363 14574.956055 438.302429 10227.736328 442.257111 25114.550781 444.27475 30957.162109 452.270477 478293.15625 454.294189 18812.892578 456.30899 11502.135742 460.267548 36780.910156 462.296082 5623.817871 470.2883 149264.8125 470.332672 48575.425781 472.302032 29633.074219 474.322693 8341.845703 478.278503 11265.542969 480.310486 107792.164062 480.374969 3242.675537 498.320679 471438.40625 498.37738 7583.855957 516.33136 270887.90625 516.40979 9475.371094 534.341858 219877.15625 551.369934 30043.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016358077 PEPMASS=551.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358077 SCANS=649 50.925072 2806.632324 56.05032 5480.929688 57.275459 2523.14209 57.65313 2409.748779 58.326031 2728.836182 59.25893 2757.82373 59.261841 9022.146484 61.25494 4799.416016 61.25967 4082.882568 61.263149 33874.257812 64.350517 2655.05835 65.306702 3207.311768 69.070938 2853.454346 76.039963 45041.152344 81.070557 8043.02832 85.0653 8782.342773 88.013962 2942.786377 88.03997 8783.5625 92.550858 16365.234375 93.070702 7836.098145 95.085983 12282.594727 101.056519 3901.12915 102.055267 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279.211884 5669.493652 281.191864 4608.797363 283.206543 5810.401367 291.211456 5159.604004 295.207062 7319.318359 297.219147 3996.774902 304.190125 5286.505859 307.243744 4869.124023 309.221558 6928.913574 319.205444 3715.835449 321.257812 5684.924805 335.238373 8192.041016 337.215149 6316.825195 347.271576 25058.373047 348.217163 26575.908203 353.247864 10252.256836 365.284576 49271.582031 383.294067 7773.324707 384.254852 5835.125 394.23819 4933.322266 412.245514 6398.405762 428.280518 16879.771484 440.250458 7384.230957 440.315186 51607.203125 458.260925 6714.327637 458.325195 50549.546875 476.269043 4468.496582 476.337189 4309.002441 487.283752 7691.241211 489.375183 3688.966309 505.290405 15447.316406 506.366211 4130.902832 515.280273 6508.981934 515.34906 30636.449219 533.360596 178981.0625 551.302246 48240.65625 551.369385 647849.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358078 PEPMASS=551.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358078 SCANS=650 53.798012 2742.781738 54.931068 2671.43457 61.263031 3848.618652 63.611889 2736.599365 69.593437 2914.900391 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358079 SCANS=651 50.766361 2953.253662 52.145031 9248.71875 57.258301 3282.958496 57.260792 12192.451172 60.913429 2777.722168 62.4118 3160.736328 62.655159 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292.190277 445284.34375 293.225922 97454.710938 294.207733 105926.507812 295.241943 178706.84375 297.223145 124313.476562 297.257538 607883.5 304.190704 715066.8125 306.206482 472998.8125 308.220886 190156.453125 311.237274 140238.375 311.272522 180823.796875 318.205933 397348.5625 320.18808 55524.320312 320.220551 253141.734375 321.228302 96134.773438 321.257172 4268364.0 332.221222 998176.875 339.267731 6744365.0 346.237061 135835.796875 348.85965 55852.5 357.275757 72390.703125 368.294586 96752.289062 396.289734 235763.421875 409.352814 55449.875 414.299774 11777706.0 432.309814 72871.601562 515.34436 77554.710938 533.357483 2388888.0 551.368408 39819496.0 551.542664 283303.78125 552.370239 110780.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016358081 PEPMASS=551.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358081 SCANS=653 50.23547 123128.9375 50.925579 138369.453125 51.92086 167588.71875 56.027851 152037.875 57.168499 155188.53125 59.261848 485363.75 61.2631 1578768.125 74.060753 1461057.75 76.039963 1179758.25 81.070442 302230.75 83.085876 194037.265625 85.927383 145445.0625 91.05484 191341.03125 92.548882 765437.5625 92.555328 453451.5625 93.07032 370773.40625 94.874786 170412.578125 95.085838 585497.125 97.894173 173784.546875 102.055313 1812865.125 105.069908 286137.65625 107.0858 623913.0 109.101196 287944.84375 119.085472 325199.28125 120.065659 11131728.0 121.101158 588529.625 131.085007 170468.546875 133.101166 580323.0625 135.116699 1207438.375 145.10173 376312.25 147.117279 1001792.3125 149.132111 1278569.25 156.065033 295203.0 158.081024 1917427.0 159.116745 613909.0625 161.132538 1486003.375 161.75238 161024.296875 163.110931 799096.4375 163.147812 1139519.375 171.116714 214997.25 173.132706 274730.8125 175.112091 374013.78125 175.147873 1905928.5 177.127228 1658662.0 177.163864 245885.359375 183.115921 173319.25 185.133133 260111.78125 187.148666 349426.21875 189.127701 394920.65625 189.163773 690779.8125 191.143341 361598.0625 197.133148 261115.40625 199.147781 403754.71875 201.16304 1704813.375 203.143448 253684.359375 211.14798 416021.5 212.127975 236097.65625 213.163132 408793.8125 215.178864 967198.625 217.15918 379526.40625 224.126404 226659.78125 227.179428 383497.84375 229.15831 415716.0 238.143372 878824.0625 239.180023 402892.21875 241.194992 218655.265625 243.210999 189779.140625 250.144302 365916.0625 252.159515 636604.8125 257.189819 461233.21875 264.159485 360449.1875 266.174194 210466.265625 292.190826 193886.734375 318.205353 279500.78125 321.257782 1239857.625 339.268341 2053658.625 414.300934 2649002.75 440.314728 217123.75 500.254364 186453.515625 515.349548 528181.25 531.60791 190911.0625 533.35791 7948282.5 551.368408 30036158.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358082 PEPMASS=573.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C30H50N2O7/c1-16(5-8-24(35)31-15-25(36)37)20-6-7-21-26-22(10-12-30(20,21)4)29(3)11-9-19(13-18(29)14-23(26)34)32-27(17(2)33)28(38)39/h16-23,26-27,32-34H,5-15H2,1-4H3,(H,31,35)(H,36,37)(H,38,39)/t16-,17?,18+,19?,20-,21+,22+,23-,26+,27?,29+,30-/m1/s1 INCHIAUX=XVIRNAGLCSPVGN-PFNGRAJVSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358082 SCANS=654 50.476791 3957.016846 58.465721 2332.709717 58.813641 7578.227539 63.701939 6153.218262 63.705509 45232.054688 92.549782 11790.130859 98.021523 6728.289551 142.047455 12694.452148 153.605835 3273.740967 156.077621 5561.483398 259.54425 3102.614258 379.263733 4552.196289 436.283752 14581.380859 454.291687 75983.398438 471.318542 10946.133789 493.347198 6090.706055 498.316498 4552.73584 511.308075 8923.920898 511.354126 9500.131836 529.255554 3139.379639 529.32373 129720.304688 537.647583 3161.691162 546.454773 3355.470703 555.340027 8963.336914 573.350159 827597.5 573.446045 7772.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016358083 PEPMASS=636.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O6/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(13-15-37(26,27)3)36(2)14-12-24(17-23(36)18-31(34)41)40-30(35(45)46)16-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23+,24?,26-,27+,28+,30?,31-,34+,36+,37-/m1/s1 INCHIAUX=OLIXBCAYVCMDTB-LGBYBLOKSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358083 SCANS=655 54.145859 248577.25 70.710953 1380965.875 75.320023 102837.0625 76.036232 90423.101562 76.039917 852069.875 76.270142 104196.398438 81.070328 314309.125 91.170013 135987.984375 92.547699 216620.234375 92.554123 657644.875 93.070343 207979.359375 95.085617 363843.40625 105.069809 202496.46875 107.085701 263194.9375 109.101059 181487.46875 114.539948 119193.828125 119.085777 249078.09375 121.10099 483591.53125 125.54306 135109.0 132.080872 1736367.75 133.100845 376958.40625 135.116516 503229.15625 144.081528 169818.90625 145.100922 324157.8125 146.060059 1664069.0 147.11673 598421.0 149.132217 696751.3125 158.081085 857847.1875 159.091232 432858.40625 159.116287 526001.125 161.131897 806834.625 163.111603 680046.5 163.14772 267602.21875 171.116119 165811.109375 173.131409 214287.8125 175.111786 265125.375 175.147781 921521.3125 177.127197 1071246.25 185.131897 447556.8125 187.148361 272080.59375 188.070465 19538340.0 189.127579 215853.4375 189.163361 209930.46875 191.14238 222367.53125 199.147949 379306.4375 201.163834 850614.25 205.096939 5832753.0 211.14798 392703.15625 213.163147 221101.0625 215.178543 566737.5625 217.158127 166816.734375 225.163193 170828.6875 227.179382 364993.5 229.158493 266142.125 229.195099 277167.90625 230.460907 121101.679688 237.16301 151962.53125 238.143463 320590.6875 239.178391 294522.34375 243.174454 177929.875 243.209351 167409.109375 252.159119 273577.375 257.189606 208225.0625 263.449951 118684.992188 278.174988 156335.15625 295.20108 113208.9375 295.238037 154070.09375 297.401794 109131.523438 315.133331 119437.296875 319.242096 352542.21875 321.257996 486903.625 337.251373 582284.9375 339.267517 763536.3125 394.271332 163488.9375 412.284027 637391.125 414.300354 826502.375 431.327179 788173.25 441.310699 290255.25 449.337219 790031.9375 487.249054 258865.828125 487.316498 4206705.5 505.32843 364780.03125 590.393616 181525.15625 618.389526 2400615.75 636.399902 24287236.0 637.404114 295575.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016358084 PEPMASS=636.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H53N3O6/c1-21(8-11-32(42)39-20-33(43)44)26-9-10-27-34-28(13-15-37(26,27)3)36(2)14-12-24(17-23(36)18-31(34)41)40-30(35(45)46)16-22-19-38-29-7-5-4-6-25(22)29/h4-7,19,21,23-24,26-28,30-31,34,38,40-41H,8-18,20H2,1-3H3,(H,39,42)(H,43,44)(H,45,46)/t21-,23+,24?,26-,27+,28+,30?,31-,34+,36+,37-/m1/s1 INCHIAUX=OLIXBCAYVCMDTB-LGBYBLOKSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358084 SCANS=656 58.968819 12691.757812 67.467346 11493.222656 70.710953 116876.25 72.584198 13191.172852 75.98217 13412.414062 76.039886 85125.03125 81.070084 24334.154297 83.086197 15497.459961 83.157303 14152.532227 84.934517 13567.558594 92.550743 125020.820312 93.070107 16261.161133 95.085922 27305.478516 105.070183 26540.160156 107.08548 52383.15625 109.101227 33933.433594 110.920464 13353.129883 116.469353 13206.885742 118.001549 12969.770508 118.066261 14265.199219 119.085159 35495.464844 121.101143 65028.039062 123.116959 15528.493164 131.085495 19118.791016 132.08075 95016.929688 133.100922 61535.097656 135.116684 66219.179688 144.079941 36915.628906 144.886856 13999.922852 145.100632 38705.792969 146.060089 222392.265625 147.116562 112392.554688 149.132401 128437.21875 154.21814 16409.716797 156.064926 22586.921875 158.080948 169843.328125 159.091507 31390.767578 159.116409 48202.648438 161.132309 108288.679688 163.112198 71252.070312 163.147827 64539.289062 172.09729 17508.09375 173.131989 33941.699219 175.111633 41577.511719 175.148071 130728.367188 177.127304 133314.921875 185.131531 19162.632812 187.147827 23023.164062 188.035034 19843.648438 188.070435 2505999.0 189.127396 47875.828125 189.163254 34965.335938 191.142807 39634.722656 197.133026 28174.246094 199.148529 37887.636719 201.163696 121997.742188 203.179001 15741.609375 205.09697 1203179.75 211.147949 40751.683594 212.127701 23234.289062 213.162811 35969.285156 215.179245 57852.914062 225.163208 27674.625 227.17894 28216.804688 229.158203 46873.496094 229.196075 23025.632812 237.163834 15679.988281 238.143051 30210.392578 243.209808 21451.638672 245.190079 17314.740234 250.145645 16864.035156 252.159622 36586.707031 257.189056 33331.726562 264.158844 30721.021484 297.259155 20009.666016 306.203827 17992.0625 321.256866 125831.539062 332.221497 21608.404297 337.253845 15689.363281 339.26767 151706.875 356.472076 15733.132812 412.28241 20356.457031 414.299103 183485.390625 487.31842 86011.0625 505.32428 30372.742188 531.564209 17397.738281 618.388611 35263.550781 636.399719 2040601.875 641.673279 16451.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016358085 PEPMASS=613.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O7/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-29(32)39)37-28(33(43)44)16-21-5-7-24(38)8-6-21/h5-8,20,22-23,25-29,32,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=HIQWMEGAZGGCPV-SCRBSQQSSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358085 SCANS=657 58.568199 3166.762695 60.452171 3154.327393 68.149818 7380.728027 68.153778 25751.574219 73.381729 3900.005127 76.040108 20363.541016 81.070503 7302.347656 83.086327 3376.015625 92.551659 23597.552734 92.709152 3302.190918 93.070297 9894.948242 95.085892 16276.679688 104.054298 3251.164062 105.070427 7699.16748 107.085876 12957.998047 109.10144 9085.099609 110.071404 26298.955078 119.049438 10435.582031 119.086113 11654.208984 120.081238 4969.425293 121.101349 17548.681641 123.044144 14120.046875 123.116852 5011.921875 131.086136 5495.758789 133.101151 24229.494141 135.116684 29817.439453 136.075592 95130.117188 145.101471 12763.875 146.081314 3762.744141 147.043976 17657.003906 147.116806 33667.1875 149.095932 4977.058594 149.132446 19824.033203 150.058716 12112.039062 156.065216 10225.371094 156.076614 182958.5625 157.101273 7262.84668 158.080917 41279.597656 159.116882 22401.806641 161.132309 39736.878906 161.144943 4050.162354 162.076431 3978.841309 163.111374 19679.791016 163.14827 17651.648438 164.09169 3958.798096 165.054459 183268.71875 166.086533 8278.085938 172.096802 3860.252197 173.132675 11655.552734 175.11235 15545.007812 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410.269165 6689.144043 414.300201 29830.46875 428.28064 4866.826172 440.332703 3523.652588 522.358643 5298.95752 577.335815 14622.686523 595.356018 27902.785156 613.386902 592448.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016358086 PEPMASS=613.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O7/c1-20(4-11-30(40)36-19-31(41)42)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(17-22(34)18-29(32)39)37-28(33(43)44)16-21-5-7-24(38)8-6-21/h5-8,20,22-23,25-29,32,37-39H,4,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_3-oxo-glyco_DCA (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]12)C(=O)O INCHI=InChI=1S/C31H52N2O6/c1-17(2)28(29(38)39)33-20-10-12-30(4)19(14-20)15-24(34)27-22-8-7-21(31(22,5)13-11-23(27)30)18(3)6-9-25(35)32-16-26(36)37/h17-24,27-28,33-34H,6-16H2,1-5H3,(H,32,35)(H,36,37)(H,38,39)/t18-,19+,20?,21-,22+,23+,24-,27+,28?,30+,31-/m1/s1 INCHIAUX=UFSWSUDHMDHJFS-JMGCGQSRSA-N PUBMED=3-oxo-glyco_DCA_P8_B1_batch1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358089 SCANS=661 54.94075 7264.553711 55.055031 11061.357422 56.537769 7496.131836 59.035702 9640.443359 59.041809 125918.023438 61.039539 23644.089844 61.042969 162916.578125 67.054893 16298.067383 67.185272 9064.234375 69.070503 10664.722656 71.534897 10428.246094 72.081497 110010.34375 76.039749 29376.064453 81.070503 75638.875 83.085899 11892.09082 85.064522 9541.973633 90.037331 14408.166992 90.055412 10633.551758 90.845497 10414.787109 91.054459 15280.260742 92.548279 28295.945312 92.554863 37937.492188 93.070107 43819.957031 95.080406 10692.017578 95.085922 104929.242188 99.044144 23129.890625 101.059921 17780.707031 102.690376 8882.946289 104.065613 8469.568359 104.071007 114303.945312 105.070038 36766.027344 107.085747 88720.054688 109.101433 59331.09375 116.070587 17482.523438 118.032448 20954.017578 118.086418 481579.65625 118.095062 16200.189453 119.085564 62644.964844 121.101334 89183.546875 123.117287 23260.611328 125.09584 14440.501953 129.102249 1255934.25 129.110214 19598.207031 131.085251 13412.849609 133.101166 111436.992188 135.11676 205366.25 145.10144 45562.519531 147.116592 147791.1875 149.132385 191449.0 153.090988 17916.240234 156.138184 10203.143555 157.097061 253795.4375 158.081177 59867.730469 159.116531 67565.023438 161.096146 13946.818359 161.13237 238669.21875 163.111115 55717.558594 163.14798 138751.328125 167.106308 20441.521484 171.116211 19870.089844 172.095337 10572.180664 173.131943 25996.310547 175.107574 1987590.75 175.147858 214763.359375 177.127121 157267.890625 177.163635 20020.835938 181.121826 60844.492188 184.097015 19384.826172 185.132309 23339.078125 186.112732 26176.464844 187.147964 54198.144531 189.127625 33025.476562 189.163391 68504.039062 191.143158 40183.976562 193.122421 45382.660156 195.137711 161109.40625 199.147888 27492.695312 201.163574 135448.046875 203.142853 27486.416016 203.179871 32500.455078 207.137817 59472.046875 209.133621 10804.359375 209.153549 29756.779297 211.147812 20701.253906 213.162659 20967.841797 215.179337 125389.789062 217.157639 11519.947266 217.194901 22081.855469 221.15358 46751.355469 225.163544 16939.371094 227.179245 19832.369141 229.157913 24510.728516 229.194656 43866.269531 235.168884 25665.662109 238.143204 16836.517578 239.178848 20382.125 241.194977 16958.425781 243.173233 11775.74707 243.211273 31661.238281 246.618866 10902.09375 247.169495 54868.011719 249.183517 16659.427734 252.158295 19110.960938 257.18988 24342.197266 257.226624 31004.302734 261.185059 31400.648438 263.170715 8806.526367 264.16037 10705.493164 265.196136 11776.753906 266.174805 14769.674805 273.613007 11736.336914 275.199646 83590.304688 279.210388 14117.525391 280.19046 15451.269531 289.216278 14561.712891 301.216553 25903.472656 314.143188 10369.151367 321.257812 99379.625 339.267426 118696.867188 357.27829 260337.734375 386.305328 265359.71875 404.316406 34065.644531 414.298431 99296.171875 430.368958 13827.251953 432.506531 10948.152344 438.375549 15073.629883 442.330872 59302.042969 452.420319 9640.046875 531.380188 2161334.0 531.464294 13432.984375 536.665588 11301.958008 549.390076 2858815.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358090 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=QNHRVHSPNWJSKT-RINRGLKOSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358090 SCANS=662 50.823799 2723.089355 53.143909 3049.117676 61.877689 2236.666992 63.0159 2516.777832 67.055054 3641.904053 74.097122 42019.171875 75.643692 2688.134766 76.039864 11986.227539 79.054771 3755.394775 81.070343 11871.491211 85.064941 3273.101807 91.054329 3794.186279 92.547958 9667.139648 92.554428 15113.599609 93.070053 8963.611328 95.085983 15859.424805 100.075928 6965.111816 105.069992 13019.053711 107.085701 19132.832031 109.101372 8729.555664 117.069603 3562.854736 119.085732 17580.070312 121.10157 17916.429688 123.080399 6749.568359 123.116524 4556.929688 131.085236 11035.129883 133.101074 21443.470703 134.216293 2606.194336 135.116776 14210.288086 137.095551 4881.152832 143.0849 3559.166748 145.031387 3770.912598 145.101212 16753.378906 147.11705 18811.892578 149.096436 4162.495605 149.132217 6654.850098 155.085144 5171.961914 156.138016 8366.891602 157.100876 14327.03125 158.081039 8879.489258 159.116852 25322.519531 161.132202 16746.003906 163.111069 10016.686523 163.148239 4525.319824 169.100876 6913.460938 171.116714 10963.570312 173.132095 9390.320312 175.111511 5285.990723 175.147781 6033.837891 177.127457 13019.677734 183.116791 7140.095703 185.132263 11645.75 187.147949 10966.641602 189.12764 10135.308594 189.16301 5146.239258 195.115234 3181.691406 197.132553 4255.844238 199.147247 13514.200195 201.163696 5135.898438 203.142624 6043.602051 211.147812 7276.327637 213.162613 6142.192383 215.143494 3354.225342 215.179916 5989.118652 217.158707 8162.565918 223.143921 2796.209229 225.163086 4984.235352 229.158295 3566.108643 236.36174 2900.630127 252.160019 3586.300537 267.20813 3540.11499 281.19043 4243.364258 288.977203 3033.061279 311.238556 3027.613525 325.251282 3532.890869 335.236084 16824.353516 337.251038 7864.5 353.245941 25479.421875 354.275879 3385.446777 355.263 5022.675293 357.277802 10271.047852 360.252747 6778.681641 371.257935 9031.18457 400.283875 4854.479492 401.315582 17374.0 410.268372 8811.253906 426.339386 5250.66748 428.277863 21026.328125 429.348785 5037.416992 444.346649 5774.199707 446.289398 19938.917969 461.271118 5549.883301 473.33783 10721.691406 478.298523 69482.351562 484.304169 3169.641357 501.368378 7745.146484 519.378296 28844.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016358091 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=QNHRVHSPNWJSKT-RINRGLKOSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358091 SCANS=663 54.960522 2560.13623 56.050201 9456.058594 57.708641 52456.171875 57.966431 2669.951172 58.065979 221065.796875 60.298988 2747.259277 62.743031 2567.200439 67.055 5743.000977 69.034058 4350.372559 69.070389 4365.360352 72.081482 7407.782227 74.056587 3922.124023 74.06073 67302.734375 76.040024 40624.265625 79.055054 6106.648926 80.183037 2498.683594 81.070381 24288.09375 82.455566 2943.213379 83.086327 4207.174805 84.081459 3581.884521 85.065323 8747.416992 86.060669 8413.657227 87.044533 10891.058594 89.107727 12815.021484 91.05468 9804.645508 92.553009 17075.904297 93.070343 26092.599609 95.085854 31112.044922 95.626999 2966.114746 97.065201 6291.265625 100.075974 3544.240234 100.252487 2840.736084 103.917419 3143.865234 104.070839 21134.710938 105.070442 20915.128906 107.085838 39165.902344 109.101418 22356.669922 110.096489 3902.516602 111.080521 6860.937012 112.076401 3749.553223 115.85257 2851.80835 117.070023 3893.34082 119.085678 25784.291016 121.064758 5063.567871 121.101257 33745.398438 123.080368 6597.669434 123.116882 6787.423828 125.096329 4549.118652 129.841965 5827.040527 130.065063 6472.98291 131.085556 18493.90625 133.101028 36779.960938 135.080963 4866.410645 135.116714 37339.402344 137.096237 3879.373291 138.090805 4343.48584 143.085526 11209.732422 145.101212 32989.796875 147.080933 4046.814453 147.11647 32623.033203 149.095718 3615.251709 149.132721 28156.466797 151.111542 8231.237305 152.107666 3688.622314 156.065262 2868.884766 156.137146 3295.74707 157.100891 16629.953125 158.081116 26352.640625 159.116501 37422.886719 161.132187 28082.826172 163.111649 13639.293945 163.148209 13452.682617 165.127502 6354.546387 169.101303 6721.808594 171.116791 13832.384766 173.132492 16387.998047 175.111862 9741.135742 175.147781 18241.683594 177.127167 28492.714844 177.163879 6115.604004 183.11676 7498.642578 185.132935 15052.645508 187.147873 15445.797852 189.127029 5907.059082 189.163239 9378.704102 191.143234 9366.128906 197.132446 7855.217285 199.148132 13708.817383 201.164062 12052.254883 203.179413 5190.950195 205.15802 3312.530762 209.132874 7084.943359 210.110306 2963.197998 211.14798 9449.830078 213.163422 16329.573242 215.179977 9426.475586 217.15831 7090.759766 221.134949 3914.005127 223.024612 3628.45752 223.149155 3827.756104 225.163361 3531.993408 227.179062 9829.708984 229.159439 7657.465332 229.194244 3697.811768 231.174728 6770.580566 233.878067 3782.358398 237.163269 5393.96875 239.178558 7775.33252 241.194946 7660.238281 243.174667 3512.356201 245.189316 4485.625 252.158783 4606.409668 253.195938 3639.899902 253.996765 3822.226318 257.188751 3858.581787 267.2117 4486.841309 283.206207 5397.124512 323.236877 6559.456543 323.27301 11247.992188 333.258636 4648.503418 341.283081 8626.275391 351.228973 5350.934082 351.268341 8582.958008 383.293274 3662.90625 399.153931 3622.912598 408.254608 5337.124512 414.304077 4193.518066 426.264832 4746.353516 428.315704 11268.589844 444.273682 7237.84082 445.26886 12512.345703 458.324738 9725.454102 483.360077 5102.778809 501.366852 34779.152344 502.400116 8899.615234 519.379028 1025511.5 520.4104 20009.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016358092 PEPMASS=519.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5/c1-18(6-11-25(33)31-17-26(34)35)22-9-10-23-21-8-7-19-16-20(32-28(2,3)27(36)37)12-14-29(19,4)24(21)13-15-30(22,23)5/h18-24,32H,6-17H2,1-5H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=QNHRVHSPNWJSKT-RINRGLKOSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358092 SCANS=664 53.732941 2297.059326 55.054932 2544.108398 55.70723 3092.158203 56.25573 2490.642578 57.708511 4787.283691 60.65667 2656.973145 67.05497 6298.07666 69.070427 4771.32959 70.065758 5179.161133 74.092911 3443.147461 74.097122 60169.273438 76.039978 29754.716797 79.054329 3642.223877 81.070587 14452.875977 85.065338 5447.882812 88.039932 4356.174316 88.791527 2739.702881 89.214767 3116.575684 91.054352 6393.202148 92.548767 9970.49707 92.555 7050.765625 93.070351 15882.042969 95.085983 14875.698242 99.044228 12811.506836 100.075943 9821.772461 105.070091 19493.486328 107.085831 23220.0625 109.065117 4022.487549 109.101463 11859.087891 111.080757 11145.209961 112.076408 5555.615234 112.838478 2968.943359 119.085808 30698.869141 121.064919 3646.253662 121.101273 21608.484375 123.080589 6577.310547 123.116989 5310.738281 125.096161 6018.100098 127.076157 3467.707031 129.069778 4855.949219 130.065216 5306.000977 131.085571 16009.546875 133.101089 34798.8125 135.079926 5345.003418 135.117004 20497.203125 137.09581 10124.400391 141.069214 3891.605713 143.085693 14154.711914 145.101105 27408.021484 146.06012 4239.154785 147.116684 35195.632812 149.096008 5455.303711 149.132477 16416.699219 151.111313 9844.988281 153.089844 3638.544189 155.085587 6241.418945 156.065323 8165.692871 156.093063 3094.950684 156.138107 27574.205078 157.100739 18481.578125 158.080902 22036.408203 159.116653 31565.234375 161.095871 9140.987305 161.131821 15488.580078 163.111893 23056.664062 165.127319 3430.193848 169.100998 9806.633789 171.116684 14679.325195 173.132523 22168.548828 175.112091 16236.536133 175.14801 5824.881348 177.126968 22633.40625 181.100861 3380.754395 183.11644 6353.20459 185.13205 15544.796875 187.148071 11848.96582 189.126877 20600.216797 189.163895 3671.686035 195.116974 5452.75293 197.132599 15213.328125 199.110886 3928.563721 199.147949 13486.140625 201.127716 3094.32373 201.163925 6639.261719 203.143005 5448.570801 207.137085 5302.753906 209.131989 9192.384766 211.148117 20220.642578 213.163391 10657.375977 215.143127 9848.751953 217.157913 6379.757324 221.132156 3130.851318 223.146835 3493.806641 225.127853 4441.933594 225.163528 11067.09082 227.142776 6501.016113 227.178726 8241.041016 229.158646 5426.352051 229.193954 4021.845703 233.15271 18842.230469 237.163849 3457.67749 238.14299 5248.864746 239.179474 10940.442383 243.175064 4871.209961 247.16925 4730.632812 250.216599 6236.894043 251.1772 4033.393799 253.158569 4586.55127 264.160187 5842.212402 267.175079 3037.450684 293.190704 3098.958008 293.226074 3942.098877 307.241516 7119.887695 317.225983 16856.912109 325.215271 5262.344727 335.236481 47973.824219 353.214142 3215.283691 353.246796 86460.78125 371.257019 33600.179688 400.283661 10869.905273 408.326599 3600.271484 410.268158 13453.569336 414.371826 8748.0625 426.335175 9338.276367 428.279602 35970.410156 431.32605 7485.53418 442.331573 3982.70874 444.31073 7815.300293 446.289215 39204.996094 449.352112 3389.723389 459.318176 15611.763672 478.296387 8919.554688 487.314697 6933.199219 501.368317 53258.042969 519.316833 15877.242188 519.386963 60739.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016358093 PEPMASS=545.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H52N2O5/c1-20(6-11-27(35)33-19-28(36)37)24-9-10-25-23-8-7-21-18-22(34-32(29(38)39)14-4-5-15-32)12-16-30(21,2)26(23)13-17-31(24,25)3/h20-26,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=RIHHZCANSIUZAM-VRHICHGHSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358093 SCANS=665 60.599281 10916.073242 60.862309 2585.815918 61.207729 2763.888672 65.128906 2272.648926 76.039963 15832.802734 81.070312 10340.104492 83.085899 4883.874512 84.081322 46336.863281 87.816032 2605.149414 87.924858 2389.060547 92.548058 5602.701172 92.554573 10526.626953 93.070267 11787.908203 95.085831 15916.635742 102.054909 3643.254395 105.070259 6211.78418 107.085693 23185.384766 107.695862 3444.63916 109.101341 10138.639648 109.327927 2537.49707 112.076477 3358.693848 119.085739 9940.762695 121.101158 16449.935547 123.081169 4260.330078 123.116676 3933.081787 130.086182 72071.453125 131.085754 5570.495117 133.100983 12794.609375 135.116669 20949.652344 145.101318 10702.023438 147.116104 17612.609375 149.096085 4997.187012 149.13266 14998.040039 151.111603 4441.966797 158.081467 6997.711426 159.116608 12846.990234 161.132507 11611.453125 163.110992 4971.811035 163.147919 12929.269531 165.127518 5033.634766 171.116272 3697.890137 173.132751 7330.682129 175.148865 5130.969238 177.126999 13658.859375 185.132919 5483.613281 187.148117 4845.245605 189.164093 8653.947266 191.143158 7884.472168 199.148087 7488.162598 201.163834 3933.43457 203.179688 5776.666504 213.163864 8532.545898 215.180115 7129.055176 217.194916 5228.787598 227.178604 6585.293945 231.174484 3951.028076 241.194443 4172.845215 245.190399 3727.290771 252.161285 3193.589111 268.5896 3218.986816 301.14328 3109.985596 323.272614 27046.816406 341.283081 22833.773438 377.542938 3543.932861 416.314606 20575.736328 470.287201 3851.929443 471.359406 4114.031738 499.387238 3889.107666 545.394043 213038.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016358094 PEPMASS=493.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O3S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-34)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29,34H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=KPLFAFZCEPMOLT-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358094 SCANS=666 50.56739 697201.9375 53.705879 625323.375 54.815979 10361614.0 55.055019 1360428.5 58.951969 692862.5 61.011372 2120820.0 62.761581 797861.0 67.054909 2457696.0 68.690048 737210.6875 72.472153 725051.375 76.03997 12785996.0 77.864151 705006.5 78.03791 7159917.5 79.054649 1530090.0 81.070427 8451738.0 83.086197 2328154.0 85.065338 2333300.0 91.054878 1587751.5 92.552513 5047945.5 93.070427 6619209.0 95.08593 10438363.0 97.101547 1820928.625 105.070511 4681143.5 107.085693 11429059.0 109.101517 8417107.0 111.0802 1183236.875 112.076118 1274681.25 119.085831 5557239.5 121.101257 12656790.0 123.080101 1381130.5 123.116867 2513701.0 131.085571 2522642.75 133.101105 7434151.0 135.07962 1003739.5625 135.11676 15792940.0 137.132141 1907698.125 139.409286 1003141.875 143.085037 1082021.375 145.101089 6580645.5 147.11676 9537491.0 149.095978 1070981.375 149.132339 13538045.0 151.110992 3969759.0 156.686035 855009.5 157.100983 2270633.5 157.182465 845513.625 158.081039 7201596.0 159.116745 9220162.0 161.13237 7295016.5 163.111084 5294574.5 163.14798 7830334.0 165.127518 1411459.625 171.117142 2596027.25 171.810745 823256.25 172.096573 1237206.25 173.132431 5545115.0 175.147675 5382376.0 177.12706 12249779.0 177.163422 4238456.0 179.142944 1765831.875 184.09729 2387808.5 185.132523 2611036.5 187.14801 7215872.0 189.163376 6138711.5 191.142914 5474861.0 199.147873 3672954.5 201.163376 3434140.0 203.17926 4910979.0 205.158844 3818251.5 213.163055 7000214.5 215.178543 3982021.75 217.158295 1404171.875 217.195068 2763773.0 219.17482 1172854.25 227.179535 3016464.0 229.195663 1544487.0 231.174271 3140172.0 240.158981 1907989.0 241.193832 4924988.0 243.209061 1008190.5625 245.190384 2040799.75 252.159149 2172469.0 254.175034 1472616.125 259.205688 996662.875 266.175262 1627849.625 267.211243 1175715.625 280.190369 956881.5 306.206879 1290558.25 323.272888 14551276.0 341.283661 11786661.0 416.315613 8805141.0 493.196106 1283563.375 493.345245 196204688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358095 PEPMASS=493.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O3S/c1-18(4-9-25(31)30-17-26(32)33)22-7-8-23-21-6-5-19-16-20(29-14-15-34)10-12-27(19,2)24(21)11-13-28(22,23)3/h18-24,29,34H,4-17H2,1-3H3,(H,30,31)(H,32,33)/t18-,19-,20?,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=KPLFAFZCEPMOLT-KGHPQHCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358095 SCANS=667 54.813148 1333233.25 54.81599 13990473.0 55.054939 1273060.875 56.656212 791894.5 58.994091 653242.25 61.011429 5196420.5 67.055038 5114485.0 69.070618 1580575.625 76.035591 1171721.125 76.039993 25709514.0 78.033417 1130730.25 78.037811 17517708.0 79.05481 5231476.0 81.066032 1304288.5 81.07045 17274238.0 83.086166 4670308.0 85.065262 2122626.0 91.054626 3248953.75 92.547829 2003943.0 92.554131 3615263.5 93.070267 12050359.0 95.085953 23184006.0 97.065048 861240.8125 97.101212 1831462.25 105.070129 7159955.0 107.08577 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189.126953 1014508.8125 189.163376 10632435.0 191.142807 7459373.0 191.178925 1179484.625 198.112183 1218202.625 199.148026 5958947.5 201.164062 6077310.5 203.144623 1560999.625 203.179749 7108901.0 205.158768 3464501.0 205.713913 943742.0 210.111084 1189931.25 213.163467 12942037.0 215.180054 6681763.5 217.15892 1933746.125 217.194489 4863548.5 219.174301 2474837.75 225.162811 1021240.9375 226.143677 3840325.25 227.178635 9616886.0 229.194412 3465725.5 231.172791 5197917.5 231.209152 1561371.5 238.143143 2136492.75 240.159149 3539966.25 241.194778 7557577.0 243.210815 2464815.0 245.190369 4413440.5 252.158783 5233222.5 253.194427 1479346.375 254.174744 1279802.875 259.206757 1913289.375 266.174805 2861103.25 267.210388 1475195.125 268.191498 2032173.5 280.190491 1835251.875 281.226929 1367843.5 294.205994 2517378.75 294.831909 960204.375 297.260956 1113195.875 299.27356 1715967.625 306.207153 1222023.875 323.272675 31899080.0 334.237579 2573014.5 341.283112 27506964.0 370.311279 1611232.25 393.889771 943707.875 416.259186 1148846.125 416.315216 25357964.0 458.914673 909629.625 493.345093 268931104.0 493.491241 1335682.375 END IONS BEGIN IONS TITLE=CCMSLIB00016358096 PEPMASS=537.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=RBRCVGUNMKJKRR-IFQAWXPXSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358096 SCANS=668 55.055069 298279.0 59.50882 298220.09375 59.70377 1058036.75 62.4314 254398.890625 66.766373 279050.65625 67.055023 604362.9375 70.396843 263153.53125 76.022301 302136.90625 76.039963 3960344.75 79.054733 598582.75 81.070473 2500518.5 92.549797 1873380.0 92.556053 650506.9375 93.070419 1611021.5 95.08593 2893437.5 105.070084 1040422.6875 107.085648 2572711.75 109.101273 2266822.5 119.085747 1484593.125 121.101196 2628708.0 122.026848 2086428.375 123.080078 441542.375 123.117104 760833.75 125.096283 420528.0 130.064789 431094.78125 131.085556 910177.375 133.100983 2164629.25 135.11676 4118340.75 145.100983 1727038.5 147.116547 2294544.75 149.096436 362716.125 149.132339 3221094.5 151.11171 669779.6875 157.101501 663135.0625 158.081116 1330875.0 159.116364 2441221.25 161.132431 1824509.0 163.111572 1198848.875 163.147705 2090181.875 165.127335 534402.875 171.116226 395012.59375 173.13208 1195285.25 175.148132 1134825.25 177.126968 2637139.75 177.163345 826219.875 185.132355 705189.25 187.148224 1382148.375 189.163361 1388188.375 191.142944 786205.125 199.148254 738964.9375 201.163467 864708.9375 203.179626 986051.9375 205.158493 672474.6875 213.16301 1601844.0 215.179703 747671.625 226.143494 522989.0 227.17897 1363434.0 229.19516 764789.5625 231.173767 513073.28125 231.211136 443055.4375 240.159698 691829.375 241.195267 1217377.0 243.210922 351502.96875 245.190659 548340.0 252.159164 985184.0625 259.205414 387288.1875 266.173676 487175.625 267.210724 358468.28125 280.191254 399163.3125 320.223022 370233.25 323.272125 5815454.0 341.283539 5165766.0 416.315186 7014228.0 537.334839 20644564.0 537.417358 635826.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016358097 PEPMASS=537.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=RBRCVGUNMKJKRR-IFQAWXPXSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358097 SCANS=669 55.054901 663104.125 59.700981 390296.0625 59.70359 782827.3125 64.117592 315522.59375 65.301224 306658.5 67.055008 1841264.875 69.070511 646537.0625 76.022087 1416779.125 76.03997 8195481.0 76.142471 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4074663.5 163.111633 2182459.75 163.147781 4019538.75 165.127319 1120930.0 165.140533 356292.96875 171.117081 1122491.375 172.097031 1196792.875 173.131897 3131849.5 175.112076 426430.25 175.14801 2932162.0 177.127304 6269990.0 177.163071 1804526.25 179.142761 849777.5625 185.132675 1323404.625 187.14798 3984093.0 189.127747 464596.28125 189.163696 3355210.25 191.142548 2880466.25 193.159424 362199.6875 199.147415 2112429.5 201.163666 2281262.0 203.179367 2317552.25 205.158813 1451126.75 212.128281 874760.375 213.163101 4424551.5 215.179718 1852788.125 217.158829 970771.5 217.194336 1559147.0 219.174759 528536.6875 224.127014 431500.21875 226.143936 1146413.25 227.179306 3284400.25 229.195801 1142932.125 231.174606 1447438.125 231.210434 1107992.625 233.190582 458188.84375 238.143311 721117.0 240.158905 1172387.75 241.195862 2063173.25 243.209488 684132.375 245.189651 1459082.25 252.158905 2009951.875 253.196121 635324.625 254.17424 804445.8125 259.205139 540477.375 266.175201 1048936.625 267.209991 989798.0625 268.192139 560421.1875 274.172394 356833.125 280.189056 1209956.0 281.22644 619436.5 292.190002 519794.34375 294.207367 630350.9375 299.274658 639392.875 300.562256 372127.5 306.205994 983928.75 320.223083 1058348.75 323.272644 15392896.0 334.235657 580955.125 341.28302 13392171.0 372.640198 417661.59375 374.297089 417157.125 398.307739 660391.8125 416.258881 692405.75 416.315369 17914218.0 537.334961 21616742.0 537.419006 747303.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358098 PEPMASS=559.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H48N2O5S/c1-17(4-9-25(32)30-15-26(33)34)21-7-8-22-20-6-5-18-14-19(31-24(16-37)27(35)36)10-12-28(18,2)23(20)11-13-29(21,22)3/h17-24,31,37H,4-16H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17-,18-,19?,20+,21-,22+,23+,24?,28+,29-/m1/s1 INCHIAUX=RBRCVGUNMKJKRR-IFQAWXPXSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358098 SCANS=670 59.865391 2518.463379 62.146191 16578.378906 62.288898 2681.381104 63.239849 2745.844727 68.864616 3056.136719 70.065643 4841.40332 77.481873 2615.671387 90.140984 2493.294922 92.549606 16202.591797 92.555832 5956.07666 98.021683 3605.99585 107.085609 3618.579346 112.075684 5783.28125 123.056267 2863.815674 130.065247 14835.019531 133.101501 4036.33252 147.116547 4964.892578 158.095734 5274.967773 174.054749 3681.745117 202.086853 8120.460938 261.810181 2807.697266 264.772278 3236.501465 390.392914 3177.281982 438.298065 44851.9375 455.324646 44768.0625 481.338318 6238.664551 484.281555 3953.078125 559.316162 302022.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016358099 PEPMASS=656.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53N3O7S2/c1-18(4-9-27(36)34-15-28(37)38)22-7-8-23-21-6-5-19-14-20(10-12-31(19,2)24(21)11-13-32(22,23)3)35-26(30(41)42)17-44-43-16-25(33)29(39)40/h18-26,35H,4-17,33H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20?,21+,22-,23+,24+,25?,26+,31+,32-/m1/s1 INCHIAUX=ZRXNFSPTIPVYQO-RUAAFYFSSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358099 SCANS=671 50.75161 2497.295166 53.17215 2232.736572 54.003891 2527.066895 74.024338 6164.661621 75.815941 3087.382812 76.039879 7985.820801 81.070236 10019.782227 83.085999 2844.777832 92.549637 14627.271484 93.070221 7685.808594 93.685493 3171.665527 95.085823 12095.337891 95.504669 3682.813477 98.704063 3304.995361 105.069946 5409.308594 107.085571 11524.976562 109.101433 9747.563477 119.085823 6413.144043 120.011559 15920.21875 121.101128 10888.022461 122.026909 19177.787109 123.11692 3971.833496 133.101288 8280.092773 135.116638 12770.243164 145.100891 7820.714355 147.116577 10141.930664 149.132355 13976.300781 151.501984 3384.008545 151.983185 31730.035156 153.999298 6581.053711 157.101364 3677.649414 158.08075 4379.874023 159.116928 9245.576172 161.132004 8943.525391 163.14801 7141.641113 165.127228 3365.210205 173.131622 7344.17041 175.14772 8069.88916 177.126984 12597.384766 187.147995 6118.631348 189.163498 5335.453125 191.142181 5238.528809 195.024857 7400.15625 204.535599 3791.552246 213.163101 5830.319336 241.030594 56284.355469 241.193161 4086.936035 323.272644 15320.635742 341.283386 12067.594727 374.798859 3945.755371 416.314697 13426.816406 535.319824 30989.023438 551.361572 4355.34082 656.335632 28066.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016358100 PEPMASS=490.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51N3O3/c1-19(5-10-26(33)32-18-27(34)35)23-8-9-24-22-7-6-20-17-21(31-16-4-15-30)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,31H,4-18,30H2,1-3H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=QZWFCNAJKQGKQC-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358100 SCANS=672 52.59684 40767.5 53.386589 21742.984375 54.485939 33877.117188 54.488701 461036.625 55.055092 31417.792969 56.904049 21864.572266 58.065971 492773.53125 61.009129 23279.244141 62.89698 19841.464844 67.054703 51092.578125 69.070473 23537.841797 69.420563 21240.96875 69.890556 25187.677734 75.092346 396826.34375 76.040024 216474.046875 79.054787 48831.421875 81.070633 202725.53125 83.086014 65910.601562 85.925682 22549.509766 92.553497 197613.75 93.070358 163116.3125 95.085983 293435.53125 101.560699 24462.996094 105.070099 85644.421875 107.085747 224367.15625 109.064056 25980.777344 109.101387 213680.078125 111.11763 25783.849609 112.076073 32266.625 119.085617 134653.203125 121.101288 255999.296875 123.080307 40786.0625 123.11692 73268.609375 131.085632 68770.257812 133.101181 245176.859375 135.11676 318356.4375 143.086044 25983.294922 145.101334 103024.570312 147.116409 169618.3125 149.096527 32394.673828 149.132095 213795.875 151.111618 55605.28125 157.101395 39161.765625 158.081146 82174.914062 159.116501 200648.453125 161.132233 106001.171875 163.111862 78770.414062 163.147903 132656.828125 171.115845 47450.003906 173.132614 92640.0 175.148544 43930.90625 177.127197 284842.1875 177.163376 50343.4375 177.63176 25907.824219 180.964249 30660.925781 185.132172 67624.820312 187.148132 95425.132812 189.163773 89980.445312 190.10585 23803.619141 191.142929 44902.265625 201.1633 60842.964844 203.179047 53946.601562 211.005005 29565.392578 211.787231 30013.757812 213.163895 82532.492188 215.178726 39457.691406 216.844254 26696.986328 217.157166 29367.523438 217.194839 36252.289062 227.180145 51439.144531 231.175385 29397.730469 241.194809 45090.136719 267.215027 35729.617188 267.756653 25005.744141 290.295654 29120.845703 309.531525 27054.230469 323.271484 130063.523438 341.284698 75874.367188 392.451569 29605.720703 398.339966 31331.865234 415.369385 58562.292969 449.326538 50478.832031 473.373322 676347.375 490.399628 8418368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358101 PEPMASS=490.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51N3O3/c1-19(5-10-26(33)32-18-27(34)35)23-8-9-24-22-7-6-20-17-21(31-16-4-15-30)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,31H,4-18,30H2,1-3H3,(H,32,33)(H,34,35)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=QZWFCNAJKQGKQC-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358101 SCANS=673 54.47744 9533.804688 54.489361 40448.0 55.054958 9266.567383 57.07074 3152.720947 58.06583 8984.461914 60.173931 2757.980713 61.94162 2997.897217 62.983181 3645.800293 64.849716 3103.035889 65.727814 3100.109619 66.919434 3882.07959 67.05513 17177.388672 69.070358 4516.617676 70.06559 4321.333984 72.044868 11140.426758 72.081444 20638.240234 75.026749 16247.435547 75.055809 14935.944336 75.08812 5982.966797 75.092361 123254.585938 76.039993 74381.367188 77.072197 3663.914307 79.054626 13823.514648 80.526672 3162.22876 81.070534 53883.308594 82.073593 6656.052246 83.050011 3889.536133 83.086197 18785.855469 84.14711 3536.684082 85.065269 10763.936523 89.107628 7104.13916 91.054817 13590.535156 92.551361 25568.208984 93.06501 4704.782227 93.070389 43811.277344 94.065567 41181.460938 94.073601 8860.838867 95.068817 10464.570312 95.085938 56292.324219 96.089363 12101.397461 96.251663 3348.555908 97.065071 5005.591797 97.101334 4949.043457 98.060791 3706.168213 98.435432 3682.737305 104.070641 5131.762695 105.070137 33842.679688 106.073441 5133.727051 107.085808 65349.867188 108.089188 12730.527344 109.064819 3687.968018 109.101379 45860.304688 110.060181 14273.235352 110.067863 3791.196777 110.104736 7059.23291 111.04422 31772.148438 111.063332 5273.414551 112.047539 7128.470703 112.076157 10036.703125 114.083412 6549.822266 114.091553 176192.203125 114.098244 3381.030273 114.099808 6394.790039 115.094803 39991.867188 117.070183 6791.212891 119.085564 43439.402344 120.089287 8899.216797 121.065102 3403.498535 121.101227 63155.269531 122.060097 39538.992188 122.104523 11924.388672 122.598244 3590.018799 123.063667 11983.038086 123.080147 12596.9375 123.116852 14205.172852 124.075546 19984.914062 125.078651 5495.593262 125.096199 7300.086914 126.099648 5213.536133 130.064804 9770.335938 130.767303 3504.871582 131.085373 20868.708984 131.108414 6068.543945 131.117813 83708.390625 132.089417 5292.272461 132.121414 23701.285156 133.060837 5062.952148 133.101105 49441.371094 134.104248 15642.90332 135.079865 6960.911133 135.116714 69284.609375 136.075394 14853.324219 136.084488 5129.908203 136.120178 17014.964844 137.079147 7631.657715 137.096207 10704.545898 138.091431 7449.836914 140.070129 19992.857422 141.07402 5488.677246 143.085571 19106.080078 144.089188 8029.362793 145.101181 29878.25 146.104355 12018.359375 147.116592 42520.070312 148.120026 11922.006836 149.095673 11313.234375 149.132355 51746.414062 150.054977 10273.932617 150.099854 5775.301758 150.135193 11577.102539 151.111572 10536.844727 156.06575 29581.878906 156.089813 4560.216797 157.068497 10824.504883 157.101593 21538.160156 158.060989 3765.006104 158.080795 29768.533203 158.104462 9181.607422 159.08284 5490.041992 159.116547 46827.730469 160.119965 15317.773438 161.095932 12453.703125 161.132111 30202.880859 162.1362 6235.712891 163.111374 26911.814453 163.148102 22839.707031 164.115799 6930.574219 164.151627 7848.030273 165.109131 3704.946045 168.044418 5290.594238 168.065353 320547.34375 168.11937 3757.88623 169.06871 135656.84375 169.100433 5237.312012 171.116501 16328.779297 172.120285 7219.09375 173.132446 23367.744141 174.135529 6868.646973 175.111496 16220.398438 175.148682 17952.613281 176.115265 15249.029297 177.12706 50271.664062 177.163986 7738.833008 178.131012 16750.169922 178.244278 3704.506836 181.100372 4574.223633 182.080246 7736.152832 183.11673 9433.045898 184.119995 4251.03418 185.132111 17170.494141 186.135986 4779.989258 187.111404 4812.000977 187.147308 20973.037109 189.12677 7263.347168 189.163544 15520.336914 190.131073 6294.787598 191.143005 12346.025391 197.132187 8161.797363 198.136429 6197.058594 199.1474 12104.983398 200.151413 8293.650391 201.128799 4427.33252 201.163879 14950.102539 202.086014 4211.692871 203.143188 6185.361328 203.179291 8235.960938 204.103134 4489.752441 204.702881 3681.831299 209.13266 10139.900391 210.136871 4962.763184 211.147629 10133.580078 212.151443 7868.494629 213.163986 16771.677734 214.168137 5307.119141 215.142212 4812.419434 215.178833 12522.803711 216.145416 5654.537109 217.159592 4717.821289 217.19519 6010.587891 219.175476 4840.158691 224.128525 7289.999512 224.150299 5553.494629 225.130798 4477.952148 225.16304 3960.410645 227.143005 5129.405762 227.178757 10430.899414 229.160172 5643.097656 229.195374 5963.418457 230.16008 4548.236328 231.174362 7128.597168 237.162033 4475.108398 238.142685 9184.061523 239.145569 4737.507324 241.194382 8085.431641 252.159332 4584.31543 253.161407 6064.588379 264.15918 5121.337402 265.162628 5345.594727 277.160339 4625.577637 280.213715 9058.539062 294.229706 4830.607422 298.22403 4968.475586 304.213531 9798.419922 312.241577 8049.162109 321.221436 10753.264648 322.224243 53841.101562 323.271881 34347.277344 339.230103 9589.783203 340.234985 55963.238281 341.284912 25875.8125 351.254272 4859.138672 358.244354 17757.509766 368.258209 6962.207031 369.26123 39888.308594 379.245758 4104.064941 387.270935 9944.224609 397.256073 38452.457031 414.261017 5074.297852 415.264252 61197.230469 416.310974 30668.236328 431.325867 7041.974121 443.295441 4272.618652 444.293518 108534.546875 448.352875 16073.185547 449.355347 21920.744141 472.184204 4608.412598 472.287537 44879.476562 490.300598 192287.40625 490.40448 1102558.25 504.416046 5650.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016358102 PEPMASS=618.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39(5)32(36-4)37-18-6-7-28(35)31(43)44/h21-28H,6-20,35H2,1-5H3,(H,36,37)(H,38,40)(H,41,42)(H,43,44)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1 INCHIAUX=AAMGFSXZEJYTCF-WQFNXDOBSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358102 SCANS=674 55.418091 12546.459961 56.827549 13991.84668 65.811813 14313.701172 67.055054 28268.203125 68.713562 38909.597656 68.717522 170246.359375 70.065903 351261.15625 71.060959 55015.460938 72.044807 24936.242188 72.077881 16353.496094 72.081543 245798.09375 76.040123 132616.9375 79.05481 27269.953125 81.07048 90429.867188 83.085907 30400.566406 88.087486 733744.6875 88.092957 29615.662109 91.338531 14988.235352 92.552612 110514.140625 93.070396 69521.351562 95.085983 119537.65625 97.076347 76143.796875 98.060493 31761.726562 105.070107 53343.605469 107.08609 142395.640625 109.101646 99908.265625 111.080421 18006.488281 112.087189 37959.070312 113.07119 24766.066406 114.102699 100329.585938 115.086884 80988.132812 116.06279 25517.107422 116.070824 370862.9375 119.08567 63518.585938 121.101227 124427.40625 123.080673 19559.716797 123.116524 29652.931641 126.754929 16399.105469 131.084488 39816.738281 133.101181 107368.851562 135.116852 183112.78125 140.118637 35687.859375 141.102051 71854.40625 142.133957 205621.953125 143.08493 20928.152344 145.100891 66346.867188 147.117294 107278.539062 149.096008 27725.632812 149.132217 143003.3125 151.111435 21631.167969 157.1008 20540.90625 158.080765 44836.949219 158.092499 148499.890625 158.118362 16613.03125 158.128708 887171.625 159.116394 105002.132812 161.132584 84045.390625 163.111725 57378.371094 163.148239 46318.558594 165.128418 24051.023438 168.112762 32324.404297 170.7164 17021.755859 173.132233 59208.570312 175.148361 50973.332031 177.127167 132693.390625 177.163422 44043.46875 179.143906 23534.251953 185.132339 26553.253906 185.533768 15285.463867 186.123535 83194.679688 187.148361 45998.285156 189.1633 41915.976562 191.143463 52798.390625 195.783707 17649.681641 199.149017 24718.380859 201.163239 45116.046875 203.149887 52325.066406 205.158844 23133.421875 213.163727 62247.921875 215.179871 28259.449219 241.195816 40986.238281 323.273468 98840.289062 341.284058 60964.476562 416.31424 33524.457031 487.389862 150656.96875 491.396027 20139.460938 529.410095 43155.082031 531.377441 104972.617188 573.401794 28818.376953 574.469482 93964.226562 618.458069 3020214.75 END IONS BEGIN IONS TITLE=CCMSLIB00016358103 PEPMASS=618.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39(5)32(36-4)37-18-6-7-28(35)31(43)44/h21-28H,6-20,35H2,1-5H3,(H,36,37)(H,38,40)(H,41,42)(H,43,44)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1 INCHIAUX=AAMGFSXZEJYTCF-WQFNXDOBSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358103 SCANS=675 55.0354 2810.378906 67.054764 3307.21875 68.717484 21402.300781 70.065788 28252.498047 70.341278 2960.68042 70.737091 3243.931152 71.061096 6776.113281 72.081558 16261.87207 76.039886 10390.223633 81.07029 10224.008789 88.082283 6500.197266 88.087463 84939.5625 92.554062 14048.030273 92.828644 3102.929199 93.070358 8375.177734 95.08593 14773.592773 96.343559 3179.517822 97.076286 7433.052246 98.060661 3592.145752 105.070251 6775.083008 107.085907 16766.949219 109.10144 7757.500488 113.071373 4070.825684 114.092339 3149.47583 115.086739 11943.242188 116.071007 40476.921875 117.258926 3065.515869 119.085587 7651.265137 121.101181 12676.163086 123.11689 4729.99707 131.085297 6665.117188 133.101212 12780.052734 135.116577 19485.076172 138.810989 3100.191162 141.102234 7123.149414 142.133682 11501.520508 144.080261 4661.473145 145.100967 8385.625977 147.116959 11542.249023 149.132538 15226.862305 157.100571 3777.605713 158.080933 5910.875488 158.092178 19552.783203 158.128662 93328.703125 159.116806 11257.668945 161.132248 8748.084961 163.148102 5215.913574 173.132248 8908.589844 175.148209 3463.447998 177.12677 15069.31543 177.164291 4721.65625 186.123917 8785.099609 187.148956 4068.968262 189.162399 3139.571045 191.142532 3714.352539 197.133514 3363.891846 199.147629 3688.938232 201.163956 5220.394043 203.15065 2865.733398 213.163696 3723.085938 215.14534 3522.916748 217.159515 3295.177246 261.685852 3653.634766 323.27359 12304.90625 487.388275 13097.5 489.885529 4436.638184 529.412659 4553.373535 531.37793 18940.023438 537.703796 3536.026123 573.398865 9923.199219 574.474792 4750.557617 618.368347 14713.258789 618.458435 366455.375 END IONS BEGIN IONS TITLE=CCMSLIB00016358104 PEPMASS=618.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O)NC INCHI=InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39-28(31(43)44)7-6-18-37-32(35-4)36-5/h21-28,39H,6-20H2,1-5H3,(H,38,40)(H,41,42)(H,43,44)(H2,35,36,37)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1 INCHIAUX=ISKUHGOYEJDJTL-WQFNXDOBSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358104 SCANS=676 55.418091 12546.459961 56.827549 13991.84668 65.811813 14313.701172 67.055054 28268.203125 68.713562 38909.597656 68.717522 170246.359375 70.065903 351261.15625 71.060959 55015.460938 72.044807 24936.242188 72.077881 16353.496094 72.081543 245798.09375 76.040123 132616.9375 79.05481 27269.953125 81.07048 90429.867188 83.085907 30400.566406 88.087486 733744.6875 88.092957 29615.662109 91.338531 14988.235352 92.552612 110514.140625 93.070396 69521.351562 95.085983 119537.65625 97.076347 76143.796875 98.060493 31761.726562 105.070107 53343.605469 107.08609 142395.640625 109.101646 99908.265625 111.080421 18006.488281 112.087189 37959.070312 113.07119 24766.066406 114.102699 100329.585938 115.086884 80988.132812 116.06279 25517.107422 116.070824 370862.9375 119.08567 63518.585938 121.101227 124427.40625 123.080673 19559.716797 123.116524 29652.931641 126.754929 16399.105469 131.084488 39816.738281 133.101181 107368.851562 135.116852 183112.78125 140.118637 35687.859375 141.102051 71854.40625 142.133957 205621.953125 143.08493 20928.152344 145.100891 66346.867188 147.117294 107278.539062 149.096008 27725.632812 149.132217 143003.3125 151.111435 21631.167969 157.1008 20540.90625 158.080765 44836.949219 158.092499 148499.890625 158.118362 16613.03125 158.128708 887171.625 159.116394 105002.132812 161.132584 84045.390625 163.111725 57378.371094 163.148239 46318.558594 165.128418 24051.023438 168.112762 32324.404297 170.7164 17021.755859 173.132233 59208.570312 175.148361 50973.332031 177.127167 132693.390625 177.163422 44043.46875 179.143906 23534.251953 185.132339 26553.253906 185.533768 15285.463867 186.123535 83194.679688 187.148361 45998.285156 189.1633 41915.976562 191.143463 52798.390625 195.783707 17649.681641 199.149017 24718.380859 201.163239 45116.046875 203.149887 52325.066406 205.158844 23133.421875 213.163727 62247.921875 215.179871 28259.449219 241.195816 40986.238281 323.273468 98840.289062 341.284058 60964.476562 416.31424 33524.457031 487.389862 150656.96875 491.396027 20139.460938 529.410095 43155.082031 531.377441 104972.617188 573.401794 28818.376953 574.469482 93964.226562 618.458069 3020214.75 END IONS BEGIN IONS TITLE=CCMSLIB00016358105 PEPMASS=618.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=dimethylarginine_3-oxo-glycolithocholate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O)NC INCHI=InChI=1S/C34H59N5O5/c1-21(8-13-29(40)38-20-30(41)42)25-11-12-26-24-10-9-22-19-23(14-16-33(22,2)27(24)15-17-34(25,26)3)39-28(31(43)44)7-6-18-37-32(35-4)36-5/h21-28,39H,6-20H2,1-5H3,(H,38,40)(H,41,42)(H,43,44)(H2,35,36,37)/t21-,22-,23?,24+,25-,26+,27+,28+,33+,34-/m1/s1 INCHIAUX=ISKUHGOYEJDJTL-WQFNXDOBSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358105 SCANS=677 55.0354 2810.378906 67.054764 3307.21875 68.717484 21402.300781 70.065788 28252.498047 70.341278 2960.68042 70.737091 3243.931152 71.061096 6776.113281 72.081558 16261.87207 76.039886 10390.223633 81.07029 10224.008789 88.082283 6500.197266 88.087463 84939.5625 92.554062 14048.030273 92.828644 3102.929199 93.070358 8375.177734 95.08593 14773.592773 96.343559 3179.517822 97.076286 7433.052246 98.060661 3592.145752 105.070251 6775.083008 107.085907 16766.949219 109.10144 7757.500488 113.071373 4070.825684 114.092339 3149.47583 115.086739 11943.242188 116.071007 40476.921875 117.258926 3065.515869 119.085587 7651.265137 121.101181 12676.163086 123.11689 4729.99707 131.085297 6665.117188 133.101212 12780.052734 135.116577 19485.076172 138.810989 3100.191162 141.102234 7123.149414 142.133682 11501.520508 144.080261 4661.473145 145.100967 8385.625977 147.116959 11542.249023 149.132538 15226.862305 157.100571 3777.605713 158.080933 5910.875488 158.092178 19552.783203 158.128662 93328.703125 159.116806 11257.668945 161.132248 8748.084961 163.148102 5215.913574 173.132248 8908.589844 175.148209 3463.447998 177.12677 15069.31543 177.164291 4721.65625 186.123917 8785.099609 187.148956 4068.968262 189.162399 3139.571045 191.142532 3714.352539 197.133514 3363.891846 199.147629 3688.938232 201.163956 5220.394043 203.15065 2865.733398 213.163696 3723.085938 215.14534 3522.916748 217.159515 3295.177246 261.685852 3653.634766 323.27359 12304.90625 487.388275 13097.5 489.885529 4436.638184 529.412659 4553.373535 531.37793 18940.023438 537.703796 3536.026123 573.398865 9923.199219 574.474792 4750.557617 618.368347 14713.258789 618.458435 366455.375 END IONS BEGIN IONS TITLE=CCMSLIB00016358106 PEPMASS=666.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=gamma-Glu-Cys_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55N3O8S/c1-19(4-10-28(38)35-17-30(40)41)23-7-8-24-22-6-5-20-16-21(12-14-33(20,2)25(22)13-15-34(23,24)3)36-26(31(42)43)9-11-29(39)37-27(18-46)32(44)45/h19-27,36,46H,4-18H2,1-3H3,(H,35,38)(H,37,39)(H,40,41)(H,42,43)(H,44,45)/t19-,20-,21?,22+,23-,24+,25+,26+,27+,33+,34-/m1/s1 INCHIAUX=XSNQZICWSWTYTG-OMTHZNJRSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358106 SCANS=678 54.91061 4552.837891 55.054901 7177.363281 55.6311 3454.700439 58.995869 5562.766113 67.054901 11682.396484 67.530403 3956.96582 68.189453 4183.024902 69.070457 4758.26416 74.041977 22092.742188 75.622772 3886.803955 76.022034 19439.158203 76.039948 46869.035156 79.054993 7912.896484 81.070503 47509.386719 83.085899 8458.132812 83.281212 3872.562012 84.040451 5215.382812 84.045013 70407.6875 85.065262 5583.785156 86.990471 8608.685547 91.054451 10307.542969 91.778412 4016.357178 92.550232 21881.150391 92.555717 8228.254883 93.070343 30946.548828 95.085907 44181.191406 101.149544 4242.386719 105.000587 20166.009766 105.070152 34248.839844 107.085693 62377.457031 109.065201 5504.277832 109.101349 38107.652344 109.263474 5125.157715 112.076134 4634.775391 119.085823 34662.148438 121.101349 59568.253906 122.027077 241234.8125 123.117126 11267.0 130.04985 127588.140625 131.085297 22461.435547 133.101273 34753.03125 135.116699 62438.792969 137.095886 5631.468262 142.032028 62515.777344 143.084946 8310.708008 145.100723 28711.880859 147.116455 44591.355469 149.096802 8022.663574 149.132507 36988.910156 151.11235 7185.419434 157.101334 10253.053711 158.08049 15824.852539 159.116638 45468.378906 161.132492 31293.652344 163.111877 23252.431641 163.147598 22658.412109 165.127579 7180.1875 169.102005 5716.912109 170.026962 6078.52832 171.116653 9524.220703 173.132553 15838.25293 175.147812 20343.685547 177.126724 43289.132812 177.163544 14458.288086 179.142883 6081.817383 183.214798 5110.912598 185.132446 6392.821289 187.147888 21703.826172 188.037231 66864.609375 189.163895 15232.106445 191.143341 17754.160156 191.180023 5894.092773 201.163818 13998.674805 203.179062 15323.568359 205.063797 5393.753418 205.157974 6654.292969 213.163498 17512.787109 215.178986 11387.616211 216.031128 7695.078125 217.194366 8855.18457 226.143814 6262.685059 227.179642 19768.068359 228.671906 5996.80957 233.059647 8889.628906 234.042755 94100.414062 238.145538 6749.022461 240.159256 5379.679199 241.195465 13546.853516 243.211136 5486.410156 251.069305 237511.03125 252.159286 7807.078125 273.11264 4516.552246 275.153015 4650.689941 303.570496 5001.06543 323.273376 52317.910156 341.28302 44635.046875 373.416138 4842.615723 416.315186 34020.363281 421.592133 5625.969238 452.741455 5334.453613 470.171295 5897.216797 470.32605 10287.649414 620.3703 6530.641602 666.376404 416070.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016358107 PEPMASS=595.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O8/c1-18(4-9-27(38)33-15-28(39)40)22-7-8-23-21-6-5-19-14-20(34-25(16-35)29(41)30(42)26(37)17-36)10-12-31(19,2)24(21)11-13-32(22,23)3/h16,18-26,29-30,34,36-37,41-42H,4-15,17H2,1-3H3,(H,33,38)(H,39,40)/t18-,19-,20?,21+,22-,23+,24+,25+,26-,29-,30-,31+,32-/m1/s1 INCHIAUX=ZPPHEXWCZYNSME-JYIKNONWSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358107 SCANS=679 53.611179 13134.34375 55.054932 20196.5 60.045071 68508.257812 64.153664 74886.59375 66.154953 66411.773438 67.054863 37622.21875 70.951759 13179.925781 72.045097 124398.617188 76.040024 138249.8125 78.572159 12584.185547 79.054771 28043.990234 80.127182 12553.99707 81.070572 105950.28125 82.145432 15453.055664 83.086067 36625.710938 84.044868 166727.328125 85.028931 60668.324219 90.055199 17347.613281 91.054817 17401.234375 92.551628 110942.851562 93.070343 105669.851562 93.797401 16103.251953 95.08596 147836.09375 96.044807 56360.035156 97.028908 39159.3125 98.060158 74944.882812 102.054993 16136.493164 105.070198 63418.410156 107.08577 161429.953125 109.101486 126269.539062 111.080566 19599.410156 112.074966 14727.563477 114.055107 37078.480469 117.069771 19142.859375 119.085739 97837.914062 119.300003 17172.410156 121.10128 182332.4375 123.116951 62875.027344 125.096184 19934.205078 126.054916 93586.875 127.038849 52049.824219 131.085587 59111.023438 133.101273 125288.703125 135.116806 213700.203125 137.096115 18026.044922 143.08577 29789.257812 144.065521 220235.4375 145.101196 95497.929688 147.116943 127022.078125 149.095612 16731.851562 149.132202 145429.828125 151.111649 53538.347656 157.101364 43277.5625 158.081558 68293.1875 159.116821 125879.46875 161.131973 111813.867188 162.065689 15603.30957 162.075928 896746.3125 162.089722 32556.998047 163.111893 63259.09375 163.147934 122792.0 171.116501 40049.339844 173.132309 64957.066406 175.148163 63173.039062 177.127151 166667.046875 177.163467 34610.109375 179.142883 27886.302734 180.086624 164519.171875 185.133286 49343.890625 187.148514 52922.398438 189.163345 76832.757812 191.143066 60818.640625 199.147903 41966.414062 201.163727 46241.839844 203.179352 48712.253906 205.159637 23507.025391 213.162628 74801.335938 215.179367 38816.71875 217.195114 27692.080078 224.127838 16249.451172 227.179398 54708.09375 229.195435 29158.585938 231.175125 29000.265625 233.188995 15542.529297 241.195572 54672.550781 245.190674 32466.990234 252.159592 20397.078125 267.210266 28321.322266 307.288635 19298.945312 323.27356 165666.046875 341.283417 164666.5 372.223022 17583.423828 416.315674 138596.5 511.350403 19730.943359 523.079834 17610.085938 541.364502 21586.419922 559.376892 29269.925781 577.289368 30698.849609 577.384155 1242638.375 577.478638 35949.933594 595.394958 1101827.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358108 PEPMASS=723.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glutathione_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H58N4O9S/c1-20(4-10-29(41)37-17-31(43)44)24-7-8-25-23-6-5-21-16-22(12-14-35(21,2)26(23)13-15-36(24,25)3)39-27(34(48)49)9-11-30(42)40-28(19-50)33(47)38-18-32(45)46/h20-28,39,50H,4-19H2,1-3H3,(H,37,41)(H,38,47)(H,40,42)(H,43,44)(H,45,46)(H,48,49)/t20-,21-,22?,23+,24-,25+,26+,27?,28?,35+,36-/m1/s1 INCHIAUX=DTJKCOSMMRAVDS-XFLDJRIUSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358108 SCANS=680 62.21487 3314.9021 68.522507 3240.654785 69.070419 3059.454102 72.720367 3161.483643 76.018372 4385.978027 76.022232 31855.632812 76.039757 10412.006836 81.070442 7466.976074 84.044907 6189.972656 92.551712 26590.222656 93.070221 9568.145508 95.085648 13343.549805 105.069817 6826.437988 107.085632 14266.339844 109.10141 7960.791016 116.016541 15532.166016 119.085297 5905.508789 121.101227 14593.689453 130.0495 13506.545898 133.100983 8747.308594 135.116364 15908.876953 142.031998 13808.533203 144.011002 11597.96582 145.100967 8194.795898 147.117142 9061.790039 149.132141 11563.004883 153.065842 5826.094727 157.101379 4307.260254 158.081635 5319.097168 159.117035 8169.644043 161.132217 7978.210938 162.021713 42095.398438 163.111328 6355.478027 163.148056 8999.689453 170.026764 8600.455078 171.116562 3943.022217 173.132004 5176.071289 175.148224 3729.379395 177.127228 6238.370117 179.048187 59085.8125 185.038132 24767.917969 185.132843 4233.73291 187.052948 4025.287354 187.147934 6228.762695 197.048889 3665.020752 199.07132 17085.138672 215.04982 4393.466797 227.180191 4202.348145 231.042923 77074.320312 233.058319 23029.628906 245.058533 9766.345703 291.064392 7417.901855 308.090393 32564.548828 323.271637 9156.064453 341.282928 9206.15332 346.894958 3774.178223 390.298767 6221.752441 416.315613 9011.920898 493.342102 7224.987305 525.316589 8406.827148 560.234009 4213.569824 658.96991 4275.130371 723.397461 50030.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016358109 PEPMASS=551.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=HPEVPSIXTDXTAM-CAEKMZJLSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358109 SCANS=681 55.055012 855453.6875 56.050049 388208.40625 57.070648 356579.59375 61.261059 2869261.25 65.915352 318857.78125 67.054993 1911337.375 69.070412 771967.5625 76.03994 8985614.0 79.054771 1753893.25 81.070473 6540059.0 83.049454 364978.75 83.086014 2232835.0 85.065353 810741.625 90.037659 8511099.0 91.054649 756475.4375 92.551697 2124943.0 93.07029 5531053.0 95.085968 8266221.5 97.064827 463996.28125 97.101547 689765.0625 105.070023 2626629.5 107.085838 7945126.0 109.064522 417961.8125 109.101357 6619407.5 111.080643 926195.75 112.07605 687663.6875 118.032059 2643023.0 119.085564 4052720.0 120.37162 366139.125 120.837868 342615.28125 121.092987 739831.625 121.101196 7829820.0 123.080658 844247.9375 123.116737 2291800.25 123.539864 396436.125 125.096077 544761.0625 131.085251 3174368.25 133.101181 5531295.0 135.116776 10171186.0 136.042419 12361356.0 137.095764 877004.375 137.131744 420553.09375 138.091553 403502.71875 143.085403 560400.5 145.101181 4459541.5 147.116638 5375343.5 149.096161 1119631.375 149.132355 8421369.0 151.112 2067301.25 157.101105 1086492.625 158.080933 3462384.25 159.116562 6597477.0 161.132233 5585850.0 163.111313 2738116.5 163.147675 5647461.5 165.126892 1274148.125 171.116516 1700709.25 172.097046 1086941.5 173.132263 3253917.0 175.147842 3667114.25 177.127151 8513774.0 177.162735 2401185.0 179.142822 576556.4375 185.132202 1783958.375 186.111969 827656.25 187.147751 3835939.5 189.163467 3701662.0 191.142838 2922265.75 191.17955 520019.90625 193.159531 586429.25 196.551697 395164.65625 198.112045 424063.75 199.147949 1955150.625 201.163773 2746531.75 203.179016 2664970.0 205.158768 2099057.5 212.12677 485910.625 213.163284 4590588.5 215.178192 2315920.75 217.159454 674480.9375 217.194901 1455400.375 219.173645 787944.5625 226.142807 755058.0625 227.178787 3797719.0 229.194733 1077563.25 231.173996 1363710.875 231.210709 835042.875 233.190323 527147.9375 238.144577 803423.25 240.159805 1061410.25 241.193832 2418312.5 243.210861 879466.125 245.190628 1176694.0 252.158981 1441457.625 253.19812 440856.71875 254.174774 1198356.75 259.205444 824723.0 266.176239 651374.3125 267.210968 1552435.25 294.205414 619825.5625 297.255493 539881.3125 299.274384 583305.5 306.206207 757933.1875 320.22348 378067.375 323.272675 12801385.0 334.235718 505287.21875 341.283142 10439807.0 416.31543 10484797.0 476.320557 771856.5 505.344299 852882.4375 551.350342 55590120.0 558.212769 405577.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016358110 PEPMASS=551.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=HPEVPSIXTDXTAM-CAEKMZJLSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358110 SCANS=682 55.054989 1144371.625 56.050159 1668468.0 57.555229 355844.34375 59.438499 381261.78125 61.11512 415605.75 61.261059 3107147.0 67.055023 2243473.0 69.04097 377944.0625 69.070534 874840.0 72.787354 369549.59375 76.03997 11714531.0 79.054787 1849244.75 81.07045 6820510.5 83.085999 1748338.5 85.065308 825934.3125 85.324051 412438.78125 90.037697 17912522.0 91.054703 996066.625 92.550346 2301246.0 93.070374 4840278.5 95.085953 9732161.0 97.065041 466034.75 97.101387 717829.875 105.070213 4241353.0 107.085831 9770492.0 109.065102 848012.5 109.101402 7200447.0 111.080963 538759.875 112.075478 620509.3125 116.456978 394375.34375 117.070168 507704.71875 117.748123 500967.25 118.032379 6762688.5 119.085617 4500070.5 121.09259 321503.1875 121.101227 9673431.0 123.080353 1018223.0625 123.116608 2101579.25 125.095573 438392.59375 131.085663 2878247.0 133.101089 6532675.0 135.08078 438458.875 135.116791 11995080.0 135.127167 490552.4375 136.042542 28992986.0 137.096008 1243672.875 137.132462 900928.875 143.085388 1233126.875 145.101074 5496759.0 147.116653 7543067.0 149.095764 767157.375 149.132339 9748310.0 151.111298 2342280.0 151.148361 562320.25 157.10112 1539413.375 158.081024 4606073.0 159.116577 7576896.5 161.132385 6307072.0 163.110916 2846966.0 163.147827 6391377.0 165.127502 1324111.875 167.404404 446969.25 170.58757 402243.96875 171.116943 1767614.5 172.096954 1704986.875 173.132202 3834356.25 175.111389 426584.03125 175.147675 3873382.25 177.127197 8368558.0 177.163116 2751303.5 179.142883 1025541.0625 185.132828 1918699.625 186.113297 576911.875 187.148026 4167484.0 189.127304 645475.5 189.163528 3919825.0 191.14325 4234747.0 193.158737 531324.5 193.389343 386768.4375 198.112244 757773.875 199.147751 1874867.125 200.127838 429980.5 201.163361 2948558.25 203.142166 694994.75 203.179428 3426829.75 205.15889 2130854.75 210.113327 503265.0 212.128082 825456.625 213.163635 4013631.75 215.178909 2836801.75 217.159012 746816.0625 217.194778 2583197.5 219.174637 1390918.75 224.127289 478836.40625 226.143677 1539402.0 227.179321 3321815.5 229.195236 1300361.5 231.174347 1623494.875 231.211105 970060.75 233.191177 666614.3125 238.144455 1047868.9375 240.158676 2069213.25 241.194061 2976781.25 243.210556 1124640.625 245.189896 2041850.0 250.143341 430400.3125 252.158722 2591243.5 253.195328 971019.875 254.174698 1867626.625 259.206665 1007599.125 260.163147 511382.25 266.175262 1601219.75 267.211182 787957.8125 268.190918 870112.5625 280.190735 1784171.0 294.20639 1202361.875 297.255615 504671.875 299.274292 1017393.9375 306.205322 1176456.5 308.221222 678060.75 320.223267 1349967.0 323.272858 22280904.0 334.237885 850182.125 341.283112 19382732.0 416.258942 1039405.1875 416.315399 20790188.0 542.0354 450302.1875 551.350769 58737848.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358111 PEPMASS=573.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H50N2O5S/c1-18(4-9-26(33)31-17-27(34)35)22-7-8-23-21-6-5-19-16-20(32-25(12-15-38)28(36)37)10-13-29(19,2)24(21)11-14-30(22,23)3/h18-25,32,38H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20?,21+,22-,23+,24+,25+,29+,30-/m1/s1 INCHIAUX=HPEVPSIXTDXTAM-CAEKMZJLSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358111 SCANS=683 50.591351 2685.031494 57.227821 2458.315918 60.828918 2946.605957 63.699909 6199.238281 63.703468 26919.875 91.294182 2750.119141 92.552887 24540.316406 92.824516 2689.259277 96.070557 2430.95752 98.021523 3359.401367 130.855713 3745.828125 148.660919 3027.526611 224.754684 3059.244385 255.232285 2986.853516 330.597748 3419.302734 438.297974 31281.884766 455.323364 67702.109375 493.33786 29917.179688 498.300415 10753.977539 501.669006 3849.876221 525.224365 3632.335205 555.320068 45660.492188 573.332031 493047.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016358112 PEPMASS=448.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45N3O3/c1-16(4-9-23(30)28-15-24(31)32)20-7-8-21-19-6-5-17-14-18(29-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,29H,4-15,27H2,1-3H3,(H,28,30)(H,31,32)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=YSDOUSVFADNSHS-CIEJEQFESA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358112 SCANS=684 55.055031 856987.8125 67.054916 2028204.875 67.707512 136624.96875 69.070541 652192.625 70.065613 223117.890625 72.081467 214010.46875 76.039978 16401001.0 76.043739 154366.203125 76.044701 185094.859375 79.054764 1795561.0 81.070518 6316211.5 81.07531 244932.453125 81.372864 154386.046875 83.049568 248329.796875 83.086151 1650771.25 85.065361 2760256.0 91.054604 1300706.875 92.550682 1035575.6875 93.064423 170965.875 93.070343 4732040.0 95.04924 235149.296875 95.085983 7319863.0 95.092087 318315.78125 97.065086 513132.46875 97.101387 535454.4375 105.070221 3524126.75 107.085808 7595897.5 109.065033 425709.59375 109.101471 6019156.0 109.108887 357143.25 111.080872 994701.375 111.116699 291118.0 112.075661 515479.28125 112.08622 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IONS TITLE=CCMSLIB00016358113 PEPMASS=448.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H45N3O3/c1-16(4-9-23(30)28-15-24(31)32)20-7-8-21-19-6-5-17-14-18(29-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,29H,4-15,27H2,1-3H3,(H,28,30)(H,31,32)/t16-,17-,18?,19+,20-,21+,22+,25+,26-/m1/s1 INCHIAUX=YSDOUSVFADNSHS-CIEJEQFESA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358113 SCANS=685 51.449638 151120.03125 55.054909 203657.9375 57.23391 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191.141342 95461.671875 201.164017 160325.296875 203.142471 98963.664062 203.180359 188554.390625 213.164017 93072.125 217.197205 111262.90625 227.178955 118835.375 231.174896 97168.890625 231.349136 79234.359375 252.159424 134940.515625 323.272888 198979.9375 341.283875 290231.21875 416.31546 184449.328125 445.342407 765459.6875 466.378204 1013605.4375 479.410767 110573.851562 489.333038 150979.0625 510.365143 126931.84375 517.893555 90040.226562 541.410278 3484539.0 541.494019 131761.34375 567.390686 237681.375 585.400146 34972128.0 586.406311 230021.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016358117 PEPMASS=585.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=methylhistidine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H52N4O5/c1-20(5-10-29(38)35-18-30(39)40)25-8-9-26-24-7-6-21-15-22(11-13-32(21,2)27(24)12-14-33(25,26)3)36-28(31(41)42)16-23-17-34-19-37(23)4/h17,19-22,24-28,36H,5-16,18H2,1-4H3,(H,35,38)(H,39,40)(H,41,42)/t20-,21-,22?,24+,25-,26+,27+,28+,32+,33-/m1/s1 INCHIAUX=FAJWNMPBURDJFJ-QPILKFCGSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358117 SCANS=689 56.070889 5769.938965 65.044434 74385.226562 76.039879 24996.291016 81.07019 15985.461914 83.060966 72898.523438 83.086327 7516.401855 83.638474 5339.079102 85.123047 5970.806152 92.54953 35859.132812 93.070221 12010.976562 95.060692 20781.470703 95.086273 15885.026367 96.068588 161980.171875 96.073189 3587.37085 97.076447 661136.5 97.081284 9194.244141 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PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358118 SCANS=690 55.055012 54895.308594 56.37035 158214.84375 56.373421 975697.3125 59.348999 25801.298828 59.443279 29302.179688 60.00351 34432.089844 67.055 164472.15625 67.058113 26698.027344 69.070633 84113.203125 75.018204 58351.9375 75.026947 11631065.0 76.035637 32271.689453 76.039963 657332.0625 79.054802 129319.117188 81.070473 575140.1875 83.086113 213003.140625 85.064934 38625.035156 91.054703 115185.585938 92.053421 389287.15625 92.548363 64845.476562 92.554359 90995.664062 93.07029 409180.65625 95.085907 651846.875 95.091476 62958.203125 105.070183 276367.625 107.085747 745561.1875 109.101357 524571.0 111.080711 44639.433594 112.07618 85305.210938 119.085861 376523.625 121.10128 659452.375 123.080437 106004.304688 123.116783 183698.671875 126.837486 48920.054688 129.069916 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(known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=ZTOQINYSKGGCMJ-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358119 SCANS=691 50.204781 16583.017578 54.373821 36716.546875 55.054901 58483.398438 56.373131 158993.375 65.00164 18509.201172 67.054932 98492.726562 69.070412 58340.003906 72.045128 222349.03125 74.097153 356103.125 76.021729 24558.035156 76.039703 51334.484375 78.784439 19940.841797 79.054443 72285.484375 80.13324 18804.017578 81.070427 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5017947.0 396.32724 124050.421875 398.27063 23908.378906 414.337036 181860.046875 416.279602 55010.867188 433.298309 24678.703125 461.354431 52616.175781 471.3591 28529.146484 489.368042 653084.125 507.360809 2832014.25 END IONS BEGIN IONS TITLE=CCMSLIB00016358120 PEPMASS=507.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=ZTOQINYSKGGCMJ-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358120 SCANS=692 56.36882 43568.316406 56.370361 98431.367188 56.373299 491427.34375 67.054993 124112.351562 69.070717 50298.496094 75.027 5343358.0 75.030777 61666.820312 75.032158 46639.09375 76.03688 38942.777344 76.040031 456517.75 80.498596 46998.929688 81.070488 363283.625 83.086052 90899.75 85.337761 59479.039062 91.054832 64326.3125 92.053322 379487.96875 92.553497 267343.875 93.070259 278510.78125 95.086067 415965.9375 95.821281 48565.585938 97.101608 53162.273438 105.070152 204318.296875 107.085823 436503.03125 109.101723 371801.8125 111.08046 71215.523438 112.068489 49537.578125 119.078773 49432.484375 119.08522 259916.65625 119.313377 53614.777344 121.101402 562717.375 123.080299 58722.382812 123.116531 70884.992188 125.926422 50020.769531 131.085754 120897.820312 133.100998 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59187.460938 280.135376 54200.167969 320.760193 62561.351562 323.272797 581910.9375 334.243317 51667.671875 336.250916 50207.652344 341.283417 460928.75 416.315155 412908.9375 507.361084 9280013.0 508.366211 90111.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016358121 PEPMASS=507.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C29H50N2O3S/c1-19(5-10-26(32)31-18-27(33)34)23-8-9-24-22-7-6-20-17-21(30-15-16-35-4)11-13-28(20,2)25(22)12-14-29(23,24)3/h19-25,30H,5-18H2,1-4H3,(H,31,32)(H,33,34)/t19-,20-,21?,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=ZTOQINYSKGGCMJ-PQTIYLFISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358121 SCANS=693 54.98951 2769.748291 55.055031 7911.966309 56.373299 11695.37793 58.029449 4754.19873 58.995739 3706.117188 66.953949 3035.264893 67.054947 19855.087891 69.070534 7238.508301 71.943947 3097.014648 72.044983 15105.469727 73.029182 4435.167969 74.096901 5110.012207 76.022003 11618.09668 76.040001 42525.855469 79.018341 7032.812012 79.054771 18630.117188 81.066032 5079.0625 81.07048 61786.734375 82.727257 3072.925537 83.08609 21930.746094 85.065262 7976.970703 85.373619 3285.849121 86.989853 3711.188965 90.03759 6047.733887 91.054749 16189.858398 91.059608 3486.403809 92.553177 24367.050781 93.070374 56820.164062 95.049377 3766.060791 95.08596 92918.59375 95.569504 3481.567627 97.101318 6208.549316 100.075996 11341.384766 102.055382 23852.164062 104.070839 9495.609375 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TITLE=CCMSLIB00016358122 PEPMASS=546.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C32H55N3O4/c1-21(7-12-29(37)35-20-30(38)39)26-10-11-27-25-9-8-23-19-24(34-18-6-5-17-33-22(2)36)13-15-31(23,3)28(25)14-16-32(26,27)4/h21,23-28,34H,5-20H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t21-,23-,24?,25+,26-,27+,28+,31+,32-/m1/s1 INCHIAUX=DYRWFSLRWXXCFY-SLAXXDHLSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358122 SCANS=694 55.05497 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1 INCHI=InChI=1S/C32H55N3O4/c1-21(7-12-29(37)35-20-30(38)39)26-10-11-27-25-9-8-23-19-24(34-18-6-5-17-33-22(2)36)13-15-31(23,3)28(25)14-16-32(26,27)4/h21,23-28,34H,5-20H2,1-4H3,(H,33,36)(H,35,37)(H,38,39)/t21-,23-,24?,25+,26-,27+,28+,31+,32-/m1/s1 INCHIAUX=DYRWFSLRWXXCFY-SLAXXDHLSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358123 SCANS=695 52.424019 11388.474609 55.054981 23210.880859 55.640091 17635.222656 56.895748 13313.978516 60.710529 37488.324219 60.713871 152471.9375 65.06456 15536.292969 65.311493 15350.77832 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181.254639 19683.039062 185.131561 16453.939453 187.14827 37926.324219 189.163406 36769.878906 201.16423 27165.576172 203.180313 25825.255859 213.163773 36499.277344 217.195969 14709.041016 227.179138 21770.984375 270.562134 16425.175781 306.954468 19818.810547 323.273376 45452.488281 341.147583 18691.101562 341.283508 50095.636719 417.32132 20966.511719 448.132965 18131.619141 471.286591 49322.269531 546.426147 2731950.5 547.427551 43064.355469 550.582947 18607.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016358124 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C 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PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358125 SCANS=697 52.596649 9199.613281 54.591991 29733.441406 54.594028 13023.164062 54.5952 20047.988281 54.598061 173580.828125 54.70314 10999.649414 55.055069 13326.082031 58.065979 197314.4375 58.64085 8880.748047 67.054863 33127.472656 69.070549 20816.291016 76.040024 233322.375 76.076393 183053.234375 78.037514 15092.532227 79.054749 37296.992188 81.066063 11099.71875 81.070503 126185.445312 83.085953 33343.796875 85.065292 21046.25 91.054733 32526.650391 92.550858 66440.546875 93.070328 101478.195312 95.085983 147953.46875 105.069939 73999.023438 107.085838 162344.59375 109.065033 20834.074219 109.101517 101896.789062 111.080711 13267.620117 112.076027 24728.390625 112.652962 9294.53125 114.091667 14582.947266 119.085793 96251.101562 121.101379 166108.75 122.843826 11939.110352 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201.163773 49506.101562 203.1427 18284.566406 203.179718 50029.550781 205.158691 29161.269531 211.147293 24683.285156 212.128891 10639.9375 213.163498 62672.683594 215.179169 56222.128906 217.158493 14188.857422 217.19519 18189.808594 224.127686 11296.575195 226.142624 22098.613281 227.179337 60599.652344 229.159698 15960.103516 229.194427 25425.199219 231.173782 34756.714844 231.210434 11788.332031 238.14328 14735.53125 239.17897 13572.287109 240.158035 18478.308594 241.194321 48391.433594 245.18988 21657.949219 252.159058 18353.107422 253.195251 12064.898438 257.187622 12069.796875 267.210266 15017.239258 281.225128 12097.785156 321.255981 13139.538086 323.27298 171860.328125 339.267365 24212.201172 341.283295 121352.820312 342.182831 10819.863281 398.34256 22895.658203 414.299866 11785.510742 416.313507 118867.421875 416.358978 10933.379883 431.322845 14875.761719 450.302277 13291.612305 473.373962 173276.984375 491.388245 3033281.75 491.528046 29378.564453 492.384216 12696.302734 END IONS BEGIN IONS TITLE=CCMSLIB00016358126 PEPMASS=504.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53N3O3/c1-20(6-11-27(34)33-19-28(35)36)24-9-10-25-23-8-7-21-18-22(32-17-5-4-16-31)12-14-29(21,2)26(23)13-15-30(24,25)3/h20-26,32H,4-19,31H2,1-3H3,(H,33,34)(H,35,36)/t20-,21-,22?,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=GSZOVGMFHIJRBZ-PXUBYXIISA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358126 SCANS=698 55.05497 265193.9375 56.15453 388269.90625 56.157589 2772224.0 57.070541 128698.820312 62.02219 76608.195312 67.055077 474274.3125 69.070587 178753.96875 70.06575 102232.039062 70.457207 84867.5 72.081413 852466.75 73.084908 136433.578125 76.035568 130749.546875 76.03997 2781928.25 77.043358 158815.34375 79.054771 431655.9375 80.057953 109047.789062 81.070396 1375495.625 82.073761 429133.4375 83.086113 490738.8125 83.963463 83267.414062 85.065231 340241.96875 89.107841 12777954.0 90.105003 331442.40625 90.110947 1887255.75 91.054764 263696.8125 92.551971 549932.3125 93.07032 1184912.25 94.073479 311327.15625 95.080139 188340.859375 95.085953 1977864.125 96.089378 659767.75 97.101913 97278.820312 99.062263 104948.609375 105.070038 953281.5 106.073624 344554.40625 107.08577 1955621.75 108.088982 700958.625 109.101463 1568819.125 110.104698 520497.71875 111.080879 174609.15625 112.075752 195185.765625 117.070038 123561.226562 119.085663 930812.5625 120.089043 407570.09375 121.101288 2056015.375 122.104736 584786.4375 123.080391 186986.8125 123.117027 546205.0 124.084244 90798.554688 124.120857 112244.835938 125.096947 124537.914062 126.352509 245533.671875 131.085297 473362.03125 132.088791 208428.3125 133.101135 1374210.625 134.104538 429084.25 135.116776 2285735.75 136.120163 1112247.375 137.095779 139348.890625 137.132263 158726.09375 138.091003 144491.890625 138.100418 89173.101562 143.085632 144388.640625 144.090057 115562.867188 145.101059 979832.125 146.104675 467949.90625 147.116653 1278699.125 148.120087 585431.5625 149.096466 118233.125 149.132294 1679541.125 150.099594 149256.25 150.135544 859723.0625 151.112183 344581.4375 152.116379 103569.203125 157.10112 243458.125 158.080948 862967.25 158.104767 159055.609375 159.084442 181330.34375 159.11644 1222051.25 160.120377 788533.1875 161.095367 115907.757812 161.132355 1076594.25 162.135864 571728.3125 163.111557 616728.25 163.148087 837628.125 164.114883 215658.734375 164.151505 694862.6875 165.126923 202258.453125 166.131424 93602.375 171.116989 269406.25 172.096573 202820.03125 172.120316 250369.484375 173.132492 612082.9375 174.135986 406558.125 175.147552 542427.9375 176.151276 504728.09375 177.127121 1282258.0 177.163483 460112.375 178.130676 925035.0625 178.167297 222612.296875 184.096863 123048.617188 185.131851 250507.375 186.135895 228238.5625 187.14827 605605.75 188.151108 537861.5625 189.163605 690836.0 190.167114 497543.125 191.142975 421295.6875 192.146255 325326.0 193.159149 122539.476562 199.147461 257335.953125 200.151962 331912.90625 201.163635 414711.65625 202.16745 318877.53125 203.179092 377014.6875 204.18309 340431.125 205.158295 133783.0 206.162704 194594.140625 208.176865 109011.226562 213.163498 595000.875 214.166656 585523.0 215.17955 349148.34375 216.183197 302167.15625 217.195343 215338.328125 218.162476 179620.0 218.198929 262310.53125 220.177994 106641.9375 227.178955 365718.03125 228.182724 465848.46875 229.193832 182810.375 230.198166 111456.289062 231.174576 314651.90625 232.177307 264906.1875 232.213654 113682.375 240.159225 190600.96875 241.195297 360738.71875 242.197784 397642.15625 243.210388 95006.75 244.214523 141229.1875 246.193115 155940.953125 252.159607 166489.328125 253.195633 106677.375 256.213318 143459.109375 268.215546 162177.953125 323.27298 604485.6875 324.276062 2483426.5 335.239899 143311.90625 341.28244 504495.96875 342.286591 1613860.625 357.301422 92306.179688 374.327026 140637.96875 399.307526 126420.273438 416.315582 264851.28125 417.319305 1126543.5 430.387085 159915.5625 431.332611 151921.390625 432.329559 856800.5625 448.348724 504430.59375 449.35556 3165398.75 449.419434 131560.34375 487.406921 139573.390625 505.26535 342737.15625 505.418488 53940844.0 505.538544 248095.046875 505.574097 331032.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016358127 PEPMASS=577.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=GPZCMYHYMDHVHX-FGMYFLFPSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358127 SCANS=699 52.788769 2380.0625 55.054821 2476.7146 62.15007 16709.013672 76.039719 13135.980469 81.070183 6485.704102 84.081146 4012.949219 91.054588 3003.367188 92.553253 18866.953125 93.070152 10020.303711 95.085747 8845.333008 105.070061 8223.260742 107.085457 13762.391602 109.065361 4163.006348 109.100983 5081.667969 109.900047 2999.096924 117.069908 4671.424316 118.065689 3152.310547 119.085281 11115.172852 121.101143 12667.166992 123.080544 4858.577637 128.050339 2948.415527 130.064972 37674.980469 130.08606 15007.478516 131.085083 9590.800781 132.080246 8536.764648 133.101624 15357.205078 135.116455 10389.231445 143.073303 6090.567871 143.085587 9608.701172 144.080688 101250.289062 144.092026 4391.834961 145.100708 14151.141602 146.059906 136195.140625 146.0961 15923.916016 147.116638 12278.491211 149.094604 4024.142334 149.132492 6037.530273 157.100769 11950.047852 158.059753 7615.47998 158.096146 3749.243652 159.116119 13598.270508 160.075729 15307.516602 161.132278 10833.567383 163.111206 8641.150391 170.059616 25617.820312 170.095856 9498.106445 171.11615 7018.42627 172.075485 23709.46875 173.131897 7834.398926 175.111526 3754.526611 175.148071 3651.78418 177.126938 12744.444336 182.095703 4562.960449 183.116684 4824.947266 184.074997 5024.301758 184.111145 3488.409424 185.132233 9563.462891 185.459641 3138.813965 186.091263 16703.714844 187.148315 4388.99707 189.127884 3469.457031 198.091537 32120.878906 199.148087 5192.271973 200.106384 10036.963867 205.515717 3169.79834 211.147217 5240.12793 212.105576 3562.446289 213.164185 5654.699219 215.143677 3955.847412 222.127365 4146.160645 225.16449 5144.020996 227.143341 3656.059326 236.141968 3381.508301 237.163513 3529.564209 238.121414 3727.585205 246.957626 3218.764893 281.224548 2916.140381 336.439331 3466.321045 337.251221 6086.833008 353.245148 4434.498047 386.529633 3327.908203 466.306396 11996.744141 484.318878 37511.78125 502.330292 17082.730469 531.341675 3253.72583 541.341614 18324.136719 559.352478 302761.65625 577.361023 43549.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016358128 PEPMASS=577.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=GPZCMYHYMDHVHX-FGMYFLFPSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358128 SCANS=700 55.055038 18123.003906 64.151718 73336.421875 67.054802 43074.082031 69.070587 18645.189453 73.011337 290903.65625 76.036163 18841.087891 76.039978 205122.21875 76.196022 10354.661133 78.248787 11197.102539 79.05481 38816.644531 81.070457 150314.25 81.291611 11159.412109 83.086014 28395.662109 85.064949 11861.321289 91.054619 30061.109375 92.552338 75638.789062 93.036713 11825.365234 93.070503 106968.039062 95.08593 165670.609375 97.065117 12145.599609 97.101433 16449.554688 101.517059 11773.301758 105.070251 111052.382812 107.085823 190147.8125 109.065063 16034.764648 109.09507 16284.503906 109.101463 127666.789062 111.080353 22271.681641 112.07592 17641.306641 119.085777 105867.25 121.10125 193926.890625 123.080498 19005.566406 123.11676 50443.617188 125.096336 16118.681641 126.091873 12711.360352 131.08551 68886.257812 133.101074 130339.257812 135.11676 274413.875 137.095978 31621.5 137.132217 20065.478516 137.520493 13714.914062 138.091522 17231.341797 140.626068 12007.78418 143.085083 24066.003906 145.019485 19497.453125 145.031647 1104768.875 145.101288 118978.09375 147.116623 163806.625 149.095963 20766.726562 149.132217 176504.359375 151.111359 43637.910156 153.892349 14270.916992 157.101089 34824.167969 158.08075 90349.429688 159.116425 151905.84375 161.132019 140163.421875 162.058029 375030.21875 163.11171 67952.015625 163.147949 139036.921875 165.127457 36944.457031 171.116531 60675.078125 172.095993 25596.761719 173.132263 82919.429688 174.60231 12156.25293 175.111877 17678.449219 175.147781 78996.882812 177.127335 173952.21875 177.163879 44683.488281 184.097183 14165.265625 185.132477 45286.527344 186.113052 17302.847656 187.148132 78612.640625 189.127914 19675.189453 189.163651 86395.140625 191.142517 60310.683594 199.148331 50251.40625 201.163101 72125.398438 203.179977 63815.65625 205.158936 32884.535156 213.163528 130678.882812 215.179642 41941.652344 217.15834 20092.111328 217.195465 54395.683594 225.161484 14218.985352 226.143661 26626.365234 227.17952 84042.367188 229.195175 31949.246094 231.174591 30453.005859 231.210281 28074.703125 238.143768 25341.625 239.179047 13383.868164 240.159485 25119.005859 241.195267 80488.351562 243.21109 25936.066406 245.190201 32094.492188 252.160599 26959.865234 253.194595 18839.630859 254.174484 16126.751953 259.206604 19056.664062 266.174652 28512.4375 267.210388 15815.347656 322.241211 17587.109375 323.272827 280376.5625 334.238159 16478.621094 341.283417 258441.5625 370.749634 14067.961914 416.314941 279508.15625 426.917023 14947.967773 433.342682 128098.195312 577.366028 1327428.625 578.368469 47477.085938 586.659546 12311.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016358129 PEPMASS=577.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_3-oxo-glycolithocholate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H52N2O5S/c1-5-16-40-19-27(30(38)39)34-22-12-14-31(3)21(17-22)7-8-23-25-10-9-24(32(25,4)15-13-26(23)31)20(2)6-11-28(35)33-18-29(36)37/h5,20-27,34H,1,6-19H2,2-4H3,(H,33,35)(H,36,37)(H,38,39)/t20-,21-,22?,23+,24-,25+,26+,27+,31+,32-/m1/s1 INCHIAUX=GPZCMYHYMDHVHX-FGMYFLFPSA-N PUBMED=3-oxo-glycolithocholate_P8_A5_batch5.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358129 SCANS=701 52.477001 20059.773438 55.05526 21733.246094 62.587929 17934.837891 64.148781 19481.306641 64.151711 64865.460938 67.054787 86683.875 69.070473 32071.449219 73.011337 664108.8125 76.036171 37585.886719 76.039978 395519.875 78.676567 20949.462891 79.054611 65118.953125 81.070511 296607.40625 83.085999 69687.75 85.065262 35979.972656 86.990753 20574.003906 91.054497 71929.804688 92.285393 24596.3125 92.550117 184771.125 92.556351 32284.029297 93.070389 195013.8125 95.085953 370816.3125 97.064903 26548.689453 97.101799 30491.646484 102.824341 24285.146484 105.070084 123494.546875 107.085876 322059.21875 109.101448 276423.5625 111.080368 51709.449219 112.075653 36540.378906 119.08577 201817.4375 121.064667 24746.339844 121.10128 400871.5 123.080612 56602.664062 123.116814 80136.898438 131.085144 138801.359375 133.101013 252783.15625 135.079681 28676.589844 135.116531 448902.96875 137.096893 43122.398438 143.084961 32684.646484 145.019852 50959.175781 145.031601 2429100.0 145.100937 222641.546875 147.116577 288552.5625 149.095901 57597.546875 149.132416 381121.09375 151.111755 96757.710938 157.101273 58335.097656 158.081253 165186.546875 159.116653 300461.46875 161.132202 255911.40625 162.058075 807383.0625 163.111313 169896.28125 163.148163 207371.359375 165.127319 58877.570312 171.11673 97032.765625 172.095993 42184.105469 173.132309 174455.1875 175.147354 115802.023438 177.127136 331725.1875 177.163513 112065.640625 179.14267 42652.148438 185.132156 65244.089844 186.113174 28364.087891 187.147781 178055.71875 189.127701 28086.882812 189.163681 178911.65625 191.143295 134759.703125 199.148026 103193.570312 201.163605 98900.070312 203.179123 128061.078125 205.15831 33867.027344 213.163116 178972.9375 215.179337 99342.023438 217.159225 33599.976562 217.195206 69027.0625 219.174179 52963.898438 226.143753 53351.847656 227.179337 150216.171875 229.194839 55830.859375 231.173782 48413.964844 231.210785 27709.476562 238.144562 39756.832031 240.158417 45771.648438 241.194992 106079.4375 243.210403 34602.769531 245.189789 59728.304688 252.159302 83448.46875 254.173721 46398.910156 266.177032 37440.171875 294.206512 30311.191406 299.275055 27245.144531 306.20575 70439.929688 308.222687 31509.810547 320.223511 55195.882812 323.272644 572269.8125 341.28302 481213.5625 416.31488 495970.90625 577.230957 37422.625 577.365967 1378393.75 END IONS BEGIN IONS TITLE=CCMSLIB00016358130 PEPMASS=537.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O INCHI=InChI=1S/C29H48N2O7/c1-15(5-8-24(34)30-14-25(35)36)19-6-7-20-26-21(13-23(29(19,20)4)31-16(2)27(37)38)28(3)10-9-18(32)11-17(28)12-22(26)33/h15-23,26,31-33H,5-14H2,1-4H3,(H,30,34)(H,35,36)(H,37,38)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,26+,28+,29-/m1/s1 INCHIAUX=XBVLHYYASNVIQW-QAXKPZBJSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358130 SCANS=702 50.120541 1894.711182 52.453129 2444.54541 56.238091 2202.282227 60.044979 6221.092773 76.03968 7816.730957 78.870064 2544.083008 81.070282 7026.193359 83.235764 2523.378662 85.579849 2682.924316 88.039948 5090.375488 90.055267 5253.9375 92.549561 9743.882812 93.07016 3557.988037 93.612091 2479.079102 95.086113 6464.502441 99.859421 2521.736572 105.069832 8674.055664 106.050034 29853.9375 107.085457 9422.708984 109.101013 4402.655273 116.698097 3151.826172 119.085373 9337.736328 121.101021 9489.425781 131.085129 5019.445312 133.101074 11669.819336 135.116486 8266.509766 145.100952 9239.15625 147.116531 14762.731445 149.132156 8673.767578 151.11113 3469.253174 154.729141 2972.726562 157.100159 4779.062988 158.080582 10293.554688 159.116119 12093.006836 161.132034 12617.894531 163.111679 5130.075195 163.147629 3729.900879 169.101334 3457.737793 173.131851 5720.158203 175.111252 3807.052246 175.147507 11963.260742 175.264282 2833.044189 177.127914 5057.567871 185.133331 4347.405273 187.146774 4815.279297 189.128067 4905.693359 189.161652 3345.66748 191.143158 3181.043457 199.147263 3578.166748 201.163452 11050.645508 204.893555 2988.929443 211.147751 5812.207031 213.162552 5877.509766 215.178741 5761.819336 227.178696 3946.980469 229.197998 2993.614014 252.159897 4933.191895 291.176514 3126.80249 321.256805 8568.435547 339.270355 13689.71875 345.869171 2817.492676 412.282623 3228.601807 414.301636 15859.293945 443.811127 2865.164307 497.11734 3563.436768 501.329224 4204.120117 519.015686 3193.607178 519.343994 7551.787598 537.351929 55105.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016358131 PEPMASS=523.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C INCHI=InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 INCHIAUX=CVDFIIWFAQBVMT-QELCVLDUSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358131 SCANS=703 56.17614 24527.537109 58.26144 27626.882812 76.039787 194867.6875 81.070183 78260.75 88.010063 25499.990234 91.054413 50887.699219 92.553833 155737.421875 93.070007 69483.664062 95.085709 129819.921875 105.070053 150314.734375 105.613358 28311.664062 107.085693 165017.453125 109.10125 70243.351562 111.138786 31397.939453 112.039642 34482.972656 112.075562 119163.460938 114.054779 268345.375 117.070778 57488.226562 119.085762 195574.375 121.10112 72163.648438 121.616043 38024.074219 123.080383 83709.179688 125.096008 60973.542969 129.069946 57633.539062 131.085083 101343.570312 133.060623 688775.875 133.100922 148667.3125 135.116394 52319.203125 138.147446 31491.386719 140.069916 41522.300781 143.085342 183692.78125 145.101257 243373.453125 147.116562 147110.984375 149.943054 35960.074219 150.057983 42992.464844 155.084793 95136.976562 156.093552 35607.265625 157.101013 217538.453125 159.116852 200257.625 161.132187 68658.796875 167.083557 33273.632812 169.1008 164330.03125 171.116257 174104.46875 171.43158 38816.253906 173.132156 98323.101562 175.14679 39336.84375 181.1008 67172.117188 183.116653 173433.71875 185.131729 152361.828125 187.111572 49520.207031 187.147888 88978.617188 189.163162 39781.46875 193.101547 36867.230469 195.115875 122582.75 197.132355 136325.5625 199.148315 203460.625 201.16275 121678.921875 209.132217 552235.75 211.147888 272659.15625 213.163345 296277.96875 215.101913 138165.0625 215.178818 38508.875 223.1465 162283.015625 225.162949 225846.046875 227.142563 254053.640625 227.178452 113882.945312 229.159454 87695.929688 235.148254 57100.765625 237.162659 126831.28125 239.179062 141554.703125 241.15799 76285.96875 241.19397 37993.964844 243.174042 76292.539062 251.179184 116760.5 253.194214 67130.414062 255.173279 96582.234375 263.177887 96918.359375 265.193329 38285.253906 277.19516 71179.890625 281.191437 42701.707031 281.22345 35422.0 283.240143 37954.890625 293.225616 386010.0625 295.204865 182928.9375 295.24118 327781.4375 309.222565 34566.503906 309.256989 84449.921875 311.233582 74997.507812 319.240997 1011123.375 321.252533 37689.527344 335.234955 71588.273438 337.209259 37869.9375 337.251556 1957823.0 337.293335 62985.464844 348.021088 35071.199219 355.261108 56636.769531 366.278381 428273.25 366.984802 35768.003906 394.220123 73415.234375 394.273071 2319844.75 394.326782 59069.703125 412.283997 601785.8125 430.287354 36083.675781 451.292847 61591.746094 469.305664 672758.0625 487.315979 136745.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016358132 PEPMASS=523.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C INCHI=InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 INCHIAUX=CVDFIIWFAQBVMT-QELCVLDUSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358132 SCANS=704 50.002972 2257.466797 53.73362 2109.475586 56.14695 3198.85498 60.785332 2526.052734 69.713997 2626.028076 70.767227 2550.677979 73.759933 2312.539551 76.039688 8662.792969 81.07045 3468.027588 91.054497 3485.458008 92.551514 15568.21582 95.085892 4329.76416 105.06971 4727.143066 107.08567 5531.075684 114.055069 4548.695312 119.085564 7837.036133 121.101143 4869.23584 128.071045 3448.163818 131.08519 5679.956543 133.100983 6805.269043 135.116776 4679.255859 143.084732 3316.792725 145.100677 5330.618652 147.116425 8640.026367 155.08577 2877.690918 158.080826 6301.474609 159.116226 9414.508789 161.131592 8127.065918 161.144638 2737.29126 163.110748 4475.842285 171.116287 4305.348145 173.132095 3014.755127 175.111435 3167.04834 189.127045 3336.712891 201.164795 3578.271973 209.131516 5375.166992 211.14856 3372.658936 227.144104 3154.927734 257.186493 3394.773438 268.030945 3358.736572 319.241852 5118.868164 337.251251 7638.259766 345.631165 3044.766602 387.903381 2708.181885 399.345306 3278.720215 400.407654 2912.056641 412.282104 14447.417969 430.294006 5298.658691 469.006104 3231.893799 487.316467 25081.705078 505.325653 48527.394531 523.337646 38055.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016358133 PEPMASS=545.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C INCHI=InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 INCHIAUX=CVDFIIWFAQBVMT-QELCVLDUSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358133 SCANS=705 50.255989 5487.645996 57.53772 5857.043457 58.58955 10133.333008 60.590851 106191.890625 92.546532 12066.688477 92.552383 55482.082031 98.021713 21339.080078 124.947304 6250.81543 130.142502 5936.909668 135.47551 6976.151855 140.696564 6878.758301 155.042496 29172.0625 251.563446 7661.387695 266.077148 6781.331543 281.296234 6502.016602 345.254089 8296.475586 413.264679 18598.251953 452.27594 23294.662109 453.865692 7565.654785 470.287323 82441.5625 488.300812 24075.009766 501.699249 7262.039551 509.30014 33597.796875 527.30835 194887.71875 545.318787 1939589.875 546.322144 31602.263672 END IONS BEGIN IONS TITLE=CCMSLIB00016358134 PEPMASS=540.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NCC(=O)O)[C@]12C INCHI=InChI=1S/C28H46N2O7/c1-15(4-7-23(33)30-14-25(36)37)18-5-6-19-26-20(12-22(28(18,19)3)29-13-24(34)35)27(2)9-8-17(31)10-16(27)11-21(26)32/h15-22,26,29,31-32H,4-14H2,1-3H3,(H,30,33)(H,34,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,22?,26+,27+,28-/m1/s1 INCHIAUX=CVDFIIWFAQBVMT-QELCVLDUSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358134 SCANS=706 52.14468 10762.634766 52.868889 6503.780273 54.984291 5953.684082 55.08506 6017.304688 57.975491 6838.94873 59.348591 6828.455078 68.050217 7182.171387 70.422173 7314.629883 76.03997 49553.125 81.070213 14524.348633 92.548721 36827.398438 92.555107 19480.498047 93.070053 22794.128906 95.085564 20102.927734 99.776314 6844.58252 105.069962 23652.375 107.085747 42487.8125 108.08976 7646.975098 109.101189 19076.560547 112.039436 15238.637695 112.075569 19153.703125 114.055122 77693.445312 117.069611 9703.507812 119.085449 47519.824219 121.101242 21620.460938 121.295776 9111.474609 123.080521 13733.192383 125.095917 14601.178711 131.084991 28507.160156 133.060532 135115.578125 133.100845 30559.660156 143.084961 31017.771484 145.100937 41263.734375 147.116516 26056.941406 155.084854 15859.818359 157.100861 59557.089844 159.116119 45360.234375 161.132141 19087.410156 169.100311 29721.605469 171.116531 39648.664062 173.13205 18934.728516 175.110245 12106.930664 181.100418 11876.518555 183.116287 28571.730469 185.132004 45802.730469 187.147141 18576.525391 195.116318 15553.225586 197.132263 27893.134766 199.147827 48238.742188 201.163574 17239.144531 209.131973 122466.65625 211.148239 56131.816406 213.163116 54635.578125 215.102097 30238.988281 221.131027 8070.123047 223.147797 42693.835938 225.162384 41379.902344 227.142776 68493.8125 227.178467 30861.236328 229.157806 24902.861328 237.163208 30053.955078 239.178452 29063.681641 241.157837 16657.294922 241.194931 9366.908203 243.174301 12944.173828 249.163055 12471.40332 251.179016 12581.277344 253.193237 11748.698242 255.173218 26907.359375 263.178802 28058.40625 265.192413 13544.138672 277.193817 14340.450195 281.225922 8076.975586 283.205963 8085.072266 283.239502 17289.822266 293.224884 74584.8125 294.231445 7683.934082 295.204498 54791.527344 295.240814 67710.34375 309.259003 12175.382812 311.235291 19155.257812 319.241211 202018.578125 335.23703 17125.439453 337.251709 390665.40625 355.262238 31741.222656 363.245148 11003.261719 366.278229 74004.695312 394.273224 527539.25 394.311951 9165.203125 394.326202 12805.40625 395.273651 7877.999512 412.228882 11135.642578 412.283539 197710.953125 430.288483 9551.035156 469.30542 202567.75 487.313995 107599.632812 505.324677 18117.628906 523.341064 9414.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016358135 PEPMASS=622.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O INCHI=InChI=1S/C33H55N3O8/c1-17(2)30(31(43)44)36-27(40)15-34-25-14-23-29(24(38)13-19-12-20(37)10-11-32(19,23)4)22-8-7-21(33(22,25)5)18(3)6-9-26(39)35-16-28(41)42/h17-25,29-30,34,37-38H,6-16H2,1-5H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44)/t18-,19+,20-,21-,22+,23+,24-,25?,29+,30+,32+,33-/m1/s1 INCHIAUX=WQURHIPGYVDBMZ-BRVKPXNBSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358135 SCANS=707 55.838589 2567.611328 58.46138 2126.095947 59.0061 2453.577637 59.92886 2959.324951 60.71059 2625.871582 72.081482 6331.472656 73.151672 3099.185547 87.731369 2943.904297 92.550247 17120.652344 107.085411 4047.552979 118.086487 7253.537109 118.233887 3284.524414 124.261078 2908.766113 129.102234 19611.050781 159.11615 4728.962402 175.108047 18825.503906 213.163757 3467.037109 331.980774 3757.479492 337.251282 6250.285645 410.045258 3206.085693 412.280884 4595.847168 604.39032 8500.148438 622.406311 37556.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016358136 PEPMASS=603.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3cnc[nH]3)C(=O)O)[C@]12C INCHI=InChI=1S/C32H50N4O7/c1-17(4-7-27(39)34-15-28(40)41)21-5-6-22-29-23(31(2)9-8-20(37)10-18(31)11-25(29)38)13-26(32(21,22)3)36-24(30(42)43)12-19-14-33-16-35-19/h14,16-18,20-26,29,36-38H,4-13,15H2,1-3H3,(H,33,35)(H,34,39)(H,40,41)(H,42,43)/t17-,18+,20-,21-,22+,23+,24?,25-,26?,29+,31+,32-/m1/s1 INCHIAUX=ANSXLOMBHHVAIB-DXCFMWHGSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358136 SCANS=708 76.039871 3092.449463 77.259628 2697.876953 92.548073 6477.188477 92.554176 10663.865234 95.060707 4456.95166 95.08638 2939.711914 110.071487 85482.953125 110.07917 3729.273682 121.10067 3058.096436 124.061417 3077.468994 125.555038 3152.993652 139.171677 3259.90918 145.101608 4056.521484 156.076553 164996.921875 158.081467 5040.20166 171.297623 2902.388916 199.149628 3811.579346 213.162033 4845.265137 261.505768 3327.586426 264.650055 3557.168945 274.297394 3118.752197 337.252167 6898.132324 412.283173 10025.118164 489.320679 3926.121094 603.375183 21943.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016358137 PEPMASS=597.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O INCHI=InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=UXYGKLAQCNGMIF-OCACPONQSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358137 SCANS=709 52.72406 3033.079102 55.054871 3993.411865 55.0797 2780.165527 56.049969 3833.244385 59.222462 2457.519531 59.663509 3086.954346 66.372681 5350.61084 70.400009 2788.064941 74.574211 2762.409668 76.039948 18126.488281 79.054581 7675.685547 81.070198 12196.361328 90.037659 44243.699219 91.054443 3902.788818 92.550789 19860.066406 93.07003 9009.335938 94.612442 3061.955322 95.085876 13243.950195 97.962852 2806.930908 100.021767 11506.161133 105.069977 14269.166992 107.085701 18649.154297 109.101097 13071.770508 109.446838 3245.748047 112.075859 3145.490479 118.032387 23483.019531 119.085609 24520.238281 120.080803 73214.101562 121.100929 14166.754883 123.080254 4116.95166 129.069183 3816.322266 131.085358 14911.446289 132.047745 17870.398438 133.101273 21229.927734 135.116241 14841.146484 137.095917 3336.271484 141.160934 3078.237061 143.08519 11831.707031 145.100937 22909.859375 147.116562 26576.677734 149.132278 11678.94043 150.05809 81580.273438 155.085144 5400.328125 157.101196 19688.75 158.08075 20190.589844 159.116867 33383.832031 161.131973 20273.914062 162.993057 3695.492676 163.111359 11243.000977 163.147552 4725.263672 166.085876 54754.722656 169.1008 10837.65918 171.116226 10386.793945 173.132416 12767.706055 175.111404 7573.430176 175.147675 10697.87207 177.126877 13039.185547 183.115906 16766.814453 185.094757 4357.463867 185.132233 16888.828125 187.110779 3491.485596 187.147263 8725.582031 189.126678 7334.498047 194.108521 3863.991455 195.116455 5000.813477 197.13208 10762.076172 199.14772 26168.578125 201.163239 12722.334961 209.131805 36105.203125 211.147583 14633.326172 213.125732 5157.81543 213.163193 16210.266602 215.142746 4659.45166 215.17894 3992.804932 223.146805 7152.40625 225.163376 11338.868164 227.1427 23831.474609 227.178543 10181.908203 228.504547 3586.838867 229.158798 6522.368164 237.163406 7086.371094 239.178909 10326.62207 241.193008 4060.609863 243.175034 3934.769043 263.178436 5088.608887 277.193909 3469.18042 293.224579 5743.312012 295.240112 3258.138672 297.257233 3940.648193 309.257202 4207.679688 319.240784 27572.345703 321.255219 4057.913086 337.252258 32585.683594 339.26593 9684.919922 412.284851 32101.304688 414.301575 4708.490234 551.379272 4225.498047 561.334045 40677.199219 579.343445 34229.023438 597.37146 112078.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016358138 PEPMASS=597.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O INCHI=InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=UXYGKLAQCNGMIF-OCACPONQSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358138 SCANS=710 69.538017 2666.05835 73.898933 2559.254883 76.039703 10315.246094 81.070343 4890.65625 84.301697 3034.796631 88.089912 2639.434326 90.037567 23568.738281 92.551277 25211.171875 95.085739 6141.486328 100.021477 4668.811035 105.069603 4896.977051 107.085533 7561.230469 109.10112 5061.731445 118.03212 3826.545654 119.085602 8416.496094 121.101097 4392.603516 131.085129 8485.113281 132.047424 10483.774414 133.101166 6225.679688 143.085205 6701.296875 143.84198 2848.544434 145.100861 9633.305664 147.11705 6057.382812 149.131485 3615.784912 150.057999 47984.347656 157.101059 8119.727539 158.081207 9633.149414 159.116379 9601.890625 166.052979 11880.00293 167.742981 3003.126221 169.100937 4347.656738 171.116394 4525.124023 172.735443 3099.92334 172.933868 3082.481689 173.133133 5260.986328 183.116074 8019.869629 185.131989 8002.158203 187.147598 3888.439209 197.13205 5922.599609 199.148087 16953.923828 209.132202 18638.65625 211.147568 5174.599609 213.163757 5663.052734 223.146637 3092.099609 225.162689 4336.453613 227.142441 11184.739258 227.178864 7584.839844 229.160248 3842.356689 239.179352 4728.931152 241.158936 3174.318848 319.241608 17632.251953 337.251221 25515.984375 412.283844 31780.976562 442.33371 3099.061523 561.332886 6660.582031 579.343994 10864.404297 597.356384 36372.34375 619.390991 3370.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016358139 PEPMASS=597.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12C)C(=O)O INCHI=InChI=1S/C31H52N2O7S/c1-17(5-8-26(36)32-16-27(37)38)20-6-7-21-28-22(30(2)11-9-19(34)13-18(30)14-24(28)35)15-25(31(20,21)3)33-23(29(39)40)10-12-41-4/h17-25,28,33-35H,5-16H2,1-4H3,(H,32,36)(H,37,38)(H,39,40)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,28+,30+,31-/m1/s1 INCHIAUX=UXYGKLAQCNGMIF-OCACPONQSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358139 SCANS=711 56.345051 2491.619141 63.799751 2483.352783 76.03978 5338.513672 81.070473 4871.20752 81.602951 2542.837646 83.678352 2615.148926 90.037712 14200.175781 92.548813 10467.938477 92.555077 5709.095703 100.022293 6206.601562 105.070259 4050.603516 107.085373 5844.325195 107.736656 2749.094482 118.032173 4863.718262 119.085426 6469.610352 132.047379 7812.337402 133.1008 4579.547363 143.085449 3518.993896 147.116943 5450.479004 150.058273 37477.714844 157.100739 4432.899414 158.080734 6326.829102 159.11647 5418.16748 161.132187 5222.127441 170.63591 3277.67334 171.115936 3771.895508 185.129654 3299.174561 199.148102 6506.888672 209.132675 4879.185547 211.147171 3368.508789 213.163177 7085.512695 319.240234 9139.794922 337.251953 10284.970703 391.668945 3018.616943 412.282043 24197.330078 524.519348 4237.148438 561.330933 5238.407227 579.346375 20219.369141 597.346619 4732.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016358140 PEPMASS=613.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3ccccc3)C(=O)O)[C@]12C INCHI=InChI=1S/C35H52N2O7/c1-20(9-12-30(40)36-19-31(41)42)24-10-11-25-32-26(34(2)14-13-23(38)16-22(34)17-28(32)39)18-29(35(24,25)3)37-27(33(43)44)15-21-7-5-4-6-8-21/h4-8,20,22-29,32,37-39H,9-19H2,1-3H3,(H,36,40)(H,41,42)(H,43,44)/t20-,22+,23-,24-,25+,26+,27?,28-,29?,32+,34+,35-/m1/s1 INCHIAUX=RARJSUCPPYNTAQ-RDCNMPIRSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358140 SCANS=712 52.65078 2765.270752 55.054852 3400.407715 58.613991 2789.968262 67.054993 3151.908447 72.683884 2740.03418 73.594223 3082.585449 76.039978 22291.515625 79.054604 4963.65332 81.070236 8238.503906 82.444679 2823.339111 83.423157 3025.552734 85.13356 2677.235596 87.146553 3432.967773 87.796669 2537.008301 91.054749 9579.537109 92.549217 17355.425781 93.070259 11130.599609 95.085861 16143.902344 102.037163 4130.450684 103.054207 3657.173096 105.069931 12634.839844 107.085876 19445.263672 107.782097 3025.510254 109.065102 3840.224609 109.101273 7453.983398 112.075546 5137.323242 119.048988 9569.976562 119.085518 16007.250977 120.080818 102897.828125 121.101173 11854.65332 123.043854 11888.825195 131.085312 11029.066406 133.100952 18318.208984 135.116577 10625.300781 136.075272 37335.453125 143.085312 7341.274902 145.101151 18670.5 147.043701 6862.467773 147.116959 16911.904297 149.058945 3737.150391 149.132172 14670.238281 155.085403 4018.24292 157.100922 11706.977539 158.080887 32220.675781 159.116776 16326.238281 161.132675 16442.121094 163.111389 6793.92627 163.147568 4443.465332 165.054459 51370.171875 166.085999 109959.65625 171.116211 8545.334961 173.132034 10157.298828 175.147598 14523.945312 177.126648 10785.489258 182.080917 88068.304688 183.116257 7996.500488 184.097992 4089.539551 185.131973 8684.09668 187.148102 6904.397461 189.127121 6668.963867 189.162704 4843.827148 191.143387 4265.063477 197.131561 5628.680664 199.14859 15804.825195 201.162964 12009.476562 203.142868 5200.056152 203.178955 3829.93335 209.132965 3850.290283 211.147766 8860.172852 213.163483 16380.255859 215.179749 5276.268066 223.147507 3442.953857 225.163666 7498.895996 227.178741 8634.779297 239.179535 9093.063477 241.194275 5826.798828 243.173645 6179.479004 252.158661 4277.438965 295.240997 4407.764648 319.241516 14386.710938 321.256256 10463.317383 325.783661 3829.702148 336.180756 3852.962646 337.252258 30529.910156 339.2677 14960.368164 412.284271 66787.539062 414.300476 21857.580078 595.360535 4962.26709 613.382935 48849.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358141 PEPMASS=652.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_12-oxo-glyco_CA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(NC(Cc3c[nH]c4ccccc34)C(=O)O)[C@]12C INCHI=InChI=1S/C37H53N3O7/c1-20(8-11-32(43)39-19-33(44)45)25-9-10-26-34-27(36(2)13-12-23(41)15-22(36)16-30(34)42)17-31(37(25,26)3)40-29(35(46)47)14-21-18-38-28-7-5-4-6-24(21)28/h4-7,18,20,22-23,25-27,29-31,34,38,40-42H,8-17,19H2,1-3H3,(H,39,43)(H,44,45)(H,46,47)/t20-,22+,23-,25-,26+,27+,29?,30-,31?,34+,36+,37-/m1/s1 INCHIAUX=AMAWKOQNMHAZKV-XZBBERHRSA-N PUBMED=12-oxo-glyco_CA_P8_C1_batch1.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358141 SCANS=713 50.15015 2444.710449 54.60231 2769.954346 64.654877 2553.953613 72.013603 3119.966064 77.486122 2919.4104 83.750366 2936.687256 92.549683 12657.459961 118.065323 5198.321289 146.059647 14580.386719 158.081985 3821.293945 175.092865 3125.29248 188.070343 46942.878906 192.701691 3409.330322 199.147873 3893.052979 205.097168 24409.410156 289.120605 3239.669678 305.293823 3389.845703 319.242065 3946.273682 337.251129 9385.022461 412.284485 10812.875 583.004028 4125.641602 END IONS BEGIN IONS TITLE=CCMSLIB00016358142 PEPMASS=544.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(O)[C@]23C)ccc1O INCHI=InChI=1S/C33H53NO5/c1-20(6-5-14-34-15-12-21-7-10-27(36)29(16-21)39-4)24-8-9-25-31-26(19-30(38)33(24,25)3)32(2)13-11-23(35)17-22(32)18-28(31)37/h7,10,16,20,22-26,28,30-31,34-38H,5-6,8-9,11-15,17-19H2,1-4H3/t20-,22+,23-,24-,25+,26+,28-,30?,31+,32+,33-/m1/s1 INCHIAUX=XFIKGZBLIHUMBP-KHSJQTIOSA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358142 SCANS=2 56.35186 2446.164307 58.487461 5096.03125 60.488708 14483.380859 91.054787 38222.089844 92.547081 6352.623535 92.553299 20845.179688 93.070343 3289.575195 95.04953 14979.032227 95.086014 8120.995605 98.09668 3664.36792 105.070343 13851.615234 107.086014 7381.604492 109.10144 4196.183105 119.049347 48303.828125 119.085716 5297.129883 120.081047 3929.073486 122.096901 4906.418457 131.085907 5195.859863 133.101349 5111.155762 135.116745 4838.13916 136.051865 7223.725098 136.571564 3194.256592 137.059647 11488.188477 143.085541 5261.557617 145.101059 8202.970703 147.117188 3251.455566 151.065811 5466.872559 151.075302 295366.59375 157.101456 4140.825684 159.11702 11538.643555 161.132492 5899.283203 169.102097 3196.130127 171.116913 6685.126953 175.14743 5845.516602 180.101913 6021.501465 181.101837 2797.332275 185.133377 5006.941406 199.147705 4348.610352 199.651871 2790.651367 201.164383 3978.584473 206.118378 6138.230957 213.164291 14932.667969 215.178314 6063.96582 218.439758 3049.325195 227.179825 7336.166992 229.123703 2976.468994 229.194778 4025.42334 243.365479 2926.9021 255.351547 3220.814453 323.273956 18996.111328 465.06366 3134.312988 473.25415 3940.257568 490.367065 22691.796875 508.378418 43538.378906 526.389099 78046.179688 544.39917 296266.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016358143 PEPMASS=571.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C33H50N2O6/c1-19(5-4-14-34-22-8-6-20(7-9-22)31(41)35-18-29(39)40)24-10-11-25-30-26(17-28(38)33(24,25)3)32(2)13-12-23(36)15-21(32)16-27(30)37/h6-9,19,21,23-28,30,34,36-38H,4-5,10-18H2,1-3H3,(H,35,41)(H,39,40)/t19-,21+,23-,24-,25+,26+,27-,28?,30+,32+,33-/m1/s1 INCHIAUX=VNMRFPJRFQHBMD-CVPSXNCESA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358143 SCANS=3 51.14661 16808.089844 53.147511 2385.956055 55.596119 2906.942871 58.247551 2045.190796 59.889832 2507.177246 62.12426 2727.042725 67.054871 7353.700195 69.070587 7467.870605 79.054749 6298.01416 81.070297 13911.262695 91.054802 10521.067383 92.551743 20977.306641 93.070343 13871.550781 94.065407 3842.619873 95.085968 33920.035156 97.101646 4008.12085 105.070221 29001.734375 106.065666 4084.193359 107.085876 21786.28125 109.101311 20026.173828 117.069946 8806.267578 119.085663 21614.246094 121.101128 18093.066406 123.11673 8633.948242 127.167679 3033.38623 129.069504 3852.492188 131.085159 16100.738281 132.080902 9674.512695 133.101135 26368.033203 134.059982 10691.444336 135.116974 16272.94043 138.054779 12209.383789 141.052277 3453.452881 143.085678 20204.369141 145.101013 50538.117188 147.116699 22203.322266 149.131958 10720.166016 150.054825 67198.570312 156.09407 4016.925293 157.101074 38298.347656 159.11676 58472.078125 160.075211 4886.079102 161.132736 17815.291016 169.100769 7341.641113 171.116776 34782.542969 173.132675 29371.138672 175.147964 7635.728027 176.070297 39893.582031 183.11673 6927.626953 185.132599 25341.585938 187.148514 16664.419922 189.163773 9585.894531 193.110291 3856.691895 197.132721 10801.46875 199.147781 28522.574219 201.163239 14738.958008 203.179596 6045.022949 206.117355 33552.003906 207.075836 3375.541992 211.147858 7677.084961 213.163452 134715.140625 213.184113 4973.920898 215.179245 27905.175781 225.162933 5021.143066 227.179306 40717.921875 229.195312 10420.101562 239.179108 13600.935547 241.195145 15993.47168 251.17897 3841.269043 253.194702 27151.458984 255.211288 4453.058594 267.210266 12289.786133 281.224701 3783.98291 321.255737 4668.869141 323.272919 154781.859375 323.303619 2223.378662 334.215851 6755.508789 341.591614 3691.685547 350.210999 7113.083984 422.853821 4068.385986 424.299347 6925.473145 442.310425 50438.640625 460.320374 342105.34375 460.36969 6426.26416 478.329285 30068.466797 503.281555 4369.272949 517.338867 4647.018066 END IONS BEGIN IONS TITLE=CCMSLIB00016358144 PEPMASS=588.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C33H50N2O6/c1-19(5-4-14-34-22-8-6-20(7-9-22)31(41)35-18-29(39)40)24-10-11-25-30-26(17-28(38)33(24,25)3)32(2)13-12-23(36)15-21(32)16-27(30)37/h6-9,19,21,23-28,30,34,36-38H,4-5,10-18H2,1-3H3,(H,35,41)(H,39,40)/t19-,21+,23-,24-,25+,26+,27-,28?,30+,32+,33-/m1/s1 INCHIAUX=VNMRFPJRFQHBMD-CVPSXNCESA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1976 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358144 SCANS=5 51.146641 35180.128906 53.147751 6050.914062 55.05518 3014.24707 55.62125 2939.076904 56.447189 2637.563965 64.398827 3533.770752 67.054893 13134.257812 69.070572 13912.079102 76.840797 3311.827637 79.054871 7598.413086 81.070709 29093.867188 83.086021 7953.847168 91.054573 12376.041016 92.553482 17864.421875 93.070427 28580.720703 95.086014 43406.113281 97.101738 3491.927734 105.070267 41979.613281 106.065262 5360.903809 107.085854 43786.574219 109.101639 36525.585938 109.185997 3348.804932 117.069977 7670.078613 119.085739 47195.117188 120.044342 3713.083496 120.08065 16381.744141 121.093697 4374.695312 121.101372 27907.9375 123.117264 18445.9375 129.069717 7387.453125 130.84108 3147.666504 131.085556 35122.210938 132.080688 12994.84668 133.101196 41133.785156 134.059784 9866.742188 135.116989 26638.480469 138.055099 17919.476562 138.090958 7475.713379 142.077637 4248.628906 143.085327 32758.111328 145.10112 93140.835938 147.116638 33939.347656 149.132568 15045.025391 150.054916 103239.21875 150.073349 3458.937012 155.085342 3824.107666 157.101059 76855.1875 159.116638 94744.226562 160.075607 8146.256836 161.132599 32838.789062 163.148422 12559.803711 169.101059 12502.466797 169.374939 3408.482422 171.116623 60073.65625 173.132599 47638.0625 175.147888 19640.146484 176.070343 62608.679688 183.117233 14154.157227 185.13237 38369.550781 187.147385 18799.78125 189.163971 12546.157227 190.123459 4881.547852 193.109818 7125.379883 195.116806 6528.807617 197.133087 13498.287109 199.148041 44998.117188 201.163498 27691.236328 203.180267 7456.105957 204.102051 3916.010498 206.117493 55615.089844 207.077621 7170.469238 209.133011 7691.977051 211.147781 14608.194336 212.155914 3562.191162 213.146927 3908.406982 213.163559 216365.03125 215.179504 52095.824219 223.007736 3686.308838 225.163589 11380.605469 227.179245 74901.351562 229.19519 20032.179688 237.162384 4639.853516 239.179184 26771.716797 241.194672 34842.613281 247.147171 3778.696777 251.178391 6446.710449 253.195328 42669.253906 254.20256 7064.68457 255.181961 3400.501221 255.210373 10081.670898 258.147247 4604.776855 267.209442 14167.363281 269.224487 3682.271729 281.226807 8933.496094 282.234741 3513.906006 297.070892 4074.832031 297.256195 3483.426758 321.258179 5787.043945 323.272949 246667.84375 334.216339 11424.620117 350.210907 15226.391602 352.22699 7373.649414 366.243805 6126.193359 378.239716 4417.925293 424.299164 14836.943359 442.310089 86834.992188 442.368011 7087.757324 460.320557 681422.4375 478.331024 118037.742188 517.341431 10741.916992 547.511658 3820.549072 553.364563 8926.560547 571.372375 7256.891113 585.097412 3872.955566 602.036133 3894.563232 END IONS BEGIN IONS TITLE=CCMSLIB00016358145 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-19(5-4-12-36-29(33(42)43)13-20-18-37-28-9-6-22(38)16-24(20)28)25-7-8-26-32-27(17-31(41)35(25,26)3)34(2)11-10-23(39)14-21(34)15-30(32)40/h6,9,16,18-19,21,23,25-27,29-32,36-41H,4-5,7-8,10-15,17H2,1-3H3,(H,42,43)/t19-,21+,23-,25-,26+,27+,29+,30-,31?,32+,34+,35-/m1/s1 INCHIAUX=OCEBAQKWEMFLGF-ZKKHHCEXSA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358145 SCANS=6 58.6175 2843.929932 62.373852 2614.98999 66.376251 8105.529297 66.647987 2621.299316 81.070358 6938.276367 82.347153 2954.0979 88.039673 5601.42334 92.550583 13202.208984 93.070541 4941.272461 95.085854 8566.907227 105.070282 8460.966797 107.085251 3264.350098 109.101173 6226.45752 114.055267 6587.165039 119.085564 9617.03418 120.081146 7513.725098 121.101723 3340.088867 123.116371 4253.992188 131.085434 5385.760742 132.08049 4399.556152 133.101074 5435.30127 134.059769 36906.246094 139.548843 3366.431641 142.086517 3947.557861 143.085281 4581.274414 145.101196 11080.463867 146.06012 12965.749023 147.116852 5068.421387 148.075577 225561.453125 148.087723 6883.945312 157.101013 8647.9375 158.060318 8914.15625 159.116714 12806.962891 160.075485 48982.859375 161.133331 6407.224121 162.054764 146164.96875 162.068558 5590.929199 169.101471 6716.679688 171.116638 9684.675781 173.132751 6556.052246 174.091156 4039.574463 183.11734 6585.884277 185.13295 4654.074219 186.055222 16233.266602 199.538269 3374.801758 201.165024 6701.507812 204.049286 2866.712402 204.065384 222805.953125 209.693161 3610.32666 211.147598 8442.211914 213.163132 27622.021484 215.178604 4280.849121 223.14743 4122.37207 225.163284 4883.433105 227.179977 5862.020996 229.194183 3857.426514 233.094009 3467.864258 239.17984 6658.843262 241.509735 3330.278809 251.179657 6270.400391 253.194412 8365.921875 265.506683 3320.14917 281.22879 4859.569336 321.257599 11180.106445 323.27359 12120.853516 352.300201 3939.174805 358.311371 6568.85498 363.005554 3130.245361 376.32132 9953.618164 385.002502 3495.009766 396.288544 29612.681641 414.299927 13581.926758 432.310577 6807.939941 515.368408 3553.094971 543.358276 22645.193359 561.36908 46511.566406 579.378845 67174.304688 597.289429 4607.413574 597.389221 166114.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016358146 PEPMASS=508.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H53NO5/c1-19(8-7-15-31-14-6-4-5-9-27(35)36)22-10-11-23-28-24(18-26(34)30(22,23)3)29(2)13-12-21(32)16-20(29)17-25(28)33/h19-26,28,31-34H,4-18H2,1-3H3,(H,35,36)/t19-,20+,21-,22-,23+,24+,25-,26?,28+,29+,30-/m1/s1 INCHIAUX=KPJSNODVDSLXRQ-XQUULLIKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358146 SCANS=8 56.488571 7300.521973 68.32885 2364.588623 69.070381 2835.006836 81.070412 2594.480225 83.086143 2826.013428 83.107719 2450.622314 92.55098 14736.22168 93.070107 2986.391602 95.085999 5451.694336 97.869888 2988.961914 98.097107 4681.835938 105.070442 6950.362793 107.085999 7419.700195 119.085564 3682.559082 121.101357 6153.76709 126.091949 3020.443848 129.069641 3472.841797 131.085861 4995.940918 133.101379 4638.124023 135.11644 2784.188721 143.085342 3517.0979 145.101196 10711.686523 147.116974 4848.939941 152.646683 2762.403809 157.101685 4376.838867 159.116714 8691.279297 161.132721 8072.006836 170.117523 10081.753906 171.117493 3213.176758 173.133163 3288.577881 174.058304 2751.956543 176.107147 5066.973145 181.103775 2678.360352 185.132217 3873.639648 200.164154 3701.762451 213.163666 9838.258789 215.17926 4579.946289 218.191299 8131.711426 223.112335 3225.942871 227.178711 5771.123535 232.207153 2884.689453 253.190933 3364.07373 323.273956 12113.040039 325.710785 3222.545654 441.264435 4765.834473 445.25293 2795.80127 454.369965 22968.865234 472.380005 28961.091797 490.391296 28834.902344 508.400238 152143.3125 508.47757 5114.797363 533.475281 3182.368164 END IONS BEGIN IONS TITLE=CCMSLIB00016358147 PEPMASS=671.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C38H58N2O8/c1-22(9-8-16-39-29(21-33(44)45)35(46)40-30(36(47)48-4)17-23-10-6-5-7-11-23)26-12-13-27-34-28(20-32(43)38(26,27)3)37(2)15-14-25(41)18-24(37)19-31(34)42/h5-7,10-11,22,24-32,34,39,41-43H,8-9,12-21H2,1-4H3,(H,40,46)(H,44,45)/t22-,24+,25-,26-,27+,28+,29?,30?,31-,32?,34+,37+,38-/m1/s1 INCHIAUX=INMMQDYNIXQKAI-POBJXHOISA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358147 SCANS=12 53.182892 2678.965332 55.05521 3521.99292 57.431351 3196.009766 58.06601 16772.492188 67.054993 3494.83667 68.599243 5844.146484 69.070534 9148.277344 70.600067 6007.173828 72.601402 4396.845215 74.602448 5320.563477 79.055023 6048.265625 81.070457 18864.919922 83.08606 4982.017578 84.045052 4937.163574 84.081337 17433.839844 91.054771 10931.709961 92.548103 8168.186035 92.554352 11371.697266 93.070221 11777.790039 95.086182 22675.509766 98.096649 7867.72998 99.410751 3628.4729 102.055023 5383.000488 105.070427 23772.357422 107.085991 22121.892578 109.101669 14297.017578 112.112267 13543.101562 117.069992 7186.434082 119.085854 23782.505859 120.080994 82439.96875 120.869186 3930.713135 121.065353 6513.998535 121.101418 14307.918945 123.116951 6665.897461 128.070282 5329.580078 129.069992 4073.317383 131.048676 5307.202637 131.085403 21448.636719 132.080902 9517.496094 133.101257 16952.917969 135.116623 9742.674805 142.077576 4676.598145 143.085342 26430.517578 145.101151 44424.253906 146.059769 3933.115479 147.116196 18213.878906 149.132538 5279.404785 155.085281 6757.886719 156.102295 7994.818848 157.100983 37375.785156 159.116653 36796.949219 161.132355 20808.587891 163.075653 4906.954102 169.101242 20098.894531 171.116257 33950.277344 173.132675 25451.083984 175.148315 5343.962891 180.101715 51196.8125 181.101471 4157.415527 183.116821 16394.068359 185.132294 19304.984375 187.148178 14799.661133 189.163742 4586.57373 192.102081 5844.428223 195.117004 10878.205078 195.223679 3529.435059 197.132111 13732.459961 199.148239 12623.820312 200.070465 11195.100586 201.162964 5173.502441 209.132675 8809.058594 211.14772 43615.601562 213.163467 72321.296875 215.179276 17331.892578 223.147263 8593.273438 225.163513 20629.498047 227.179535 30641.310547 229.194778 7794.617676 235.107498 4619.641113 237.163635 4081.019775 239.179688 20602.443359 241.194763 11450.931641 247.107178 8014.385254 251.17923 23754.46875 253.194748 24220.457031 255.209503 6520.662109 258.220184 8581.871094 263.180786 4008.807861 265.194702 15659.935547 267.211029 6782.587402 277.195374 4372.999512 279.210938 8061.869141 281.226532 8820.774414 295.128601 3911.221436 295.239197 6279.533203 303.169708 4557.818848 319.239746 5521.533691 321.257446 46998.515625 323.27359 48346.054688 333.143219 5771.291016 339.267212 7860.470215 341.283234 4983.132812 350.283356 48192.125 366.31485 91084.328125 368.295013 7736.658203 384.324951 25187.578125 392.19162 4314.123047 392.293549 5448.544434 402.338684 6417.961914 409.202301 4459.246582 410.208435 8419.716797 410.304565 62673.835938 427.209503 10492.662109 428.214905 16224.972656 428.315033 6649.796387 456.630249 3986.176025 478.306732 5096.575195 492.543213 3817.743408 557.374084 22963.398438 575.380676 10588.28125 617.298706 5837.557617 617.39447 112365.351562 635.405212 108990.460938 653.415283 86114.039062 671.42627 97762.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016358148 PEPMASS=552.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H53N3O6/c1-17(6-4-12-32-23(27(37)38)7-5-13-33-28(31)39)20-8-9-21-26-22(16-25(36)30(20,21)3)29(2)11-10-19(34)14-18(29)15-24(26)35/h17-26,32,34-36H,4-16H2,1-3H3,(H,37,38)(H3,31,33,39)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,26+,29+,30-/m1/s1 INCHIAUX=RTLDNEJLAASRHU-VTPBULFPSA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358148 SCANS=14 54.616268 2256.98999 59.980099 2541.678467 61.377522 2865.509766 62.518929 2361.267334 63.142891 2114.527588 67.054901 3618.234131 67.674957 2659.124512 70.065826 7618.004883 92.550484 12360.977539 93.070351 5403.941895 95.086052 7183.833008 102.091507 2992.705078 105.070236 6602.568359 107.085854 4876.392578 113.071419 6892.800293 113.224678 2360.648438 115.921532 2679.336182 119.085487 5907.051758 120.22316 2676.321289 133.10141 3715.198975 135.117294 3779.080322 143.08548 5056.159668 145.101135 9514.518555 147.117065 8234.484375 149.070816 9935.978516 151.075546 4091.208008 157.101166 5409.47998 158.246216 2977.298828 159.116669 6529.838867 161.132294 7136.931641 171.076538 4536.175293 171.117279 7048.838867 171.692413 2893.645264 173.132507 7234.026855 189.164001 3427.560303 197.092209 10067.246094 197.131546 3969.688721 197.276566 3574.848145 201.164139 5917.247559 213.163651 18381.572266 215.180206 3753.944824 227.179031 9440.62793 241.194427 6176.876953 251.242752 2951.967529 253.194077 4131.46582 323.273285 24736.886719 424.178375 5807.661621 438.334839 4931.228027 481.341736 25770.275391 499.351044 18597.412109 516.378357 12417.992188 517.364075 16104.386719 534.387756 19682.267578 535.375 21864.414062 552.399475 76686.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016358149 PEPMASS=524.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 11) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C29H49NO7/c1-16(6-5-11-30-23(27(35)36)15-37-17(2)31)20-7-8-21-26-22(14-25(34)29(20,21)4)28(3)10-9-19(32)12-18(28)13-24(26)33/h16,18-26,30,32-34H,5-15H2,1-4H3,(H,35,36)/t16-,18+,19-,20-,21+,22+,23+,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=GFLKPAWAKPBPSS-MJODYGIKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch3_P6_B4_2.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358149 SCANS=20 52.258282 3395.697998 53.196011 2172.169189 54.259251 2600.664795 55.750271 2514.067139 69.070648 3229.556396 69.870583 2792.355713 76.019623 2574.116943 77.425034 2677.576416 81.070419 8226.689453 84.081512 3105.364746 84.565086 2727.858154 90.724228 2545.696289 91.054764 5155.406738 92.550583 11884.939453 92.556557 4760.730957 93.070351 9635.263672 95.086014 12134.413086 95.585213 2723.035889 100.03952 6785.796875 105.070198 12411.402344 107.085983 14243.199219 109.101578 9210.15918 117.069748 3257.449219 118.085533 3211.328857 119.085716 11520.65332 121.101173 9751.890625 123.116699 4158.361328 126.054878 5040.604004 131.033951 6464.993652 131.085434 9143.37207 133.101227 12784.120117 135.116653 7282.48877 136.172256 2680.785645 137.617218 2688.055908 139.276535 2665.720459 142.458725 3095.144531 143.085266 12086.517578 144.065277 3158.361816 145.1008 25368.039062 147.116745 12099.378906 149.132797 3807.212402 156.102234 4371.117188 157.101044 15211.727539 159.116486 20289.419922 160.043243 2586.99585 160.059845 4347.633789 161.132065 14108.957031 169.100708 4368.679199 171.116348 15656.954102 173.132874 14580.445312 175.148178 6868.230469 176.106812 33455.964844 177.110184 11680.430664 183.11673 6922.277832 185.132278 9533.720703 186.076126 10952.916016 187.148285 8108.294434 189.163864 5371.670898 199.147598 11067.674805 201.164749 6540.38623 208.112991 4623.364258 211.148117 7711.325195 213.163361 45424.457031 215.178345 15087.694336 227.179977 13679.176758 229.195114 8608.863281 231.32663 3515.571533 239.179398 3676.189941 241.194565 11214.503906 253.194595 13398.461914 255.210495 3956.348145 267.211548 5708.327637 273.12085 29681.216797 274.123657 35176.875 281.227936 4182.696289 323.272583 57647.1875 362.986053 2940.110352 366.314484 4550.458008 380.386047 3175.291016 410.306213 19886.128906 428.31488 7296.156738 452.319275 3143.456299 457.259735 4604.63623 470.325745 88204.429688 488.335907 49019.300781 506.347382 49746.054688 524.356934 54102.539062 545.235046 3034.537354 END IONS BEGIN IONS TITLE=CCMSLIB00016358150 PEPMASS=510.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H51NO4S/c1-18(6-5-14-30-25(27(33)34)11-15-35-4)21-7-8-22-20-17-26(32)24-16-19(31)9-12-29(24,3)23(20)10-13-28(21,22)2/h18-26,30-32H,5-17H2,1-4H3,(H,33,34)/t18-,19-,20+,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 INCHIAUX=HAUPTPHGRHEFFB-DYSSBRAASA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch1_P6_A3_2.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358150 SCANS=29 50.146179 2300.659668 51.557018 2209.22168 52.70414 2571.609863 53.636639 2620.628174 54.705311 6014.749023 55.054939 3337.833984 56.05014 5196.558594 56.374989 2788.933105 56.70665 15636.529297 67.054878 6193.841797 67.436829 3079.217529 69.07045 7903.876953 73.011192 5136.654297 79.054893 6265.923828 81.070457 20052.955078 90.037819 10859.024414 91.054878 7084.931152 92.551407 16463.621094 93.070328 14890.999023 95.085869 23794.404297 97.06514 3907.068604 97.102043 3122.18335 101.583214 2811.802979 102.037621 4146.321777 104.053207 12535.633789 105.070259 16819.353516 107.085632 19449.773438 109.101433 18257.990234 117.06987 3023.561279 118.032463 3783.559082 119.085381 16290.767578 121.101044 20936.808594 121.460297 2557.89502 123.11657 5933.510254 130.068436 25460.541016 131.085495 12858.641602 133.10112 17023.132812 135.116592 25394.878906 140.786652 3030.617188 143.085144 5122.33252 145.100967 16358.378906 147.116577 20278.064453 149.132172 18367.1875 150.058395 3248.632324 157.101456 8774.892578 158.099594 6607.772949 159.116211 22365.90625 160.115387 4555.921875 161.132111 36833.757812 161.143433 3510.898682 163.147675 14560.186523 170.100464 3612.012939 171.116089 5103.51416 173.131958 15687.383789 174.056351 3117.877686 174.117996 3030.915283 175.147797 13873.473633 181.101715 2694.67627 185.132431 4350.081543 187.148605 8322.602539 188.073761 4843.433594 189.164169 9620.304688 199.148392 9174.043945 201.164185 13069.522461 203.180008 6877.45459 213.16478 8537.963867 215.17926 18317.277344 217.194656 5763.693848 227.179672 7924.257324 229.195633 7431.14502 239.177902 4638.536133 241.19455 3986.926758 243.211273 6136.469727 254.203552 5066.053711 255.211884 4330.311523 269.228394 4416.71875 307.475952 3099.413086 321.257111 8034.321777 323.274933 5089.768555 325.289642 12466.914062 339.266907 7028.663086 398.340027 6468.866699 414.318909 11520.013672 416.349884 4614.081543 432.328491 39316.121094 450.339355 24056.568359 474.342163 43870.511719 492.350677 131857.265625 510.36142 302441.96875 510.441681 6571.571289 END IONS BEGIN IONS TITLE=CCMSLIB00016358151 PEPMASS=530.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-Hydroxyanthranilic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1c(O)cccc1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C31H47NO6/c1-17(6-5-13-32-28-20(29(37)38)7-4-8-24(28)34)21-9-10-22-27-23(16-26(36)31(21,22)3)30(2)12-11-19(33)14-18(30)15-25(27)35/h4,7-8,17-19,21-23,25-27,32-36H,5-6,9-16H2,1-3H3,(H,37,38)/t17-,18+,19-,21-,22+,23+,25-,26?,27+,30+,31-/m1/s1 INCHIAUX=NMTUHVDGFLCXKS-HBYNISMRSA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358151 SCANS=38 51.476681 2244.119629 56.938271 2338.410156 63.61969 2831.483398 63.92704 2573.769287 80.726768 2811.267822 81.070374 4077.601562 83.049767 2670.215332 92.549217 13451.546875 92.55555 4918.802734 93.07048 3165.410889 95.085609 5012.771484 101.060631 2830.30957 105.070099 9865.771484 106.413139 3084.759277 107.085709 6666.291504 109.10141 4212.883301 117.078163 2955.703125 118.470299 2728.406738 119.085381 6897.26416 121.101196 3583.015381 131.085663 5018.498047 133.101227 11306.050781 135.117004 5681.650879 136.075272 3496.935303 143.085434 4296.995117 144.268631 2913.862061 145.100937 10830.621094 147.116638 6499.62793 157.101181 6410.995605 159.116776 6869.354492 161.132538 4192.638672 163.384201 2854.787598 171.115692 3900.964111 173.133072 3867.001221 175.148056 3601.697998 199.148163 4204.339844 213.164169 12887.198242 215.179459 3869.100342 227.179871 5275.40918 229.194748 4867.195312 232.351334 3332.050537 233.40892 2660.838379 253.194122 5615.40625 281.223969 2873.081055 323.271637 19261.126953 476.315155 10661.088867 489.289795 3596.625 494.325073 10494.266602 512.335938 13663.292969 530.35022 12336.685547 532.806396 3118.79126 END IONS BEGIN IONS TITLE=CCMSLIB00016358152 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1 INCHIAUX=CICBMSGSTHCNLN-YSFFVUKKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358152 SCANS=39 52.67506 201416.015625 55.05479 625525.0625 60.045071 347955.34375 60.82251 209098.0 65.039307 214344.484375 67.055061 1863872.125 69.070663 2424957.0 71.060867 552858.4375 75.056023 3475565.75 79.051422 216175.53125 79.054871 2252680.75 81.070503 5661913.0 82.065536 634550.0625 82.41729 201732.6875 83.086052 1462207.375 84.081108 592345.1875 87.050491 254122.734375 87.055847 5301142.0 91.054626 2401066.75 92.55307 1143518.625 93.064583 302774.875 93.070396 5166272.5 95.049538 363510.96875 95.086014 7443436.0 96.0812 479944.5 97.101463 724884.25 99.091919 458278.4375 99.329018 244025.09375 101.07151 380786.5625 101.107674 478937.9375 105.070236 8041489.5 107.085831 7536164.5 109.09446 413577.09375 109.101448 6083646.0 110.096626 769586.6875 111.116508 230570.140625 113.063873 330234.375 113.071198 3499882.75 117.069969 2108460.25 119.085701 9672954.0 121.093262 395174.8125 121.101372 5637296.5 122.095833 259183.765625 123.11702 2923269.75 124.11219 666936.0 127.086548 315799.21875 128.062271 276087.4375 129.069855 1546816.0 131.075882 402729.15625 131.085464 6645513.0 133.101135 8461048.0 135.11676 6344017.5 137.132278 656103.4375 141.069809 478017.875 141.102066 9863950.0 142.077148 624176.6875 143.08551 6313937.5 143.117859 6557327.5 144.092819 646121.25 145.101105 17356156.0 145.110489 276530.03125 145.112961 374416.5625 147.116638 7816724.5 149.122971 301116.25 149.132614 3784721.25 155.085419 985885.25 155.117249 1187606.375 156.093216 941346.4375 157.088028 341276.6875 157.101151 11378979.0 157.133331 386149.5 158.10878 483186.0 159.116714 16416865.0 159.126984 189018.6875 161.118729 487314.34375 161.132309 12522626.0 161.143036 178872.859375 163.147797 2635209.5 165.127777 285495.34375 169.101242 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237921.796875 267.210663 3467192.25 269.225861 772299.125 275.211823 941099.125 281.225372 1696650.625 287.211487 4313944.0 289.22818 726946.6875 295.241455 712654.375 297.256104 611321.5 301.225494 537367.0625 301.262115 208867.296875 303.242432 502585.5625 317.257202 334170.8125 321.25708 743115.625 323.272949 62620024.0 338.283417 2897607.0 341.285095 1248374.0 343.274841 448481.9375 355.273712 582111.0 355.310852 5984113.5 373.320923 413821.1875 397.320953 55635636.0 415.331085 10153064.0 433.341705 1830246.625 END IONS BEGIN IONS TITLE=CCMSLIB00016358153 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1 INCHIAUX=CICBMSGSTHCNLN-YSFFVUKKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358153 SCANS=40 55.054981 3690.26416 56.050331 57520.304688 57.058121 3296.631104 58.065979 11203.457031 67.055069 4687.276367 69.070587 6128.98877 70.032928 2955.106934 70.065964 3304.419678 71.073418 3243.770508 75.056053 8575.166016 79.054779 3548.541992 81.070419 11754.842773 82.065681 62933.113281 85.046043 37434.527344 87.055878 8570.999023 91.054657 12071.31543 92.548561 5974.688477 92.554527 7249.086426 93.070236 14973.519531 95.049553 27265.085938 95.086121 13903.985352 95.722122 3435.487061 98.041473 7271.51709 100.056953 19695.412109 100.075974 34814.648438 101.040871 8392.901367 105.070168 18538.052734 106.021278 2603.426025 107.085823 10101.118164 109.065178 6324.919434 109.101517 12742.443359 111.044411 13901.319336 112.056587 4564.779297 113.071098 5946.494141 114.072777 3205.421387 117.070152 4159.373047 119.085907 18803.429688 121.065117 15160.911133 121.101334 10024.839844 122.036079 7594.532715 123.04406 34832.234375 123.116493 3561.330811 125.075462 27067.669922 126.072113 519691.21875 131.085663 11240.587891 133.101379 13386.367188 135.117004 12080.904297 136.03244 70950.90625 136.051559 8297.584961 137.05957 25410.441406 139.855972 2971.776123 141.102112 11641.250977 143.085617 12909.56543 143.117905 10935.818359 144.082474 78015.453125 145.101059 24256.730469 147.116791 12293.663086 148.075363 4995.185547 149.132004 8278.222656 151.05603 72158.804688 151.074997 42466.234375 154.066223 3601.617676 155.085358 3855.932373 156.080841 3198.885742 157.101105 12737.813477 159.11702 16228.853516 161.06427 12985.866211 161.132355 22645.994141 163.147156 4888.960938 167.073441 6112.009766 168.080582 13768.167969 168.101791 7863.566895 169.10144 4760.258789 171.116272 16365.353516 173.132309 13003.948242 175.147812 6693.37793 176.087524 11875.958984 180.101639 312333.875 180.118057 6267.344238 181.104324 5141.119629 182.096024 13247.496094 183.067978 4214.207031 183.115753 3505.155273 184.075668 16914.205078 185.132172 11576.291992 187.148453 8570.268555 189.163239 6381.089355 192.081284 8160.09375 193.088806 6069.606445 194.09639 51262.695312 196.075546 46805.933594 197.133011 3702.950928 198.140869 4154.54248 199.148026 13696.025391 201.163834 9136.866211 204.080902 5286.381836 206.100601 3026.861816 206.11731 85352.203125 207.120132 5140.697266 210.071838 4191.666016 210.091019 103447.195312 211.148651 4730.180176 213.163589 32821.414062 215.178207 15523.698242 217.089828 3409.625977 222.072174 3576.645752 222.090881 78631.257812 224.126999 19469.119141 225.163315 4390.347168 227.17894 21863.853516 229.159576 3419.112793 229.195267 6392.644531 232.113678 36704.347656 236.087265 9887.78418 238.067032 29076.929688 239.177933 5668.636719 240.082581 23498.414062 241.194748 14240.520508 249.127441 25697.982422 250.124146 646458.875 253.195358 5528.004395 265.133484 4008.96167 266.098236 59016.460938 267.209106 6213.897949 268.134857 67456.734375 281.22583 4023.647949 283.144623 8318.200195 287.211456 5066.442383 291.129578 91244.992188 309.14032 145962.90625 319.239594 4804.589355 323.23526 5817.096191 323.272888 92895.429688 327.149048 7447.875977 337.251221 5358.776367 355.310059 5112.797363 371.310547 4645.540039 373.319824 4887.236328 397.318481 77950.054688 398.311676 4476.082031 407.195374 18757.023438 415.181396 8250.142578 415.334625 21629.724609 433.192383 37101.433594 451.204071 52097.410156 451.351593 3779.547363 END IONS BEGIN IONS TITLE=CCMSLIB00016358154 PEPMASS=468.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H46N2O4/c1-15(6-5-11-27-28-16(2)29)19-7-8-20-24-21(14-23(32)26(19,20)4)25(3)10-9-18(30)12-17(25)13-22(24)31/h15,17-24,27,30-32H,5-14H2,1-4H3,(H,28,29)/t15-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1 INCHIAUX=CICBMSGSTHCNLN-YSFFVUKKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358154 SCANS=41 50.149929 4377.303711 53.663422 2755.316162 54.245071 3544.743164 55.054871 12634.250977 55.761021 3271.438721 60.044998 3933.481689 62.7747 2836.939941 64.03743 3140.725098 67.055054 36711.953125 69.045288 3309.48291 69.070648 40049.945312 70.065681 4603.941406 71.060913 12416.452148 71.801788 3552.935303 75.055992 76153.140625 79.054893 38845.503906 81.070511 116151.546875 82.065498 11539.21582 83.086166 22661.330078 84.081268 10524.205078 85.064972 7025.137695 87.050591 5141.688965 87.05587 97569.476562 91.054649 47223.691406 92.551697 24833.158203 93.070381 91976.617188 95.079758 3551.459717 95.085983 145072.203125 96.08094 8599.288086 97.101334 11695.904297 99.091957 7379.468262 101.060066 39966.320312 101.070763 8554.262695 101.107712 7024.271484 105.063118 5294.181152 105.070213 143678.765625 107.085876 154837.25 108.081123 4108.239258 109.064842 6701.958984 109.094383 7276.961426 109.101486 115319.59375 110.096497 7237.366211 111.116867 5465.157715 113.071243 56703.597656 115.054497 6285.050293 116.273682 3786.387207 117.070107 34216.808594 119.085732 169879.796875 119.094467 7487.62793 121.101303 121718.140625 122.096161 4824.747559 123.080597 7773.765137 123.116982 56524.078125 124.11235 18385.810547 127.075249 7822.373047 127.086411 6045.519531 128.061432 5592.129395 129.070282 21001.425781 131.085556 115447.007812 133.101181 159917.484375 135.080399 4916.184082 135.116791 130067.9375 137.132233 12613.460938 138.12767 4734.950684 141.091583 6445.208984 141.101974 160703.90625 142.077209 8880.959961 143.085571 119043.1875 143.106598 11440.226562 143.117676 103645.210938 144.093323 9664.404297 145.10112 313897.65625 145.110214 4947.268066 145.112961 6143.959473 147.116776 169368.671875 149.095779 5748.580566 149.132538 72589.335938 153.102448 4543.328125 155.085129 16470.371094 155.117523 16103.831055 156.093185 11990.801758 157.101089 226431.15625 157.111191 2720.849854 159.116745 345601.03125 159.127213 5768.114746 159.130371 7058.049316 161.118668 8891.235352 161.132324 229179.734375 163.111511 4345.041016 163.147858 51725.949219 165.126633 7252.327148 169.101288 36598.328125 169.133606 26760.878906 170.108673 6956.555664 171.116653 182929.59375 173.132294 174785.296875 175.111191 8590.270508 175.147903 97260.03125 177.16333 16942.849609 181.100616 6335.606445 181.133606 17767.486328 183.116867 38210.273438 183.132965 6444.133301 183.149704 63327.128906 184.124191 5570.58252 185.07103 6118.168457 185.132339 125595.34375 185.145874 3224.75 187.111984 6592.29248 187.148087 106458.101562 189.127945 9911.482422 189.163544 60125.246094 194.547379 4104.144531 195.117279 5402.347656 196.075821 4706.283203 196.1241 10210.171875 197.132629 33844.09375 197.164841 22056.992188 198.139526 7666.506836 199.147934 166157.671875 201.163574 120725.195312 203.141815 4976.297363 203.178818 22927.583984 209.133026 44482.152344 209.151352 6372.867188 211.148056 76341.484375 212.154816 3673.792236 213.065872 61473.386719 213.163528 573430.9375 215.179245 181204.796875 217.157669 4585.779297 217.195206 10723.515625 222.091354 13309.245117 223.147766 14022.179688 225.163254 43982.378906 227.144867 45375.742188 227.179108 251577.171875 227.703201 4196.916992 228.174622 10675.339844 229.159149 29971.664062 229.194885 113885.398438 229.217728 6875.118164 231.173431 11807.863281 231.210022 4808.53125 235.169098 5875.491699 237.163483 15436.898438 239.179169 45854.945312 241.156799 11273.230469 241.194809 147795.390625 241.215179 3146.460938 243.174255 12535.566406 243.210526 12853.441406 245.153152 9739.78418 245.202698 21158.734375 247.216385 4116.842285 249.186478 4975.12793 251.177032 4882.529297 253.194672 104677.921875 254.201355 8206.426758 255.172867 10111.025391 255.209473 33999.734375 257.227295 4726.916992 259.214569 4134.402344 263.206268 4461.227539 265.195557 6846.581055 267.210938 49418.949219 269.225983 9826.049805 275.211975 13332.175781 277.192963 7355.546875 277.220642 4011.999268 281.226044 40428.171875 287.212006 62999.835938 289.223175 14955.094727 291.240173 4012.275391 293.22525 6793.973145 295.210999 4823.978027 295.241882 23263.003906 297.257904 7679.511719 301.222748 7989.831543 303.235352 14178.639648 309.25647 5694.474609 315.237274 5849.502441 319.24173 94635.875 321.256836 10507.267578 323.27298 1112013.75 324.278564 4655.321289 337.219543 4340.523926 337.251953 173118.890625 338.283356 56798.125 341.255829 2971.220703 341.285156 32986.910156 343.2724 17459.585938 355.265808 28824.048828 355.31076 100016.265625 356.29834 3927.57666 373.321777 7456.996094 397.317383 1921692.0 415.329529 687082.75 433.342163 187157.71875 451.352264 83621.351562 461.035645 4733.795898 END IONS BEGIN IONS TITLE=CCMSLIB00016358155 PEPMASS=486.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H47NO4/c1-18(5-4-14-31-20-6-8-21(32)9-7-20)23-10-11-24-28-25(17-27(35)30(23,24)3)29(2)13-12-22(33)15-19(29)16-26(28)34/h6-9,18-19,22-28,31-35H,4-5,10-17H2,1-3H3/t18-,19+,22-,23-,24+,25+,26-,27?,28+,29+,30-/m1/s1 INCHIAUX=PUAWEASSENEAHB-HVMNKBCFSA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358155 SCANS=45 50.037239 420314.6875 52.038361 352976.46875 52.324188 94685.804688 54.039619 362386.65625 55.055111 123726.109375 60.54311 83067.039062 65.404991 95315.054688 67.054962 598575.4375 69.070732 523963.0625 69.073891 113679.671875 79.054764 421443.75 81.070488 1314102.125 83.086182 210488.96875 91.054832 517711.21875 92.550301 652249.875 93.070427 1476901.125 95.049332 190145.421875 95.086029 1868982.625 97.101379 184645.0625 105.070251 2035926.0 107.085854 1737828.25 109.065453 173782.0 109.101517 1601658.0 110.060387 1389430.0 117.069946 349483.84375 119.085693 1673141.375 121.101463 1382819.75 122.060173 2219488.0 123.116966 648581.375 129.069885 347348.8125 131.049255 257082.34375 131.085648 1456671.25 133.101166 2099708.25 135.11676 1554147.0 142.078125 135502.1875 143.085602 1525476.0 145.101151 3495560.25 147.116699 1745544.75 148.07547 2018037.0 149.132278 812307.25 155.08493 226142.171875 156.092575 183167.671875 157.101151 1766220.75 159.116638 2845669.5 161.132294 2194414.25 163.147537 638881.8125 169.101364 386057.21875 170.109283 123130.273438 171.116547 1995316.375 173.132309 1675089.25 175.148056 1031165.0625 177.1633 138016.828125 178.122421 1892714.625 183.116959 239020.828125 184.124878 222458.953125 185.132187 1218574.375 187.147873 1042013.4375 189.163559 802944.625 197.132919 541436.1875 199.148056 1421398.5 201.1633 1298929.75 203.179443 382517.03125 211.14772 685918.5625 213.147476 111541.09375 213.163559 7560836.0 215.179352 2687541.75 217.195511 176299.46875 225.163864 348135.5 227.179108 3498921.25 227.200546 224978.234375 229.19487 1429659.625 231.174545 229593.078125 239.179276 462037.125 241.194672 1564612.75 245.189804 235080.9375 253.194702 1813040.25 254.202271 231528.75 255.210205 454359.71875 267.210602 714553.75 269.226196 327293.4375 281.226654 582691.25 301.703644 139480.28125 314.402466 108944.757812 323.272919 12143589.0 341.283875 1586836.25 398.240265 138819.0625 404.06308 112358.617188 425.860596 109529.0625 432.325897 7091805.0 450.33609 8102212.0 468.279175 250207.703125 468.346619 6602517.0 486.357361 7420314.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358156 PEPMASS=500.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(O)[C@]23C)cc1 INCHI=InChI=1S/C31H49NO4/c1-19(6-5-15-32-21-7-9-23(36-4)10-8-21)24-11-12-25-29-26(18-28(35)31(24,25)3)30(2)14-13-22(33)16-20(30)17-27(29)34/h7-10,19-20,22,24-29,32-35H,5-6,11-18H2,1-4H3/t19-,20+,22-,24-,25+,26+,27-,28?,29+,30+,31-/m1/s1 INCHIAUX=IOXLWJVSXQSQJA-WIYGJYCASA-N PUBMED=ALD_C24-cholicacid_Amine_batch4_P6_B9_2.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358156 SCANS=46 50.72015 189281.0625 51.592319 329041.25 51.594528 909847.0625 53.593399 178434.578125 53.595718 724733.0 55.055061 385691.375 55.596722 466405.0625 56.52454 155308.515625 67.055054 1304588.0 69.070679 1463109.75 75.107483 199389.28125 78.14283 211481.015625 79.054817 1269642.875 81.070488 2517270.5 83.086128 654716.1875 90.592773 204601.09375 91.054642 1472117.5 91.95784 186051.609375 92.551521 1377768.125 93.070473 2982743.75 95.08596 4402760.5 97.101463 239122.328125 105.070229 4200607.0 107.085907 4107844.75 108.044594 956803.625 109.101501 3252245.5 117.069817 1129673.375 119.085716 5182549.0 119.602043 188897.515625 121.101334 3187214.75 122.059967 238042.6875 123.067917 3347618.75 123.116821 1316566.25 124.075844 3837293.5 129.070145 671099.6875 130.065201 560967.5625 130.077744 283761.625 131.074081 302722.9375 131.085541 3511983.5 133.101181 4059230.25 135.116653 3410611.25 135.12619 286779.28125 136.075607 9693745.0 136.086029 499751.6875 141.06929 334255.125 142.077316 426711.75 143.085312 3061495.0 143.095367 218011.03125 144.093048 337601.15625 145.101105 6717290.0 147.067749 523659.59375 147.11676 4132031.5 149.08374 374163.5 149.132523 1729445.25 150.091843 236049.421875 150.414795 206293.578125 151.147675 235833.59375 155.085495 660666.25 156.093018 329754.25 157.100906 4277744.5 159.103439 271254.03125 159.116684 6639793.5 160.074493 219937.109375 161.132294 4168572.75 162.077271 316265.1875 162.091125 8495442.0 163.148117 1104870.875 169.100983 1168529.125 171.116562 3986323.0 173.13237 3273575.75 175.14798 1563858.75 177.163712 295776.625 183.117004 1032128.5 184.12468 392368.96875 185.13237 2631477.25 186.140686 270611.03125 187.147964 2166526.5 189.163605 1715761.25 190.122604 244048.28125 192.138031 4023548.75 197.133286 1037150.375 199.147995 2944563.5 201.163712 2459812.0 203.179932 476117.6875 211.148636 993019.3125 213.163513 15081782.0 215.179337 4713690.5 215.199921 310833.75 217.194839 411651.375 225.163879 576596.6875 227.179184 6622453.5 229.194595 2332105.75 231.174408 263156.71875 239.179443 909591.5 241.194839 3726720.75 243.209839 219528.234375 245.190521 251535.6875 253.195084 3353013.75 255.210495 1162171.5 267.210724 1780642.25 269.226776 392041.4375 271.205292 254784.796875 281.226074 1287828.125 291.230042 200665.578125 323.272858 18961418.0 336.231567 400204.6875 341.282471 1815575.75 446.341217 17800746.0 464.351898 17920676.0 482.290009 389936.75 482.362305 13267287.0 482.435394 281277.53125 500.297943 328936.0625 500.372559 9448210.0 518.97345 227566.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016358157 PEPMASS=454.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCS)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H47NO3S/c1-16(5-4-10-27-11-12-31)19-6-7-20-24-21(15-23(30)26(19,20)3)25(2)9-8-18(28)13-17(25)14-22(24)29/h16-24,27-31H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1 INCHIAUX=VKJBETCDOIYTRU-DPEPJAPDSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358157 SCANS=54 50.48148 1003897.875 56.050179 231915.109375 57.074699 91724.867188 61.01141 1007288.25 67.054848 508392.625 69.070534 545002.6875 69.908768 102026.335938 72.213631 109152.054688 79.05481 341363.53125 80.712677 100552.648438 81.070534 991254.1875 86.096809 464019.3125 90.03756 343989.875 91.054611 498796.90625 92.552856 489203.5 93.070259 773951.8125 95.085991 1546480.25 98.727669 124180.304688 100.005318 119181.070312 105.070251 1173107.125 107.085831 1447643.125 109.101433 1155376.375 111.308189 100413.523438 111.801041 121580.109375 116.053101 1501805.375 117.070099 361629.75 119.085732 1635005.875 121.101173 982950.6875 121.773331 104990.53125 123.116814 516102.09375 125.795311 105475.15625 129.069458 152620.203125 131.085495 1035239.375 132.951614 113438.867188 133.100983 1314142.0 135.116608 1173858.0 143.085281 987181.75 145.101028 2395243.25 146.099686 696885.5625 147.116852 1572378.375 149.132401 544365.5 156.093964 132196.3125 157.100983 1362759.125 159.116684 2056612.875 161.132111 1399541.75 163.147934 361797.4375 169.100708 279059.40625 171.11644 1611253.25 173.132675 1071236.625 175.148087 671158.9375 183.117249 280206.0 185.132599 881661.625 187.148026 687474.25 189.163589 554241.75 197.132797 244074.140625 199.147995 1127883.25 201.163361 797762.625 203.179352 153831.671875 203.598923 119516.96875 211.147873 514498.25 213.163528 4825399.0 213.184174 184351.4375 215.178955 1624515.875 225.164169 230585.578125 227.179184 2055583.5 229.194458 654301.875 239.179352 317007.75 241.195099 867293.9375 253.194153 1129001.875 254.201843 183429.296875 255.210434 367835.0 267.210022 536382.75 281.227325 456278.71875 323.272614 3362616.0 340.298767 915481.9375 341.283966 295361.0 355.246704 188213.4375 358.310944 435521.96875 376.32254 153743.359375 400.302887 4725788.0 400.343018 109426.265625 401.286957 177173.8125 418.313263 6573483.5 436.323792 6253971.0 454.334167 20147300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358158 PEPMASS=498.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C27H47NO5S/c1-15(5-4-10-28-21(14-34)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)3)26(2)9-8-17(29)11-16(26)12-22(24)30/h15-24,28-31,34H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,24+,26+,27-/m1/s1 INCHIAUX=CICZMDDBHMJFFF-YIIOVFERSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358158 SCANS=55 51.366692 75309.921875 51.537708 28008.697266 53.368038 95159.007812 55.055031 47604.929688 55.36927 165617.09375 56.05035 73147.765625 58.99585 61310.242188 67.054832 105020.078125 69.070618 230376.09375 79.054871 95128.359375 80.143944 41858.285156 81.070457 297204.125 81.194221 42568.367188 83.086182 97348.390625 86.097054 50141.410156 86.990501 74989.96875 88.022118 213347.421875 91.054489 212680.5625 92.550102 174467.1875 93.070229 316303.21875 95.085938 566098.75 97.101501 52779.460938 101.042183 61721.105469 105.000427 42789.199219 105.070099 380184.03125 107.085861 631445.5625 109.101387 350826.0 114.03756 94524.296875 117.070137 113682.007812 119.085808 587457.0 121.101601 324166.0625 122.026863 115132.625 123.116783 167332.8125 129.069778 69013.960938 131.085388 366456.5 133.101135 475426.0 134.026703 202407.171875 135.116852 353497.96875 141.069992 56414.621094 143.085373 447259.59375 145.101074 987175.375 147.116791 582084.5 149.132492 221854.453125 155.085632 64110.691406 157.100922 629886.4375 159.116653 845788.875 160.042465 625651.5625 161.132446 482729.1875 163.148117 135810.75 169.100937 163913.984375 171.116379 567154.5625 173.132645 523549.53125 175.148529 253211.296875 183.117065 127944.8125 185.132263 396828.375 187.1483 236976.25 189.164062 207902.75 190.089386 178945.9375 197.132446 178939.71875 199.148193 410293.375 201.163055 304407.625 203.180054 103796.265625 211.148193 216458.6875 213.14743 33402.558594 213.163422 2272389.5 215.179382 457200.59375 225.163025 214974.515625 227.179413 715823.5 229.195145 343219.96875 230.190033 73416.171875 231.174728 54980.726562 239.178894 157249.09375 241.194702 435416.78125 245.136429 43141.621094 253.194641 629199.8125 255.210815 120198.5625 256.135986 39445.847656 267.211029 189363.203125 269.225098 55218.363281 281.226074 155663.96875 323.272888 2436897.75 340.299286 102872.679688 341.281982 130249.117188 355.244446 139876.5625 398.288116 166510.9375 416.297607 76210.578125 427.264526 86490.9375 444.202179 57388.644531 444.292603 3383201.5 462.303101 1784427.75 465.731415 41561.40625 469.333069 43160.714844 480.313385 1684374.625 498.324188 3272025.25 END IONS BEGIN IONS TITLE=CCMSLIB00016358159 PEPMASS=451.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C27H50N2O3/c1-17(6-4-12-29-13-5-11-28)20-7-8-21-25-22(16-24(32)27(20,21)3)26(2)10-9-19(30)14-18(26)15-23(25)31/h17-25,29-32H,4-16,28H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1 INCHIAUX=VTTBTARGNZITQL-OMTPIOPPSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358159 SCANS=56 50.154209 552073.3125 52.820492 38309.21875 54.383911 42217.285156 55.05497 69217.046875 55.677219 47642.644531 56.050251 95438.3125 58.065769 161060.109375 66.415039 44827.109375 67.054863 211203.6875 69.070389 217172.921875 71.060982 89151.703125 73.076714 96024.5 75.092346 149049.78125 79.054688 172393.9375 81.070412 370654.34375 83.085938 80406.945312 84.081306 249645.0625 87.092247 315947.59375 91.054733 268423.96875 92.547951 123126.554688 92.554268 211211.546875 93.07029 413268.96875 95.086037 591662.6875 98.096626 74621.71875 99.092209 372749.5 101.107719 264399.21875 105.070198 668203.8125 107.085854 661275.6875 109.101601 360448.84375 110.096611 146350.84375 112.112221 75630.101562 113.107674 322884.1875 117.069939 139903.71875 119.085617 780348.875 121.101173 432063.96875 123.116737 208219.09375 124.112251 121306.765625 129.070511 71002.242188 131.085464 448687.5 133.101028 715568.75 134.096588 53174.355469 135.11702 540403.75 137.131561 69180.289062 141.139099 82974.148438 143.085724 405358.625 143.154144 291630.25 144.093384 66175.992188 145.101059 1088389.125 147.116699 692491.625 149.132324 367767.1875 155.085648 72654.945312 157.100998 647170.125 159.107132 33913.550781 159.116684 1064162.25 161.132309 597466.5625 162.127686 79143.890625 163.147949 205151.78125 167.154327 74335.601562 167.394318 51325.847656 169.101166 224130.265625 171.116837 653093.3125 173.132431 513867.96875 174.126877 78276.734375 175.147781 291391.875 176.143707 153019.03125 180.101166 55462.789062 180.93988 45335.699219 183.116608 187196.53125 185.132339 379034.28125 187.148666 314800.15625 188.142502 60549.425781 189.163361 174229.125 190.159286 79574.726562 197.13266 208671.828125 199.147873 372280.8125 201.16362 359081.84375 203.179276 120591.273438 209.133148 83604.914062 211.147629 359850.65625 213.163544 1282032.875 214.159622 60082.167969 215.179169 546586.1875 225.163483 168105.09375 227.179245 686350.125 228.175293 164622.765625 228.214584 51346.480469 229.195084 268066.0 230.189713 84388.484375 239.178879 152719.03125 241.195129 389380.625 242.190994 79179.6875 244.206116 130369.109375 251.179642 141526.59375 253.194489 449248.375 255.210266 156869.28125 265.195435 124595.664062 267.210541 187777.875 268.204803 75359.117188 281.226624 95355.078125 295.241272 82182.796875 321.257965 268154.875 323.27298 1148394.875 324.273438 70565.242188 338.283386 1591493.875 355.310089 1227208.5 356.295319 311457.9375 373.322815 377144.3125 374.304382 101304.5 383.292603 128342.632812 389.734375 62214.726562 391.330597 186584.03125 397.357513 2163778.75 415.311798 81653.023438 415.367889 3319795.25 415.424835 59045.527344 433.378235 3759381.0 451.388824 11099250.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358160 PEPMASS=556.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H53NO8/c1-16(5-4-10-31-22(14-32)27(38)28(39)24(36)15-33)19-6-7-20-26-21(13-25(37)30(19,20)3)29(2)9-8-18(34)11-17(29)12-23(26)35/h14,16-28,31,33-39H,4-13,15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23-,24-,25?,26+,27-,28-,29+,30-/m1/s1 INCHIAUX=JOAJQZIHIJEDFL-SKQQFTTMSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358160 SCANS=57 55.378731 2326.115234 59.818939 3494.751221 61.820099 3858.703613 72.77343 2651.647949 81.070343 7097.987305 90.16214 2797.273682 91.054733 2875.282227 92.552139 18200.443359 93.070374 5723.217773 95.086029 6115.081055 105.070099 10250.040039 107.085716 9463.397461 109.101578 6725.077148 119.085808 8145.711914 121.101097 5978.381348 125.455254 3104.384277 131.085236 10295.849609 132.778259 2956.147705 133.10112 4573.486816 135.116653 5068.514648 143.085281 5696.374023 145.101334 18784.123047 147.116699 9985.293945 155.084473 3724.405518 157.100983 12278.69043 159.116547 12960.174805 161.132233 4124.992676 169.100586 5626.999023 171.116669 12015.959961 172.48111 2953.304688 173.132355 7987.4375 174.075211 4244.695801 175.575699 3109.831299 176.091324 3492.415283 183.117493 3860.023193 185.132172 4326.117676 187.147964 4648.050293 199.147903 5541.186523 200.091034 3664.527832 211.147858 9988.144531 213.163803 16534.216797 215.179153 6468.291504 223.14769 3596.343994 227.179535 6160.45459 230.137833 4756.945312 253.195419 7207.434082 321.257355 12455.696289 323.271515 15278.78125 446.091187 3824.063965 454.330261 9768.397461 466.333313 14104.987305 472.342957 10443.408203 484.342682 30192.972656 502.352386 37387.351562 520.362732 47064.378906 538.37384 61513.113281 556.383972 83459.945312 568.853943 3506.597168 END IONS BEGIN IONS TITLE=CCMSLIB00016358161 PEPMASS=512.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H49NO5S/c1-16(5-4-11-29-22(9-12-35)26(33)34)19-6-7-20-25-21(15-24(32)28(19,20)3)27(2)10-8-18(30)13-17(27)14-23(25)31/h16-25,29-32,35H,4-15H2,1-3H3,(H,33,34)/t16-,17+,18-,19-,20+,21+,22+,23-,24?,25+,27+,28-/m1/s1 INCHIAUX=LJACGRHZVROISI-KGJQRPOYSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358161 SCANS=58 50.923061 94532.546875 52.924271 60542.222656 54.923061 16843.886719 54.925282 52024.890625 55.055092 35639.96875 56.05024 25485.035156 56.926529 138756.578125 62.573071 20580.003906 64.998543 17286.496094 66.312157 20252.216797 67.055008 101845.835938 69.070686 106263.507812 73.011169 23657.933594 75.785347 17501.880859 79.054802 84735.195312 81.070503 208078.5 83.086014 52990.722656 87.027061 37255.816406 88.039742 37680.0625 90.037628 75996.710938 91.054787 97675.1875 92.551529 82642.375 93.070351 209728.578125 95.086037 310268.96875 97.10144 18118.041016 102.037399 103430.242188 102.05529 66183.273438 104.053093 20675.386719 105.070297 345095.78125 107.085823 315848.90625 109.101433 222435.578125 117.070053 76856.039062 119.077728 30151.224609 119.085777 329622.75 121.101334 208410.078125 123.116821 58919.320312 124.111961 18297.902344 128.052856 100174.929688 129.069672 44001.410156 130.048996 21502.779297 131.085556 257111.65625 133.10112 326458.1875 134.026978 46344.570312 135.116837 194123.078125 136.022537 29258.703125 136.042633 55231.964844 142.077637 42869.046875 143.085587 305532.21875 144.092575 24284.78125 145.101044 561226.3125 147.116974 274428.6875 148.042389 118629.84375 149.132339 95942.171875 155.085251 71489.125 156.047668 47191.652344 156.093781 28101.005859 157.101242 374106.09375 158.099014 122874.015625 159.116837 511790.6875 159.12674 12025.267578 161.132584 221063.140625 163.147797 60037.433594 165.12706 20614.199219 169.100555 136886.140625 171.11676 335257.0625 173.132263 262144.84375 174.058197 457235.09375 175.06131 27435.021484 175.14801 114324.195312 176.052811 30841.755859 183.116684 102802.015625 185.132172 217671.78125 187.14801 110137.117188 189.163162 94439.828125 195.117493 24656.208984 197.132584 105072.257812 199.148026 287572.03125 201.163803 203006.484375 203.180634 48565.933594 204.105042 104513.171875 211.147858 176302.828125 213.147629 13531.530273 213.163544 1044808.0 213.184052 47205.328125 215.179428 260287.21875 223.146835 25201.798828 225.164108 110283.351562 225.184189 18521.720703 227.179153 446545.6875 229.195297 142905.34375 231.17366 32543.515625 237.163818 26011.763672 239.179199 141567.078125 241.194809 196433.4375 243.211075 35621.796875 253.194824 345342.96875 254.201797 22002.652344 255.21048 68684.953125 265.193695 34198.890625 267.209259 118247.15625 269.226105 30967.095703 279.210724 30956.529297 280.220001 23863.404297 281.224915 107317.617188 295.239655 21193.103516 321.257385 162328.015625 322.261536 38536.339844 323.272675 1111655.0 339.266815 124763.625 340.269653 32425.945312 341.277313 129500.289062 357.27652 55424.808594 359.284637 44951.621094 379.263672 23162.869141 380.33078 38482.070312 396.325226 42469.738281 412.30304 208282.21875 414.333344 31985.259766 441.267273 25057.707031 448.320374 27084.353516 458.307861 1894952.875 474.8992 20457.208984 476.318512 1268352.25 494.328552 1404949.375 512.33905 2746472.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358162 PEPMASS=409.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C24H44N2O3/c1-14(5-4-10-26-25)17-6-7-18-22-19(13-21(29)24(17,18)3)23(2)9-8-16(27)11-15(23)12-20(22)28/h14-22,26-29H,4-13,25H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21?,22+,23+,24-/m1/s1 INCHIAUX=LRDOMMYBCYIXMD-PALFSQKNSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358162 SCANS=59 53.30587 51839.800781 54.41547 53627.53125 55.05497 99150.320312 63.233749 67715.523438 67.054993 193414.875 69.070549 310911.90625 71.061218 372606.3125 71.064346 77067.296875 79.054688 278797.03125 81.070473 651307.875 81.133148 74292.53125 83.085777 79728.320312 83.649872 75872.515625 84.081161 245124.46875 85.211472 77636.46875 91.054459 251879.21875 92.551033 490317.0 93.070358 564576.625 95.086029 842031.25 97.101593 107477.765625 99.091927 573822.75 101.107697 401953.40625 105.070213 951612.375 107.085777 795055.625 109.101257 573721.4375 110.096573 134590.078125 117.070297 197750.109375 118.03688 68472.429688 119.085823 1318271.375 121.10157 756866.1875 123.116577 306521.09375 124.112961 107341.546875 131.08548 590813.0625 133.101044 906650.1875 135.11647 658535.5 139.122543 87496.117188 141.139008 102339.109375 143.085327 673525.375 145.10112 1458002.125 147.116623 852535.0 148.112686 106667.953125 149.132065 335974.53125 155.084778 116815.59375 157.101044 863636.875 159.116745 1558973.5 161.132217 769410.75 162.127808 122025.210938 163.147781 193517.375 169.100739 236023.015625 171.116806 1008031.9375 173.132385 808946.125 174.127655 155811.4375 175.147888 390633.125 176.143463 273980.1875 183.116959 167676.625 185.132263 552285.1875 187.148209 425654.375 188.142609 103483.382812 189.163528 298807.59375 190.15889 137654.8125 197.133011 205604.4375 199.147537 639923.0 201.16391 387073.625 203.179062 103008.34375 211.148041 469248.15625 213.163589 2490796.75 215.179916 761946.1875 225.164032 123127.898438 227.179398 1044874.6875 228.174042 365571.96875 229.194794 324521.8125 230.189331 178395.8125 239.178711 325330.6875 241.195679 379592.28125 244.205856 147541.75 245.200531 191534.40625 247.216202 94824.007812 253.194382 513233.40625 255.210251 256569.578125 256.206238 122914.65625 267.209717 235999.421875 281.226807 165237.453125 283.24173 97298.390625 296.23764 101860.257812 297.257202 124748.539062 321.257507 249301.609375 323.272644 2235643.0 338.283783 3484489.5 338.325073 175437.359375 341.283051 132815.40625 355.310242 7551102.0 356.294952 553554.75 373.32077 5923643.5 391.331543 4347356.0 409.341827 4466137.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358163 PEPMASS=465.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H52N2O3/c1-18(7-6-14-30-13-5-4-12-29)21-8-9-22-26-23(17-25(33)28(21,22)3)27(2)11-10-20(31)15-19(27)16-24(26)32/h18-26,30-33H,4-17,29H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25?,26+,27+,28-/m1/s1 INCHIAUX=GXGPMLQFSGZQCC-GHYWEWOGSA-N PUBMED=ALD_C24-cholicacid_Amine_batch5_P6_C4_2.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358163 SCANS=64 51.711491 1204331.125 54.05827 58223.832031 55.05508 116030.484375 56.05035 66588.445312 56.623821 68708.8125 57.07069 76930.59375 58.942768 67001.15625 67.054764 224651.09375 69.070473 332630.59375 70.065758 118353.054688 71.061073 182278.15625 72.081551 381198.4375 79.054688 266254.21875 81.07048 665882.4375 83.085953 193763.65625 84.0812 419682.65625 86.096573 128588.234375 87.023537 71249.25 87.09182 95761.148438 89.107719 403585.1875 90.205009 73560.84375 91.054657 257675.703125 92.551392 450307.4375 93.07032 710766.0625 95.048691 71876.609375 95.085922 1049452.0 97.101273 120994.015625 99.091988 311202.9375 101.107651 873092.375 105.070221 1017958.0 107.085747 1147668.125 109.101463 676458.0 110.097008 398613.4375 110.249786 69888.539062 111.893944 66779.210938 113.107552 418651.90625 116.349327 127182.828125 117.069939 215282.890625 119.085701 1397028.125 121.101273 870823.9375 122.096573 117879.90625 123.116966 217576.390625 124.112152 225491.5 127.122772 527186.3125 128.062881 76850.257812 129.069931 155903.109375 131.085297 716426.0 133.101105 1161575.25 134.096481 104708.296875 135.116699 887087.875 143.085312 621880.5 145.101013 1701412.625 147.116623 1051017.0 148.111877 180319.75 149.132263 572006.125 150.128235 89411.445312 150.95282 75906.804688 155.08551 204653.046875 155.154053 171187.578125 156.093903 101542.101562 157.101044 1218942.875 157.169403 427904.1875 159.116653 1764065.0 160.111694 91028.585938 160.993729 75770.65625 161.132263 1011231.3125 162.127457 215995.359375 163.148148 195791.75 169.100861 402843.71875 171.116547 943211.75 173.132355 873927.875 175.147964 456124.15625 176.143341 354691.1875 178.723984 72331.257812 181.099518 91007.96875 183.116653 257951.78125 185.132294 714765.6875 187.148315 427843.5625 189.164062 239915.96875 190.159134 96865.25 197.132385 426270.59375 199.147934 782485.1875 201.163803 650558.0625 202.160492 83246.34375 203.180283 198378.765625 209.131439 115713.757812 211.147797 632130.0 213.163528 2545084.5 214.158615 96296.75 215.179565 803882.0625 221.91127 83184.039062 225.163467 315056.0625 227.179443 1054656.25 228.173996 388180.59375 229.195221 432228.21875 230.189682 130367.054688 231.174118 86993.984375 239.179001 328389.875 241.194748 564784.75 244.205414 155430.375 251.179596 202448.875 253.194458 913307.3125 255.21051 336440.90625 265.195007 104735.265625 267.21109 317704.875 279.210846 157164.859375 281.226746 209914.796875 282.2211 112527.085938 295.240326 210802.96875 310.253418 95970.976562 321.255066 413472.0625 323.272644 1995028.625 338.283386 3139121.5 338.324615 136344.78125 341.280914 114502.914062 355.276611 58966.871094 355.310089 2807307.5 355.354309 121624.054688 356.293732 626036.8125 373.320465 1128513.75 374.304443 143109.765625 391.332672 467374.59375 409.34021 198433.1875 411.372803 3049372.0 429.383484 5453272.0 447.329651 148468.03125 447.393799 6222715.5 465.404419 23413408.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358164 PEPMASS=555.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H50N2O5/c1-20(5-4-16-34-22-8-6-21(7-9-22)31(40)35-19-30(38)39)25-10-11-26-24-18-29(37)28-17-23(36)12-14-33(28,3)27(24)13-15-32(25,26)2/h6-9,20,23-29,34,36-37H,4-5,10-19H2,1-3H3,(H,35,40)(H,38,39)/t20-,23-,24+,25-,26+,27+,28+,29+,32-,33-/m1/s1 INCHIAUX=ADAMMPOEPOJJKW-SRSWUHAPSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch3_P6_B3_2.mzML:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358164 SCANS=65 50.43232 2519.59375 51.370419 6300.785645 53.371559 3959.75708 63.93404 2792.185059 67.054893 6470.555664 68.969299 2636.730225 69.070534 9692.110352 73.17025 2958.49292 74.42025 2889.154785 75.689957 2869.267578 77.03019 3264.41333 79.05484 9840.019531 81.070457 44835.007812 91.054657 8282.637695 92.552528 19801.398438 93.070358 26324.574219 95.085991 44261.082031 105.070068 34107.640625 106.065727 2770.432129 107.085823 34741.25 109.101318 25878.964844 119.085747 23444.361328 120.04454 8949.981445 121.101196 29462.101562 122.0961 5462.474609 123.11673 10598.681641 128.988876 2803.229248 129.069885 3691.937256 131.073059 3827.790283 131.085144 7268.454102 132.080414 8321.229492 133.101044 26588.089844 134.059998 10578.851562 135.116821 40716.96875 137.132462 7017.586914 138.054855 8606.035156 142.268112 3516.733887 143.086548 4440.453613 145.100952 15676.813477 147.116699 35599.886719 149.13237 40004.808594 150.055069 41083.089844 157.101227 3450.533691 159.116623 26397.953125 160.0755 8485.017578 161.132248 55812.390625 161.301239 3156.110352 163.147797 33915.574219 172.404312 3139.44458 173.132523 9588.755859 175.147934 39868.769531 176.070343 38226.566406 177.163315 7356.306641 185.131638 3459.200195 187.147919 6428.292969 189.163376 27740.851562 199.149048 4527.650391 201.163788 28921.265625 203.179474 11068.039062 206.117706 12184.786133 210.965012 3064.85791 213.163361 4491.348633 215.179321 31648.587891 217.194229 7494.657715 229.195038 13506.911133 243.211075 16191.756836 255.211777 5123.954102 257.226105 3633.564453 269.226105 4566.250488 283.240784 3486.387695 286.178802 4281.30127 323.272064 4228.708496 325.287964 59421.300781 382.273132 5643.471191 426.313171 5253.542969 444.325409 111457.789062 462.335846 138510.90625 462.912537 3118.56958 480.346344 88005.929688 519.356079 11264.588867 END IONS BEGIN IONS TITLE=CCMSLIB00016358165 PEPMASS=572.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H50N2O5/c1-20(5-4-16-34-22-8-6-21(7-9-22)31(40)35-19-30(38)39)25-10-11-26-24-18-29(37)28-17-23(36)12-14-33(28,3)27(24)13-15-32(25,26)2/h6-9,20,23-29,34,36-37H,4-5,10-19H2,1-3H3,(H,35,40)(H,38,39)/t20-,23-,24+,25-,26+,27+,28+,29+,32-,33-/m1/s1 INCHIAUX=ADAMMPOEPOJJKW-SRSWUHAPSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch3_P6_B3_2.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358165 SCANS=67 51.370609 8224.925781 61.543209 2719.56665 67.05484 3971.087158 69.070503 4997.685547 72.01458 2942.766113 75.030991 3407.459961 79.054817 5113.093262 81.070541 20731.255859 91.054611 3954.945068 92.548042 6731.462891 92.554543 11791.983398 93.070251 10535.475586 95.086067 27927.099609 105.070251 14291.249023 107.085953 18637.546875 109.101402 9462.163086 119.08593 14058.655273 120.044182 3460.355713 121.101372 16042.892578 123.11689 6897.854492 132.080994 5259.196289 132.89769 2938.296387 133.101151 10561.993164 134.059982 5699.191895 135.11673 20660.626953 135.868942 3075.068848 137.132431 3325.010254 138.055023 4244.83252 145.101074 6770.144531 145.447037 3220.229248 147.11647 16453.789062 149.132584 22146.601562 150.054947 19007.482422 159.116516 13983.000977 161.132217 34200.132812 162.516434 3131.910645 163.147308 19124.492188 170.010406 3010.376465 173.131836 6237.935547 175.147751 15137.81543 176.070618 25379.357422 187.147675 4632.201172 189.163773 20240.175781 201.164047 12862.360352 203.179031 7043.70752 206.117615 10559.223633 215.179916 19872.462891 217.195007 6698.509766 229.193924 9334.322266 243.210236 8748.5625 318.697327 3237.377441 325.288696 44840.4375 382.272339 4425.902832 444.325043 70870.726562 462.335602 154186.6875 480.347351 54376.578125 519.356628 21380.953125 520.86615 3674.091064 END IONS BEGIN IONS TITLE=CCMSLIB00016358166 PEPMASS=466.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C27H47NO5/c1-15(6-5-11-28-16(2)25(32)33)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)10-9-18(29)12-17(26)13-22(24)30/h15-24,28-31H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,24+,26+,27-/m1/s1 INCHIAUX=RBNXLPRSURTZQK-VUTWOBEKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358166 SCANS=71 51.816792 40536.191406 52.784901 3873.867188 54.60931 3923.707764 55.05518 4775.878906 56.031479 4134.504883 56.050339 5527.237305 57.847038 3803.939453 58.06591 7493.998047 62.588459 5272.777832 63.2705 5023.322266 67.054848 24284.867188 68.148918 5457.518555 69.070717 36654.132812 69.073891 6512.60791 74.060753 9585.022461 74.615784 4458.744141 79.054787 23906.705078 81.070534 59226.046875 82.065773 26289.861328 83.086182 10897.503906 84.081421 10222.896484 90.055733 9414.430664 91.054733 30657.626953 92.548782 12316.264648 92.554832 8945.962891 93.070389 59680.945312 95.086052 94397.570312 97.10141 8991.481445 102.055382 46643.078125 105.070297 93789.617188 107.079132 7531.521484 107.085861 98218.828125 109.10157 70538.695312 112.112419 34170.132812 116.114853 4617.525391 117.070068 22337.394531 119.085716 90189.398438 121.101242 64449.910156 121.176521 4600.224609 123.117027 34616.058594 128.070694 135926.953125 128.080307 6390.42627 129.069962 16646.59375 130.077911 8198.115234 131.085388 60842.835938 132.689819 5845.005371 133.101135 87239.007812 135.080429 5117.75293 135.116867 65835.609375 137.131683 5120.150391 143.085556 91125.65625 145.10112 156604.578125 147.116669 79596.898438 149.13269 42120.46875 155.085312 11053.188477 157.101059 123159.109375 158.106644 6108.769531 158.117706 55749.460938 159.1035 6802.254883 159.116714 147074.890625 161.132507 87088.65625 163.147842 16377.759766 169.101196 24230.078125 171.116562 99829.9375 173.132324 88437.875 175.14743 34278.113281 177.164169 5814.447266 177.860672 5624.682617 183.116928 20439.248047 183.895721 4954.287109 185.132324 61664.476562 187.147812 37057.5625 189.163223 34468.296875 195.115952 8387.073242 197.132355 24032.916016 199.148148 74309.585938 201.163834 59481.203125 203.179382 18605.193359 211.14772 38581.726562 213.163574 334530.75 215.179169 107802.078125 225.163803 22499.294922 226.407135 5414.862305 227.179092 145419.28125 229.194901 58991.953125 239.179306 33086.367188 241.194962 61207.671875 243.211349 6068.570312 245.507751 6002.810059 251.179428 6263.721191 253.194901 105080.828125 255.210297 20186.072266 267.209778 26813.726562 269.226013 11626.314453 273.184082 7395.762695 281.22583 24323.759766 295.24234 6943.63916 297.257599 9068.087891 299.199677 6192.091309 302.210724 11560.591797 321.257233 8072.970703 323.27301 366009.25 341.283966 34073.660156 355.262512 9144.585938 366.315918 78057.1875 368.331482 13940.191406 374.844116 5878.731934 384.32486 27572.455078 386.342102 7147.942383 399.217346 14208.238281 402.336243 20806.087891 412.320557 627278.1875 430.271454 10924.880859 430.331482 406786.3125 448.342255 387092.0625 448.390656 4403.36084 466.3526 849030.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358167 PEPMASS=509.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H48N2O6/c1-15(5-4-10-30-21(26(35)36)14-24(29)34)18-6-7-19-25-20(13-23(33)28(18,19)3)27(2)9-8-17(31)11-16(27)12-22(25)32/h15-23,25,30-33H,4-14H2,1-3H3,(H2,29,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,25+,27+,28-/m1/s1 INCHIAUX=HXIFQGNGQJXWRE-RUUBDQARSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358167 SCANS=76 50.59156 7375.091309 52.592651 7185.16748 54.59388 6887.297363 56.39333 2626.560303 56.59523 13496.641602 57.41877 2179.575928 59.834679 2735.701172 64.360764 2480.142822 67.054848 6729.316406 69.070427 8747.583984 74.18779 3119.713623 79.054787 6755.507812 81.070686 15916.90332 84.081444 3505.803467 87.055946 4168.046875 88.039742 10685.399414 91.054909 6483.370117 91.242668 3137.781494 92.553078 13719.129883 93.070183 19618.212891 95.086143 22196.890625 96.080811 5596.50293 98.096741 8126.641113 105.07032 28753.626953 107.085861 23155.154297 109.101517 26478.167969 114.055168 13291.466797 117.069817 4081.096191 119.085609 32309.097656 121.101341 16146.856445 123.116913 6678.261719 129.06987 4494.005859 131.085434 19270.044922 133.051575 3517.594238 133.060165 14541.493164 133.101242 21924.777344 135.116898 16218.763672 142.08638 25162.662109 143.085602 21713.013672 144.101852 4879.481445 145.060928 9696.642578 145.101181 54555.609375 147.117065 23491.832031 149.132446 10979.299805 154.049469 4357.599609 155.086044 9033.678711 157.101028 41377.214844 159.116562 45022.808594 161.132339 24961.708984 163.147766 4618.707031 169.100815 15966.513672 171.076157 23465.544922 171.116455 33670.046875 173.132446 27736.347656 175.147903 11533.884766 183.116928 16503.978516 185.13205 18313.085938 187.148163 12152.946289 189.163162 8213.188477 195.116394 7559.693848 197.132614 12902.472656 199.147781 20706.423828 201.163345 14982.573242 209.131256 3058.579834 211.14801 38272.773438 213.163559 67305.9375 215.179291 21401.654297 223.148743 6892.691406 225.163406 13549.632812 227.179413 32038.408203 229.195251 12375.198242 231.172791 2993.287109 237.164139 5112.428223 239.17923 14764.006836 241.194733 16129.738281 249.165146 3634.689697 251.178436 19022.46875 253.195572 22534.435547 255.210617 5813.84082 265.195526 6260.693359 267.210266 12194.202148 279.210236 6980.272461 281.225922 5286.427734 295.242279 4498.330078 321.256775 35300.683594 323.272583 84322.765625 339.267059 3145.347656 341.283936 6027.364258 350.283386 11969.701172 352.299713 5500.263184 366.312958 5327.024902 381.889282 3282.500488 392.295807 8327.483398 396.289581 53507.382812 409.319885 4971.602539 410.304474 5537.033691 414.300323 7041.775879 455.32605 150775.546875 473.267273 5578.321289 473.337006 153681.984375 491.347473 128492.226562 509.358063 241809.484375 509.436096 6884.150879 END IONS BEGIN IONS TITLE=CCMSLIB00016358168 PEPMASS=510.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H47NO7/c1-15(5-4-10-29-21(26(35)36)14-24(33)34)18-6-7-19-25-20(13-23(32)28(18,19)3)27(2)9-8-17(30)11-16(27)12-22(25)31/h15-23,25,29-32H,4-14H2,1-3H3,(H,33,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21?,22-,23?,25+,27+,28-/m1/s1 INCHIAUX=GBUFTTHOAAQKOF-RUUBDQARSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358168 SCANS=80 50.700809 12141.557617 52.701908 6644.396973 54.70306 6318.575195 55.054852 3476.381104 56.7019 3091.06665 56.704319 11259.548828 56.708431 2933.88208 63.686539 2565.121338 63.76944 2888.412598 66.817543 2657.239014 67.054626 7902.510742 67.676987 2931.027832 69.07016 13277.453125 70.322777 2744.729248 79.054413 7267.768555 80.049873 3854.45874 81.070503 27751.976562 83.085701 6561.665527 86.023514 2851.30127 88.039429 5202.591797 91.054283 12739.749023 92.548447 11310.192383 92.555092 8594.1875 93.070374 24820.238281 95.086021 41899.410156 99.044182 3916.878174 100.039413 5416.537109 102.055 4900.191406 105.070251 41506.40625 107.085716 36938.777344 109.101532 32395.273438 114.055107 3304.338867 117.069427 8933.839844 119.077904 3050.876709 119.085663 45173.449219 119.459152 3093.826904 120.065948 16952.675781 121.101517 23337.888672 123.079781 3152.299072 123.116783 16467.246094 126.055222 17757.595703 128.03334 13755.251953 129.069199 4852.319336 131.085449 27125.271484 133.101212 43159.863281 134.043961 9891.711914 135.116653 29768.496094 142.086624 18124.083984 143.075378 2776.655518 143.085342 31520.070312 145.10112 77451.875 146.044373 21196.46875 147.116898 38002.371094 149.132645 20838.705078 149.840103 3735.73291 151.147461 2935.015869 154.049774 16967.423828 155.084457 5733.473145 157.101059 54804.648438 157.475784 3751.834473 159.116699 69872.257812 161.132355 32681.697266 163.147141 12822.889648 167.086823 3397.85498 169.100021 12371.261719 171.102615 3715.743652 171.116379 45965.3125 172.060272 52763.519531 173.13208 37568.890625 175.147903 18149.099609 177.161499 3225.810059 183.116898 16888.755859 184.122437 3707.184326 185.131851 23406.775391 187.148239 17571.296875 189.162292 13946.660156 195.11554 3851.357178 197.132233 15391.625977 199.148239 34634.941406 201.163162 22466.695312 202.105515 9579.943359 203.17778 5329.450684 209.131378 4340.839844 211.148224 21139.9375 213.163498 138746.078125 215.179169 35918.066406 223.147034 4282.052246 225.16188 10986.242188 227.179199 52219.296875 229.195007 24727.306641 231.171982 4629.265625 239.177673 9422.688477 241.195084 29370.441406 251.176926 5557.566895 253.194748 46352.714844 255.20871 13701.15332 266.645721 3099.485352 267.210175 16564.732422 269.222595 5409.000488 281.226562 14925.885742 297.253815 4132.074707 321.253937 8949.005859 323.27298 165274.734375 341.283234 6485.438965 346.199066 4060.197998 355.264374 5516.160645 384.325073 3622.936279 396.28595 14482.323242 410.300049 9591.03125 412.318115 4247.765137 456.309692 229344.21875 457.24765 3221.66626 474.319305 124059.476562 492.328888 114165.0 492.425934 4209.804688 510.336884 170599.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016358169 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C29H50N2O6/c1-16(5-4-12-31-22(27(36)37)8-9-25(30)35)19-6-7-20-26-21(15-24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,31-34H,4-15H2,1-3H3,(H2,30,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,24?,26+,28+,29-/m1/s1 INCHIAUX=RTSALWYRTROKLT-XXNFOXOISA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358169 SCANS=84 54.374729 2522.414551 58.15255 4804.804688 60.807598 2430.927734 72.081413 5541.72168 73.028923 3184.88208 81.070534 5296.891113 84.044983 3488.251465 86.060501 2929.806396 88.022018 2576.369629 89.059929 3096.620605 92.54995 13159.952148 92.556236 4153.23584 95.085838 6314.755859 100.601929 2769.389648 105.070152 5097.897949 109.101631 3400.012207 114.055 5681.64209 119.085587 7007.727539 130.049927 24264.707031 133.101486 5055.484375 142.049728 9049.750977 143.085693 4240.449219 145.101028 11541.073242 147.117325 5699.02832 157.100891 6389.507324 159.116547 15638.087891 161.133194 3138.65625 171.116272 5644.782227 185.132614 2906.328369 197.132828 3141.296143 198.112778 4267.910645 199.147781 3282.893555 199.765503 3227.883789 213.163651 11871.371094 216.531448 2990.586914 225.162186 2839.586182 227.17894 3796.311035 239.178589 2840.533203 241.194885 3536.085693 242.636124 2900.885254 253.195175 4351.342773 323.272705 7847.865234 337.383362 3158.683594 452.313751 10293.663086 469.341492 11831.003906 487.353455 20533.462891 505.364319 25552.253906 523.372192 72940.734375 523.435059 4843.188477 END IONS BEGIN IONS TITLE=CCMSLIB00016358170 PEPMASS=452.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H45NO5/c1-15(5-4-10-27-14-23(31)32)18-6-7-19-24-20(13-22(30)26(18,19)3)25(2)9-8-17(28)11-16(25)12-21(24)29/h15-22,24,27-30H,4-14H2,1-3H3,(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,22?,24+,25+,26-/m1/s1 INCHIAUX=OUZFMLALCNWGCB-XSYWVNRJSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358170 SCANS=87 50.25946 60194.78125 54.067692 4406.706543 55.054951 15443.696289 60.045059 11786.554688 66.42498 4470.493652 67.055 51232.3125 68.050232 41606.78125 69.067177 6696.905273 69.070641 81572.53125 71.560417 4241.495605 76.039848 11102.333984 78.740227 4398.419922 79.054817 49387.210938 81.070503 134262.78125 83.086159 32501.496094 88.039864 89390.671875 91.05468 57038.785156 92.548103 13373.768555 92.554512 24149.988281 93.070374 125920.507812 95.085991 206933.640625 95.09227 8346.472656 97.101486 18017.025391 98.096764 64871.957031 105.063187 11643.391602 105.070213 199492.5 107.085823 205551.25 107.091248 2797.209473 109.064903 6883.879395 109.09436 9711.606445 109.101463 157065.84375 111.117012 5741.556641 114.055183 315328.65625 114.090393 5409.550293 115.054466 7540.758301 117.070091 52998.101562 119.076897 4519.666992 119.085663 218495.875 121.101257 130269.15625 121.107933 2898.255859 123.116898 70326.164062 123.563248 5520.25 128.0616 10322.947266 128.070633 13063.045898 129.069672 27450.4375 131.085556 147501.84375 133.101166 201032.09375 135.11673 144690.03125 137.132278 12716.75293 142.077286 15700.779297 142.086929 34015.847656 143.08548 178143.6875 144.093506 7911.999512 144.101944 136531.109375 145.101089 417940.75 145.11322 9521.21875 147.105469 10874.646484 147.116714 177387.34375 149.132416 87871.78125 155.085129 26384.324219 156.092773 13634.356445 156.380325 5248.242676 157.087921 9175.511719 157.101074 270615.125 159.103134 12232.490234 159.116699 345276.59375 159.126602 6864.855957 161.118637 10049.599609 161.132324 212283.03125 161.142441 3224.7771 162.873672 5320.834473 163.147873 52942.273438 165.127365 5991.452637 167.07074 10839.769531 169.100937 40620.984375 170.107803 6987.793457 171.116608 259018.046875 172.124115 9293.21875 173.132324 198418.078125 175.147797 89944.992188 177.163177 11281.214844 181.101776 4951.453613 182.118011 7181.385254 183.116623 47130.527344 184.133804 10610.350586 185.115784 7712.024414 185.132355 152163.046875 187.14801 93944.484375 189.163818 72920.21875 194.118774 9197.979492 197.132294 63752.964844 199.148056 181726.109375 201.144958 7337.162109 201.163559 128351.65625 203.17926 34514.199219 209.132584 7671.857422 210.148605 5386.021484 211.14798 74330.25 213.163483 887907.8125 215.17923 216146.109375 217.194458 11955.555664 223.146194 6441.412598 225.163483 55462.945312 227.156357 11739.828125 227.17923 330969.28125 229.194839 109625.570312 231.173798 12354.720703 236.165085 8664.207031 237.162582 9345.053711 239.17981 52201.777344 241.195007 153951.34375 241.806183 5121.591309 243.210007 11353.101562 245.189865 12162.686523 251.179504 10593.914062 253.194702 217013.546875 254.202179 14339.44043 255.20993 45840.027344 255.564987 4928.01123 257.225372 9193.685547 265.196899 6947.344727 267.21048 78360.46875 269.225006 18339.458984 270.465027 5389.763184 271.167419 5559.001953 279.209167 5378.817383 281.226013 51222.253906 288.195465 32298.111328 290.211945 14535.228516 293.229248 5706.513184 295.241699 9515.25 297.257416 20716.025391 304.225952 9731.362305 321.257202 14679.990234 323.272888 858544.5 341.282562 52054.46875 344.256958 8960.700195 352.298981 59030.886719 354.315552 17740.054688 370.310974 16074.444336 381.206085 14087.693359 385.236542 10842.152344 388.319824 11513.527344 398.304962 1292863.875 399.215973 18786.025391 403.246613 8628.44043 416.31543 788146.5625 417.225037 9360.78125 434.325867 633346.3125 452.335693 1111290.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358171 PEPMASS=551.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C31H54N2O6/c1-17(2)28(29(38)39)33-26(37)16-32-12-6-7-18(3)21-8-9-22-27-23(15-25(36)31(21,22)5)30(4)11-10-20(34)13-19(30)14-24(27)35/h17-25,27-28,32,34-36H,6-16H2,1-5H3,(H,33,37)(H,38,39)/t18-,19+,20-,21-,22+,23+,24-,25?,27+,28+,30+,31-/m1/s1 INCHIAUX=VVSNPLMMXBXTEV-QSZIJHMLSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358171 SCANS=88 50.271599 2279.843262 55.26358 2260.719482 56.329449 2311.861572 56.932999 2979.848389 57.264641 3274.368164 61.266819 4055.7146 67.054993 2764.743652 70.065971 3861.873047 72.081284 4569.911133 74.801933 2446.923584 81.070381 6136.723145 87.884361 2959.875 92.552643 12708.589844 93.070221 4879.194336 95.085922 6597.683105 98.096802 9800.55957 105.070007 4565.335938 107.085587 9495.113281 109.101372 7146.068359 119.085831 5818.234375 121.100761 3959.046143 121.82959 3223.294189 123.116837 3711.933594 129.102341 3410.565674 131.085999 5589.30127 133.101135 5915.838867 135.116913 3336.387451 138.127945 2647.403076 143.085571 4297.442871 145.101059 12103.044922 147.115631 6926.494629 157.100998 12065.549805 159.116119 13719.97168 161.132034 6948.879395 164.731598 2790.755615 169.100708 6596.675781 171.116821 11973.740234 173.132172 7123.84375 175.10791 4453.407715 175.147842 4429.193848 183.116776 4805.554688 185.132767 8077.22998 187.148392 5210.697754 197.059448 3266.758545 199.148056 5703.170898 201.16333 3740.856689 211.1474 14098.336914 213.12352 7004.939941 213.163025 29022.353516 215.178299 4872.624512 225.163437 6405.170898 227.179489 8479.28125 239.178513 3837.192627 244.206802 3200.703369 251.178589 4034.099609 253.195023 10994.115234 321.256897 12136.742188 323.272461 29173.269531 352.299225 42168.550781 370.30896 12426.417969 388.318481 3768.064697 404.404419 3284.470703 413.539734 3330.391602 431.911102 3525.607178 492.370453 6188.463379 497.372406 56836.050781 515.384583 58379.703125 533.394775 51276.6875 551.324219 5006.037598 551.405029 79375.734375 578.166565 3223.601807 END IONS BEGIN IONS TITLE=CCMSLIB00016358172 PEPMASS=494.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H47NO4S/c1-16(5-4-11-29-22-9-12-34-26(22)33)19-6-7-20-25-21(15-24(32)28(19,20)3)27(2)10-8-18(30)13-17(27)14-23(25)31/h16-25,29-32H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23-,24?,25+,27+,28-/m1/s1 INCHIAUX=CPPYVNPWBANJRG-KGJQRPOYSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358172 SCANS=90 50.922791 15530.958984 51.44273 10218.801758 54.76646 15176.169922 54.931129 13863.259766 55.054829 16761.861328 67.054893 29483.359375 69.070511 34579.617188 72.081223 15366.019531 78.569443 12109.657227 79.054832 22651.677734 81.070488 74000.578125 90.037407 12277.266602 91.05468 38675.59375 92.550667 56302.210938 93.070282 63630.726562 95.085922 92476.257812 102.037491 60291.183594 105.070427 85307.078125 107.08596 108129.578125 109.101486 73757.867188 117.070152 18188.056641 118.031837 15596.455078 119.085777 96799.234375 121.101158 75300.78125 123.11702 30458.298828 125.799667 13346.145508 128.053024 44327.105469 130.031937 14372.34375 131.085587 78399.78125 131.936249 14879.041016 133.101379 108214.578125 135.116669 59663.457031 143.08551 83323.75 145.101288 131577.4375 147.116669 101187.890625 149.132416 37790.527344 156.047714 109972.328125 156.101685 36845.886719 157.101028 112636.632812 158.099686 49433.855469 159.116821 158521.4375 161.132156 104935.054688 163.147141 24342.652344 165.992432 14560.035156 169.100937 36142.609375 171.116714 88301.75 173.131912 82921.90625 175.147537 50553.632812 182.344849 16150.5625 183.116928 18304.558594 185.132553 60301.773438 186.094391 22947.644531 186.727921 13836.931641 187.148346 34049.609375 189.163116 27272.78125 197.131927 20123.599609 199.14798 67153.328125 201.163895 52379.644531 203.179489 25121.976562 211.147858 47760.023438 213.163544 269764.8125 215.178864 102994.898438 225.163055 37597.0 227.179352 129853.757812 229.194733 51976.929688 239.179993 24465.492188 241.194489 73297.757812 251.179459 20575.947266 253.195648 94363.140625 255.210083 19215.451172 260.862976 14861.361328 267.209991 38475.8125 281.22699 21553.769531 302.192383 39584.660156 321.25708 17375.511719 323.273071 573950.0 341.283966 25272.015625 354.83078 13443.581055 394.344574 42813.6875 412.303589 185669.78125 412.353577 25058.652344 430.314575 22157.916016 440.2966 547023.875 440.350342 169704.53125 441.261993 30271.070312 458.306274 265230.78125 458.361938 139936.078125 476.309937 138585.546875 476.377777 123149.578125 494.324677 73428.96875 494.385406 349663.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358173 PEPMASS=508.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C30H53NO5/c1-6-17(2)27(28(35)36)31-13-7-8-18(3)21-9-10-22-26-23(16-25(34)30(21,22)5)29(4)12-11-20(32)14-19(29)15-24(26)33/h17-27,31-34H,6-16H2,1-5H3,(H,35,36)/t17-,18+,19-,20+,21+,22-,23-,24+,25?,26-,27-,29-,30+/m0/s1 INCHIAUX=AKEMRHXJFMTGMD-YAZNBDIESA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358173 SCANS=94 50.485168 8118.706543 52.48621 6788.978027 54.487301 6784.494141 55.055099 4103.536621 56.488708 13150.051758 58.375549 2290.390137 64.200912 2608.995117 67.054932 6995.303711 68.406517 3449.075195 69.070641 10012.431641 70.640068 2614.970215 79.054939 5958.702637 81.070572 18815.890625 86.096939 10073.22168 88.039932 3120.719971 91.054832 9600.46582 92.551933 18310.203125 93.070236 14757.624023 95.086021 32722.101562 98.097099 5456.444336 99.59623 2719.196777 100.112396 7866.241699 105.070213 27158.769531 107.085876 29512.568359 109.101357 17958.011719 116.107201 6065.416016 117.070007 4008.096436 119.085793 26228.195312 121.065399 2753.353516 121.101227 15737.175781 123.1166 6550.120605 124.112282 13366.459961 124.919449 2974.349854 126.128059 6416.791504 131.085297 14512.560547 132.10199 6330.864258 133.100952 26093.492188 135.116623 18307.210938 143.084991 20301.291016 144.102142 8624.930664 145.101028 37843.292969 147.116531 24212.589844 149.132385 10561.469727 154.158859 15828.241211 157.101227 24632.107422 159.116699 38530.398438 161.13266 28659.849609 163.147903 3811.360596 169.101318 8352.030273 170.117569 38642.988281 171.116821 19999.171875 173.132568 22204.361328 175.147858 14394.283203 183.116608 9865.5625 185.13298 11178.194336 187.148376 13445.21582 189.163864 8711.054688 197.132614 6251.208008 199.147476 21696.326172 200.164963 9579.143555 200.750687 3226.681885 201.164093 15268.458008 203.178955 3940.117432 211.148041 9604.841797 213.16362 77323.945312 215.179626 23061.785156 225.16449 9325.123047 227.178955 29654.205078 229.195007 13711.951172 239.179825 6570.086426 241.194962 16200.507812 251.178574 4084.803955 253.194199 19870.814453 255.211884 5126.71875 267.210999 8399.230469 269.22525 3266.54541 281.226929 5385.852539 302.702393 3372.463867 321.258118 5720.84668 323.27301 79452.210938 341.283813 6410.033691 408.362244 62832.882812 426.372345 20346.050781 444.384613 14883.258789 454.367554 151325.65625 455.239899 5034.385254 462.396545 4881.378906 472.314026 7324.056641 472.378571 115883.007812 473.251404 4556.569824 473.3797 3446.824707 490.389313 117947.84375 508.399841 254547.75 508.47876 5909.170898 END IONS BEGIN IONS TITLE=CCMSLIB00016358174 PEPMASS=523.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H54N2O5/c1-18(7-6-14-32-24(28(36)37)8-4-5-13-31)21-9-10-22-27-23(17-26(35)30(21,22)3)29(2)12-11-20(33)15-19(29)16-25(27)34/h18-27,32-35H,4-17,31H2,1-3H3,(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1 INCHIAUX=NSKYXNSUFHSXLD-QIIFVKNLSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358174 SCANS=95 50.260929 2639.587402 51.780319 2270.370605 58.156639 15791.836914 67.054817 3665.351562 67.192574 2619.546143 69.070534 4780.65625 81.070396 7079.489258 84.076309 5096.086914 84.081367 102360.007812 86.096977 6214.592285 91.434807 3372.785156 92.5495 16159.547852 93.070358 9694.584961 95.085953 11551.280273 98.096718 5838.320312 105.07019 13325.964844 107.085648 8970.039062 109.10125 7228.499023 115.340233 2883.842041 119.085922 10699.9375 120.654289 2963.004883 121.101212 6842.799805 124.111641 5511.732422 128.070984 4438.914551 130.086319 27705.189453 131.085922 10110.220703 133.101059 9228.626953 135.117111 7788.604492 142.086716 7111.871094 143.085556 5722.496094 145.101028 12577.360352 147.116928 9653.170898 149.132645 4156.15918 157.100937 13125.352539 159.116852 14350.804688 161.13266 11301.082031 168.101868 12855.506836 171.116882 11203.50293 173.132126 8906.71875 175.148453 3919.621094 185.131302 8442.47168 187.148605 4662.786133 197.132782 4337.581055 198.841415 2998.059326 199.148163 9401.133789 201.16301 3087.294678 213.163712 33446.652344 215.179764 8945.775391 227.178696 14028.234375 229.195129 8196.147461 241.195618 4971.906738 253.194748 11817.792969 267.209869 4111.433594 281.227356 4266.489746 296.133453 3304.880371 323.114166 3201.808838 323.273468 23250.044922 340.300232 4809.937988 358.311401 4483.994141 392.604523 2961.568115 406.346527 11460.665039 408.36322 8005.169434 424.356812 6562.244629 430.87204 3346.837402 451.368988 3631.77832 452.352173 43550.324219 467.850098 3612.215088 469.378296 26095.787109 470.360046 25233.697266 487.388977 33119.800781 488.372925 12659.166016 505.401093 53461.953125 506.385071 13263.591797 523.410828 322030.125 526.71405 2879.895996 541.413269 3079.329102 END IONS BEGIN IONS TITLE=CCMSLIB00016358175 PEPMASS=523.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C30H54N2O5/c1-18(7-6-14-32-13-5-4-8-24(31)28(36)37)21-9-10-22-27-23(17-26(35)30(21,22)3)29(2)12-11-20(33)15-19(29)16-25(27)34/h18-27,32-35H,4-17,31H2,1-3H3,(H,36,37)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1 INCHIAUX=HWYYEGONBAWPML-QIIFVKNLSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358175 SCANS=96 50.260929 2639.587402 51.780319 2270.370605 58.156639 15791.836914 67.054817 3665.351562 67.192574 2619.546143 69.070534 4780.65625 81.070396 7079.489258 84.076309 5096.086914 84.081367 102360.007812 86.096977 6214.592285 91.434807 3372.785156 92.5495 16159.547852 93.070358 9694.584961 95.085953 11551.280273 98.096718 5838.320312 105.07019 13325.964844 107.085648 8970.039062 109.10125 7228.499023 115.340233 2883.842041 119.085922 10699.9375 120.654289 2963.004883 121.101212 6842.799805 124.111641 5511.732422 128.070984 4438.914551 130.086319 27705.189453 131.085922 10110.220703 133.101059 9228.626953 135.117111 7788.604492 142.086716 7111.871094 143.085556 5722.496094 145.101028 12577.360352 147.116928 9653.170898 149.132645 4156.15918 157.100937 13125.352539 159.116852 14350.804688 161.13266 11301.082031 168.101868 12855.506836 171.116882 11203.50293 173.132126 8906.71875 175.148453 3919.621094 185.131302 8442.47168 187.148605 4662.786133 197.132782 4337.581055 198.841415 2998.059326 199.148163 9401.133789 201.16301 3087.294678 213.163712 33446.652344 215.179764 8945.775391 227.178696 14028.234375 229.195129 8196.147461 241.195618 4971.906738 253.194748 11817.792969 267.209869 4111.433594 281.227356 4266.489746 296.133453 3304.880371 323.114166 3201.808838 323.273468 23250.044922 340.300232 4809.937988 358.311401 4483.994141 392.604523 2961.568115 406.346527 11460.665039 408.36322 8005.169434 424.356812 6562.244629 430.87204 3346.837402 451.368988 3631.77832 452.352173 43550.324219 467.850098 3612.215088 469.378296 26095.787109 470.360046 25233.697266 487.388977 33119.800781 488.372925 12659.166016 505.401093 53461.953125 506.385071 13263.591797 523.410828 322030.125 526.71405 2879.895996 541.413269 3079.329102 END IONS BEGIN IONS TITLE=CCMSLIB00016358176 PEPMASS=526.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C29H51NO5S/c1-17(6-5-12-30-23(27(34)35)10-13-36-4)20-7-8-21-26-22(16-25(33)29(20,21)3)28(2)11-9-19(31)14-18(28)15-24(26)32/h17-26,30-33H,5-16H2,1-4H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=HOEHXFCDADDDRC-XSGDTMCDSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358176 SCANS=98 52.480289 1050829.125 54.479149 395227.65625 54.481441 1181871.5 54.963249 273890.5 56.050259 405719.3125 56.482651 1077420.25 58.48077 706111.3125 58.483841 2390528.5 58.812721 271595.75 62.749599 311033.90625 62.922581 330073.6875 64.1455 296518.0625 66.768784 294529.0625 67.054893 943874.6875 69.070587 1335291.75 69.969833 296572.25 73.011131 570113.1875 79.054787 1030114.875 81.07045 3080544.75 82.767616 284479.65625 83.086014 705211.4375 85.011559 329847.0 87.026947 437614.84375 89.508453 327347.46875 90.037628 811572.25 91.054703 1351408.625 92.553131 1815986.875 93.070389 3029521.75 95.085983 5596256.0 96.017433 340910.84375 102.037521 1522525.125 104.052849 812822.625 105.070137 4635470.5 107.085876 4259710.5 109.101402 3587801.25 111.064583 306148.40625 114.055153 806814.4375 116.070778 1063320.625 117.070084 1159318.0 119.085663 5242859.5 120.354141 388308.21875 121.101379 3037885.5 123.116943 1510062.5 124.111977 545160.0 128.052917 909565.25 129.069824 423348.15625 130.068649 673347.3125 130.077667 396144.125 131.085449 3533835.5 132.046341 356900.125 133.101135 4859226.5 135.116425 3240440.25 143.085434 3218493.5 143.686935 371131.1875 145.101105 7586509.5 147.116684 3754903.0 148.042801 805049.875 149.132462 1349131.0 150.058624 1105513.625 155.085388 675248.0625 157.101135 4779284.0 158.099503 3262822.5 159.116486 7164861.0 161.132416 3844681.75 162.058319 1388539.5 163.147995 869248.8125 169.101013 1064427.0 170.063354 695821.75 171.116562 4248044.5 173.132263 3588555.5 175.147644 1986392.125 183.116714 1453038.25 185.132568 2688179.25 187.147369 1623018.75 188.07373 3943215.5 189.163712 1239859.75 195.115738 456476.5625 196.124069 337834.25 197.132278 1494389.25 198.139709 379655.78125 199.148071 3047360.25 201.163712 2193598.0 209.132965 426266.59375 211.148315 1845753.5 213.145294 278093.0625 213.163406 10730919.0 215.178802 4258874.0 218.120392 1690306.25 225.163727 1169012.25 227.179016 5464242.5 229.194305 2231541.75 239.179398 1517461.25 241.195404 3086160.25 245.190002 387651.0625 251.179062 456700.75 253.194489 2989293.25 255.210602 1602911.625 265.194946 384362.15625 267.20932 2046193.125 281.226715 1183517.125 297.913635 353333.84375 321.258148 663058.6875 323.235077 670768.5625 323.272736 11824386.0 341.28363 760503.875 346.703644 434473.65625 378.315216 494968.34375 395.268341 375722.53125 396.326599 606489.875 412.303528 3041181.25 414.335419 945675.1875 430.312653 855272.6875 448.32428 433010.5625 472.254456 460803.53125 472.323792 17986416.0 472.392395 624748.0 490.334198 22312788.0 491.341583 459252.21875 494.643799 401226.09375 508.267029 577285.25 508.34494 19613522.0 508.423065 673723.0 509.352142 445069.90625 526.355408 44938972.0 527.357727 1297476.5 END IONS BEGIN IONS TITLE=CCMSLIB00016358177 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C29H52N2O5/c1-17(6-4-12-31-13-5-7-23(30)27(35)36)20-8-9-21-26-22(16-25(34)29(20,21)3)28(2)11-10-19(32)14-18(28)15-24(26)33/h17-26,31-34H,4-16,30H2,1-3H3,(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=RBMRCTYOSRILLR-LKMWVGMUSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358177 SCANS=100 53.3144 2045.466919 53.870911 2422.370361 56.599232 12205.645508 57.156052 2524.800293 70.06588 41032.925781 76.348999 2526.153076 81.070396 6338.190918 87.334381 2450.494629 91.054459 3303.021729 92.54921 9716.751953 92.555511 6380.456055 93.070747 4189.383789 95.086014 9586.588867 100.07592 3203.79834 105.070091 9969.475586 107.086067 7820.927246 109.101303 6778.388672 115.085587 3109.31958 116.070892 45437.070312 119.085739 7862.640625 121.101227 5421.696289 123.115646 2913.178223 123.852608 2580.611328 127.152733 2959.723389 128.070557 3660.367676 131.086075 5399.17334 133.101105 8361.495117 135.117065 5056.131348 143.085587 8097.474609 145.10112 8346.770508 147.11673 4975.088867 149.133179 4664.41748 153.102173 3109.622803 154.085983 13025.089844 157.101074 8746.072266 159.116806 12552.673828 161.13237 6478.845703 171.116257 4659.843262 173.132492 7505.850098 185.132843 4482.131836 199.1483 8252.135742 213.163437 25662.076172 215.179047 6909.675781 220.009659 2818.791748 227.179367 7967.216309 241.195511 4536.422363 253.195175 5804.252441 255.20961 3116.403564 323.273132 20927.269531 340.299438 9322.517578 341.284119 3997.083008 358.309601 6441.373047 376.32312 5192.199707 384.750488 3115.206787 392.32901 8344.791016 394.333191 4735.170898 422.43631 3301.760986 437.352722 9945.150391 438.336212 42494.625 446.364868 4876.786621 455.362915 14487.211914 456.344055 24268.779297 473.377594 13431.47168 474.35672 20600.058594 491.384674 33689.410156 492.367615 35725.625 509.394501 238932.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358178 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_C24-Cholaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C29H52N2O5/c1-17(6-5-13-31-23(27(35)36)7-4-12-30)20-8-9-21-26-22(16-25(34)29(20,21)3)28(2)11-10-19(32)14-18(28)15-24(26)33/h17-26,31-34H,4-16,30H2,1-3H3,(H,35,36)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=IFKCYNLBQKAECP-LKMWVGMUSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358178 SCANS=102 53.3144 2045.466919 53.870911 2422.370361 56.599232 12205.645508 57.156052 2524.800293 70.06588 41032.925781 76.348999 2526.153076 81.070396 6338.190918 87.334381 2450.494629 91.054459 3303.021729 92.54921 9716.751953 92.555511 6380.456055 93.070747 4189.383789 95.086014 9586.588867 100.07592 3203.79834 105.070091 9969.475586 107.086067 7820.927246 109.101303 6778.388672 115.085587 3109.31958 116.070892 45437.070312 119.085739 7862.640625 121.101227 5421.696289 123.115646 2913.178223 123.852608 2580.611328 127.152733 2959.723389 128.070557 3660.367676 131.086075 5399.17334 133.101105 8361.495117 135.117065 5056.131348 143.085587 8097.474609 145.10112 8346.770508 147.11673 4975.088867 149.133179 4664.41748 153.102173 3109.622803 154.085983 13025.089844 157.101074 8746.072266 159.116806 12552.673828 161.13237 6478.845703 171.116257 4659.843262 173.132492 7505.850098 185.132843 4482.131836 199.1483 8252.135742 213.163437 25662.076172 215.179047 6909.675781 220.009659 2818.791748 227.179367 7967.216309 241.195511 4536.422363 253.195175 5804.252441 255.20961 3116.403564 323.273132 20927.269531 340.299438 9322.517578 341.284119 3997.083008 358.309601 6441.373047 376.32312 5192.199707 384.750488 3115.206787 392.32901 8344.791016 394.333191 4735.170898 422.43631 3301.760986 437.352722 9945.150391 438.336212 42494.625 446.364868 4876.786621 455.362915 14487.211914 456.344055 24268.779297 473.377594 13431.47168 474.35672 20600.058594 491.384674 33689.410156 492.367615 35725.625 509.394501 238932.875 END IONS BEGIN IONS TITLE=CCMSLIB00016358179 PEPMASS=492.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN1CCCC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C29H49NO5/c1-17(6-4-12-30-13-5-7-23(30)27(34)35)20-8-9-21-26-22(16-25(33)29(20,21)3)28(2)11-10-19(31)14-18(28)15-24(26)32/h17-26,31-33H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=LEDUIYVMRKAGLZ-LKMWVGMUSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358179 SCANS=104 50.70499 40979.808594 52.703911 17318.78125 52.706059 44149.742188 53.222488 14270.112305 54.70742 143574.953125 67.054939 37886.878906 69.070473 46358.507812 70.06572 58044.671875 74.580338 15999.916016 79.054817 30818.605469 81.070267 85702.898438 83.032967 17963.109375 83.086311 16295.154297 84.081223 51006.285156 91.054489 22958.332031 92.548317 32473.003906 92.554413 51438.554688 93.070213 84530.242188 95.085876 118268.304688 97.101173 22130.478516 100.076118 56167.539062 105.070297 147088.484375 107.085777 99798.859375 109.101387 79798.59375 110.096413 30811.765625 114.055168 38903.832031 116.07074 67773.78125 119.085457 143413.515625 121.101311 83359.726562 123.116959 19372.125 128.070526 230808.09375 130.44722 16981.173828 131.085464 72973.710938 133.101059 103089.59375 135.116913 83130.835938 138.127457 27942.117188 143.085556 79414.296875 145.101105 185869.15625 147.116867 88326.164062 149.132553 47039.195312 154.086166 353749.78125 155.085663 19983.619141 157.101135 105883.242188 159.11676 171015.953125 161.132568 121956.570312 163.147827 38022.769531 169.1017 26244.173828 171.11673 113673.929688 173.132263 138386.234375 174.339584 17040.072266 175.147751 46351.75 183.115936 28339.738281 184.133331 96386.09375 185.132187 75480.523438 187.14856 45689.734375 189.163483 35130.996094 197.132217 33275.796875 199.148254 82906.796875 201.163681 57350.683594 211.14772 25791.740234 213.163559 341398.65625 214.901749 20574.029297 215.178711 138346.0 227.179108 151869.484375 229.194519 52624.40625 239.180542 21730.0625 241.195236 67912.585938 253.194565 94878.695312 255.210648 31644.689453 267.210144 37561.816406 281.225372 23917.082031 298.25415 23512.894531 300.682373 19441.466797 323.273041 241659.984375 337.972809 19466.212891 392.330475 214423.640625 394.347107 64345.789062 410.341522 59354.085938 428.35202 43019.339844 438.288849 20582.453125 438.335724 1299872.625 446.361176 61932.003906 456.34671 848857.0 474.357086 980991.125 492.367645 2743703.5 493.373474 22234.029297 495.511963 22465.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016358180 PEPMASS=496.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C28H49NO6/c1-15(6-5-11-29-25(16(2)30)26(34)35)19-7-8-20-24-21(14-23(33)28(19,20)4)27(3)10-9-18(31)12-17(27)13-22(24)32/h15-25,29-33H,5-14H2,1-4H3,(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23?,24+,25?,27+,28-/m1/s1 INCHIAUX=YJGYEJZHLQQPBY-QHXAQZTKSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358180 SCANS=113 51.1469 6994.473145 51.148918 29467.390625 53.150139 27460.142578 53.189331 8061.900391 53.61129 7224.550781 55.05492 10194.408203 55.151348 57366.40625 67.054878 37204.023438 69.070633 20497.279297 70.065819 9265.40625 74.060608 17606.4375 75.95813 7333.747559 76.705223 8276.883789 79.05484 29617.761719 79.571419 9845.837891 81.070473 76973.609375 83.086067 17023.78125 85.098831 8992.126953 86.060593 27652.417969 88.039772 18624.722656 91.054787 37594.855469 92.553047 59472.253906 93.070381 77961.476562 95.080368 13376.635742 95.086067 131976.5 97.101547 9133.305664 102.055237 30369.621094 105.070297 108820.734375 107.085838 112123.40625 107.565041 9183.834961 109.101387 93772.351562 112.0756 19103.712891 114.055283 29330.787109 117.070389 19376.390625 119.085693 120408.085938 120.065598 40781.933594 121.101349 74527.0 123.11702 25020.931641 124.111969 9319.640625 129.07016 29111.75 131.085678 87988.28125 132.065399 47208.691406 133.101089 111525.632812 135.116928 93159.40625 142.123474 9811.830078 143.085495 97476.265625 144.102341 15799.314453 145.101151 198157.421875 147.116638 90545.898438 149.132339 46392.835938 155.085373 16757.402344 157.101227 116653.476562 158.081268 135669.984375 159.116653 180266.546875 161.132706 93970.539062 163.147919 24488.195312 169.101669 45423.542969 170.117661 20626.46875 171.116577 117288.9375 173.132568 112377.015625 175.148254 46775.675781 183.11705 33920.984375 185.132217 79392.75 187.146744 51016.515625 188.128403 28873.597656 189.164001 31302.494141 197.132446 25899.839844 199.147964 94524.851562 201.163788 53097.472656 206.957413 10285.320312 209.131607 11450.94043 211.147675 54972.675781 213.163605 353560.625 215.179932 89012.890625 225.163727 24545.84375 227.178986 143674.96875 229.195648 50000.769531 239.179245 27373.941406 241.195038 67630.382812 245.192184 12365.861328 253.194412 112676.976562 255.21077 21125.541016 267.211426 44978.105469 269.226685 18351.78125 281.226288 34224.375 297.052704 12709.479492 321.257324 18208.621094 323.273041 382646.34375 323.309937 21384.691406 334.235382 15160.691406 341.283813 26700.484375 370.836212 9852.319336 378.314423 13508.359375 396.326782 63843.59375 414.337494 17221.861328 424.321198 60001.519531 442.331146 693605.375 460.341644 566143.0 478.352142 557525.4375 496.362732 1144191.375 496.439423 17611.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016358181 PEPMASS=558.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C33H51NO6/c1-19(5-4-14-34-27(31(39)40)15-20-6-8-22(35)9-7-20)24-10-11-25-30-26(18-29(38)33(24,25)3)32(2)13-12-23(36)16-21(32)17-28(30)37/h6-9,19,21,23-30,34-38H,4-5,10-18H2,1-3H3,(H,39,40)/t19-,21+,23-,24-,25+,26+,27?,28-,29?,30+,32+,33-/m1/s1 INCHIAUX=HPMKVPIGPIJQQX-FCKOOIPQSA-N PUBMED=ALD_C24-cholicacid_Amine_batch1_P6_A4_2.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358181 SCANS=116 50.327751 2351.230469 52.02393 2293.915771 62.387852 2442.605469 73.453041 3279.027588 81.070358 3324.0271 91.05481 3437.125244 92.361382 2713.963135 92.550926 16188.430664 93.070251 4896.390625 95.086021 7047.518555 97.270721 2518.424805 105.070213 5035.487793 107.086166 6790.976562 109.101593 6752.161133 113.690804 2879.791504 119.049477 4939.364746 119.085564 9771.25293 121.064957 9416.516602 121.101173 3909.673584 123.043991 11408.081055 131.085434 6324.939941 133.101196 5544.255371 143.085541 5053.340332 145.1008 7577.628418 147.043671 5498.269043 147.116409 3574.178711 148.075348 6148.975098 157.100769 8697.620117 159.116562 8912.943359 161.133072 5150.506348 165.05397 6017.244141 171.116745 7720.283203 173.132599 5179.236816 185.131866 4138.035156 187.148605 4557.959473 199.148331 7687.067383 201.163971 4349.273438 211.1483 4561.447266 213.163849 19029.236328 215.178864 6870.479004 220.09642 6010.359863 227.180542 6727.645508 229.196152 4150.811035 241.193161 3815.013916 253.195801 8388.961914 267.209961 4412.233398 323.273254 23814.773438 458.338928 6567.431641 504.346497 31268.466797 517.268738 3617.769775 522.356323 30534.564453 540.368347 30594.992188 558.377869 50321.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016358182 PEPMASS=528.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(C(=O)O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C32H49NO5/c1-19(8-7-15-33-29(30(37)38)20-9-5-4-6-10-20)23-11-12-24-28-25(18-27(36)32(23,24)3)31(2)14-13-22(34)16-21(31)17-26(28)35/h4-6,9-10,19,21-29,33-36H,7-8,11-18H2,1-3H3,(H,37,38)/t19-,21+,22-,23-,24+,25+,26-,27?,28+,29?,31+,32-/m1/s1 INCHIAUX=LGUOVPSQWNMGSL-YLNIYSDWSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358182 SCANS=122 52.703911 15810.294922 53.863071 2650.225098 54.705051 11998.94043 55.055012 7166.511719 56.050331 5525.83252 56.7038 3534.307373 56.706322 9858.331055 58.707409 21898.916016 59.178982 2724.343262 63.992119 2639.945801 64.825073 2920.555176 67.054947 16531.087891 69.070633 24216.832031 78.170013 3232.251221 79.054878 71526.742188 81.070557 42039.113281 83.085953 12403.80957 84.081268 6978.428223 86.096939 8293.72168 91.05481 50614.753906 92.55162 24674.583984 92.556618 4429.658203 93.070297 39558.96875 95.04953 11407.304688 95.086014 66873.257812 101.060066 8255.887695 104.049599 3578.136475 105.070198 86629.148438 106.065269 14735.123047 106.072067 3719.10376 107.049423 79924.390625 107.079041 5916.146484 107.085823 67739.757812 109.064934 6394.463867 109.101486 46837.230469 117.069847 21489.912109 118.065239 10672.018555 119.085709 61809.308594 120.081032 12843.12207 121.064484 5755.254395 121.101303 38544.699219 122.096527 10859.719727 123.116989 22718.009766 129.070084 9551.508789 131.085602 53819.128906 133.101166 65105.828125 135.033417 4049.358887 135.044022 194490.78125 135.054642 6714.924805 135.080673 4311.087891 135.116791 45376.566406 136.038864 4262.881348 136.075287 4769.590332 137.058823 3934.558594 141.06987 4084.625977 143.085541 54377.011719 144.080856 25669.460938 144.091873 5952.17041 145.089645 3992.448486 145.101135 112721.601562 146.09639 6364.353027 147.11673 58236.027344 149.132797 27306.617188 151.075226 5313.387207 152.071152 16327.980469 155.085312 11507.055664 156.094025 4251.937988 157.101257 64437.261719 158.108536 6092.885254 159.116837 98312.03125 161.132401 68773.75 163.147629 19750.363281 164.070374 35457.976562 167.085022 4856.44043 169.101089 22602.509766 170.107559 3900.699463 171.116623 71690.992188 172.124893 6461.985352 173.132492 51654.257812 174.127655 12169.345703 175.076294 4027.34082 175.147797 27720.054688 176.143509 6694.087891 177.164124 4694.422363 182.109161 3375.130371 183.116501 27483.779297 185.095978 3776.190186 185.132355 47051.40625 187.148193 27621.869141 189.163971 19933.542969 190.086197 82129.40625 195.116684 9206.313477 197.132385 22419.365234 199.147995 50317.128906 201.163589 36343.59375 203.17952 6912.966797 207.116745 6118.483887 209.132126 7147.066406 211.147629 29415.699219 213.147781 3723.102051 213.163513 191816.125 213.18425 7131.021973 215.179321 68636.4375 217.195343 4225.447754 220.132904 23100.751953 223.147507 4780.387695 225.128677 4826.091309 225.163208 14486.162109 227.179276 79245.382812 229.194901 30272.574219 239.179657 17270.740234 241.194702 43782.738281 243.585434 3940.923096 251.179901 9238.415039 252.188232 4057.655273 253.194794 102487.039062 255.21048 15343.181641 261.163086 4662.972656 267.209656 24031.357422 269.226257 4649.345215 271.207031 6007.396973 279.208527 4678.144043 281.226532 23632.607422 321.256989 6627.462891 323.272919 195177.53125 324.269775 11911.71875 333.186859 6109.509277 340.300446 14881.402344 341.284821 11726.790039 351.232391 4324.155762 364.228943 3603.059082 387.217743 6512.704102 397.198792 4063.772461 415.205017 4195.186523 428.331055 45546.8125 430.347473 5894.692871 443.277985 4305.640625 446.341034 18693.160156 457.256439 8707.579102 464.352631 13357.272461 474.264099 7563.149902 474.33606 324918.75 474.407257 7956.979004 475.266724 10393.412109 492.34671 229296.078125 510.357239 200486.453125 528.367371 418682.03125 529.368103 4807.674316 END IONS BEGIN IONS TITLE=CCMSLIB00016358183 PEPMASS=603.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C33H50N2O8/c1-18(5-4-12-34-25(31(40)41)13-19-6-9-27(37)26(14-19)35(42)43)22-7-8-23-30-24(17-29(39)33(22,23)3)32(2)11-10-21(36)15-20(32)16-28(30)38/h6,9,14,18,20-25,28-30,34,36-39H,4-5,7-8,10-13,15-17H2,1-3H3,(H,40,41)/t18-,20+,21-,22-,23+,24+,25+,28-,29?,30+,32+,33-/m1/s1 INCHIAUX=BNRYYJVRJNHKME-LRLPYNSLSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358183 SCANS=123 55.682369 2709.494629 56.040272 2908.561279 61.0368 15188.567383 63.037689 3553.025146 67.054932 18956.375 69.070633 16202.648438 74.141258 3318.619629 79.054802 11360.385742 81.070534 30229.693359 83.086098 7991.644043 91.054703 12584.341797 92.548592 12192.412109 92.555206 8024.553223 93.070427 27421.792969 95.080269 4247.039062 95.086037 40444.035156 102.082092 3104.810059 105.070343 56841.609375 107.085922 43392.136719 109.101257 30772.054688 115.449707 2992.815186 116.888786 3409.376709 117.070068 13771.779297 119.085716 46287.496094 120.057281 6333.355469 121.101288 24868.482422 122.096519 11656.245117 123.117104 7894.297363 128.061874 3860.60376 129.069855 5016.496094 131.085419 29875.804688 133.100998 35551.550781 135.116699 27654.433594 142.076813 4027.328857 143.085373 41477.695312 144.093002 3114.846924 145.101166 73431.546875 147.067749 5643.740723 147.116684 38732.726562 149.132553 17349.357422 152.034241 32095.835938 155.085968 6674.55957 156.093079 5266.600098 157.101212 59438.320312 159.116653 72331.1875 161.132248 38949.300781 163.147415 6214.08252 164.034454 5108.033203 166.049713 11840.03125 168.028748 10626.044922 169.101852 8753.181641 171.11647 48327.535156 173.132614 35326.277344 175.147751 15915.537109 181.060562 29827.939453 183.117188 11932.109375 185.132111 32323.851562 187.148087 20476.472656 189.164108 10643.222656 193.060822 21734.224609 195.076324 5377.913574 197.133057 8234.469727 199.147873 31426.908203 201.164124 22318.337891 203.179169 4565.189941 210.040665 7899.527344 211.071701 6354.951172 211.147842 12076.006836 213.163589 147956.46875 213.184204 6759.407715 215.179611 38629.914062 219.076218 23720.859375 225.163635 6804.558105 227.065536 6560.53125 227.17926 55350.125 229.19516 19277.333984 239.065842 31973.480469 239.17926 13813.458984 241.19516 25846.207031 249.123108 13983.177734 253.195023 46679.828125 255.211044 9827.219727 265.081543 80089.398438 267.210175 13322.273438 281.2258 8781.733398 295.128479 19982.585938 323.272736 179498.6875 341.283722 5638.822266 433.040009 3804.721191 439.220245 5417.408203 441.242981 4158.373535 445.232391 3243.680176 485.495483 3784.142578 495.281433 4161.336426 503.3255 19134.027344 521.339294 4730.811035 549.244873 7154.519043 549.33197 294112.03125 549.397583 5240.251465 549.41864 8008.244141 567.341248 77080.976562 585.350403 30422.894531 603.363403 9929.672852 END IONS BEGIN IONS TITLE=CCMSLIB00016358184 PEPMASS=530.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCc1ccc(O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C32H51NO5/c1-19(5-4-13-33-14-11-20-6-9-26(35)27(36)15-20)23-7-8-24-30-25(18-29(38)32(23,24)3)31(2)12-10-22(34)16-21(31)17-28(30)37/h6,9,15,19,21-25,28-30,33-38H,4-5,7-8,10-14,16-18H2,1-3H3/t19-,21+,22-,23-,24+,25+,28-,29?,30+,31+,32-/m1/s1 INCHIAUX=HPTWZFSSYJLZEU-BOTGEMHDSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358184 SCANS=129 52.9277 5406.851562 54.929001 9789.302734 56.050369 3445.322266 56.59132 3002.815674 56.927689 3728.442871 56.930149 11546.342773 58.92815 7509.150391 58.93137 64809.042969 58.94471 2784.481934 64.416031 3093.192871 65.862877 2817.588623 67.055 8448.828125 69.070549 11519.938477 70.959373 3110.061768 79.054787 7959.421387 81.070549 24169.830078 83.086143 5938.172363 86.096848 4460.214355 91.04908 5953.333984 91.054749 124852.789062 92.549088 9626.209961 92.555267 7061.143066 93.070251 23876.216797 95.086098 39673.058594 98.096642 13986.946289 100.744637 3344.623291 105.07029 42083.714844 107.085823 33205.132812 109.06501 10849.40625 109.101593 30233.892578 109.545128 3409.59082 117.070061 6787.88623 119.049263 98633.484375 119.085419 33004.300781 121.065117 5384.225098 121.101418 21026.910156 122.096443 3379.010498 123.116814 9760.756836 129.069046 4771.633301 131.085342 25321.1875 133.101044 33868.882812 135.116867 22440.662109 137.059616 646087.75 143.085556 24439.308594 145.10112 57969.339844 147.116791 31319.433594 149.059708 4958.031738 149.132477 12575.931641 152.070694 9369.841797 154.086288 6260.633301 157.101074 30888.292969 158.720917 3176.42627 159.116684 53271.320312 161.132202 31100.318359 163.147537 8705.000977 166.086212 28156.837891 169.101242 11036.467773 171.116531 34226.453125 173.132141 28454.019531 175.148285 13781.884766 183.116898 10029.271484 185.132217 18811.480469 185.598907 3552.990723 187.147964 17222.412109 189.164001 9994.493164 192.101715 45417.550781 197.132446 14442.383789 199.147568 24511.566406 201.162903 22006.746094 203.179001 5372.868652 211.148926 19030.601562 213.163528 98340.960938 215.179764 39011.75 220.131958 4286.012695 222.148727 11399.448242 225.163284 7605.462891 227.178925 43153.191406 229.195328 11873.366211 239.17897 9516.089844 241.195084 24598.648438 253.19519 32074.523438 255.21199 9948.668945 265.193665 4252.726074 267.210815 14038.007812 269.228058 5247.933105 281.226044 9939.013672 323.272522 68321.429688 340.298401 23116.734375 341.280792 4180.464355 343.657532 3912.032959 352.300568 11446.526367 358.311829 13903.916992 370.311951 4754.499512 376.321838 9981.670898 476.288452 7418.285645 476.352081 113639.421875 489.292145 3605.595215 494.362061 194792.984375 512.372803 227174.546875 530.384033 1188743.75 END IONS BEGIN IONS TITLE=CCMSLIB00016358185 PEPMASS=480.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C28H49NO5/c1-17(6-4-12-29-13-5-7-25(33)34)20-8-9-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h17-24,26,29-32H,4-16H2,1-3H3,(H,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,26+,27+,28-/m1/s1 INCHIAUX=BTMHZGOSWGQUSU-AFCYWEAGSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358185 SCANS=130 51.370831 14412.980469 51.372959 41150.101562 53.371319 26940.529297 53.374088 189352.78125 57.77076 11318.064453 65.210213 13142.700195 67.054939 46657.980469 69.070503 45443.792969 70.065613 26148.947266 79.054817 56323.859375 79.622017 15078.743164 81.070633 95058.15625 81.770279 12625.412109 83.085991 27020.40625 86.060432 40887.851562 86.096642 20591.574219 87.044563 141978.15625 90.706299 11403.110352 91.054588 52461.945312 92.550499 87096.234375 93.070328 104753.109375 95.085983 187932.765625 95.514214 13217.522461 96.081017 31420.943359 98.060463 178102.0625 104.071068 31902.052734 105.070213 168053.9375 107.085876 178349.765625 109.10125 114504.921875 116.07093 100371.132812 117.070137 40664.101562 119.08564 176127.6875 121.101288 111381.921875 123.116867 49903.886719 124.075928 82851.398438 129.070038 20387.488281 131.085449 97971.171875 133.101028 131002.1875 135.116669 104381.578125 139.849884 12906.779297 142.086212 253897.203125 143.085617 117597.039062 145.100937 262118.40625 147.116699 148434.140625 149.132385 55903.527344 154.12207 22552.177734 157.101074 134973.640625 159.116653 239913.234375 161.132477 134234.546875 163.148117 39840.992188 169.101685 27530.462891 171.11676 174145.359375 172.133499 70430.5 173.131973 121313.59375 175.148407 78671.398438 175.162018 12352.387695 177.164215 15978.686523 183.116974 18427.783203 185.132233 107558.320312 187.147736 62636.554688 189.163773 26935.955078 197.132477 37999.449219 199.147919 105008.132812 201.163498 64725.707031 211.148758 45240.804688 213.163483 412387.53125 213.184021 18238.148438 215.178741 137229.09375 224.496841 13331.665039 225.163773 30905.664062 227.179245 140975.328125 229.194595 69441.78125 239.179565 25499.238281 241.194824 77124.914062 253.195557 90285.015625 255.21106 28040.611328 267.210449 43091.359375 269.223999 17175.988281 281.226257 27209.828125 316.225677 21258.839844 323.272766 273238.375 340.29541 18205.609375 341.282959 19791.771484 426.335907 918036.6875 444.283325 29016.304688 444.346588 795950.6875 462.357361 932466.8125 480.367706 3641164.0 END IONS BEGIN IONS TITLE=CCMSLIB00016358186 PEPMASS=508.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN1CC(O)CC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C29H49NO6/c1-16(5-4-10-30-15-19(32)13-23(30)27(35)36)20-6-7-21-26-22(14-25(34)29(20,21)3)28(2)9-8-18(31)11-17(28)12-24(26)33/h16-26,31-34H,4-15H2,1-3H3,(H,35,36)/t16-,17+,18-,19?,20-,21+,22+,23?,24-,25?,26+,28+,29-/m1/s1 INCHIAUX=XVJPDFJRLAARDE-FIFPGPEMSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358186 SCANS=136 50.47921 23472.751953 50.481091 92297.71875 51.768391 22760.484375 52.48003 32032.738281 52.482269 82802.414062 52.832771 25191.835938 54.483452 76920.054688 55.05497 33759.023438 56.484631 239262.953125 57.0644 21603.898438 67.054787 90000.609375 68.050049 47535.890625 69.070534 94299.148438 73.734047 25837.027344 74.738281 24021.244141 76.835167 26667.632812 79.054764 73489.585938 81.070518 201019.15625 81.418892 23619.441406 83.086067 63021.875 86.060501 164269.25 91.054604 109709.929688 92.553841 121085.757812 93.070396 152980.28125 95.085953 346691.6875 99.888062 29073.833984 100.076149 78011.554688 105.070236 321353.84375 107.085831 310588.96875 109.101517 242323.515625 116.070847 156171.890625 117.070221 88899.203125 119.085732 343786.28125 121.101242 227616.6875 123.117027 80289.796875 126.091377 71390.773438 129.069656 61890.503906 131.085464 225939.703125 132.065292 181753.0625 133.101135 273235.0625 135.116898 219221.9375 143.085632 248093.40625 144.065384 449581.28125 145.10112 417950.5625 147.11673 235259.578125 149.132568 110283.140625 150.496277 26319.666016 154.122269 63165.945312 156.093384 31510.552734 156.138184 40757.054688 157.101044 265880.46875 159.116714 461465.59375 161.132339 264928.875 163.147369 47186.390625 169.101334 74075.851562 170.080933 834491.9375 171.116669 313196.78125 173.132614 253394.4375 175.147675 83355.59375 183.116714 65298.308594 184.611877 26311.058594 185.13208 152259.578125 187.148331 109033.453125 189.163544 67983.976562 197.13266 108186.265625 199.148254 215818.5 200.127411 161919.59375 201.164108 142977.90625 203.179352 33180.339844 211.148209 81291.867188 213.163589 812681.0625 215.179214 257157.75 227.178848 333442.625 229.194885 189663.65625 239.179993 78999.304688 241.194778 178293.96875 253.194748 180274.75 255.2108 77322.875 267.211212 85946.898438 281.226257 65369.0 323.273071 657458.9375 408.32489 196934.4375 410.343018 81386.46875 426.337341 38386.707031 454.330872 1899175.25 472.341583 1580371.375 490.351898 1663723.875 508.362915 4473800.0 512.07959 33823.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016358187 PEPMASS=574.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C33H51NO7/c1-18(5-4-12-34-25(31(40)41)13-19-6-9-26(36)27(37)14-19)22-7-8-23-30-24(17-29(39)33(22,23)3)32(2)11-10-21(35)15-20(32)16-28(30)38/h6,9,14,18,20-25,28-30,34-39H,4-5,7-8,10-13,15-17H2,1-3H3,(H,40,41)/t18-,20+,21-,22-,23+,24+,25?,28-,29?,30+,32+,33-/m1/s1 INCHIAUX=MFRXBVNBYIADMX-QTSRPGFPSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358187 SCANS=138 50.41534 2683.00708 50.60075 2585.519775 52.703659 3453.03833 53.978001 2277.608154 56.129108 2650.137451 57.815571 17108.076172 58.041908 4627.803711 59.81673 14655.211914 61.815239 2898.609131 61.81794 13081.833984 63.815411 6119.136719 63.819172 28076.462891 67.054947 21013.517578 69.070717 16472.863281 71.285927 3421.150146 73.028992 11154.02832 78.467873 2808.789307 78.543922 3283.660889 79.054947 16428.484375 79.463127 3390.857178 80.054871 5767.529297 81.070427 44753.90625 83.086067 7526.064941 84.081123 3692.312988 86.096947 3080.276367 87.044609 6224.655273 89.060349 27259.361328 91.054657 30384.898438 92.552689 16273.533203 93.070427 44080.886719 95.049309 4456.613281 95.085953 62470.335938 97.10154 5591.725586 102.067581 7462.269043 105.070107 74182.804688 107.049629 8382.693359 107.085854 65504.386719 109.101463 45593.148438 111.044289 25986.451172 117.070084 17202.582031 119.049271 4604.303223 119.085579 69693.148438 121.065536 5314.468262 121.101143 39192.589844 123.044296 19388.478516 123.117401 18422.681641 129.069992 12237.332031 131.070297 5013.186035 131.085617 44506.574219 133.085953 25963.566406 133.101059 65573.351562 135.043961 50000.1875 135.11673 43329.449219 137.059601 51930.796875 139.038788 88882.867188 142.086456 12708.560547 143.085464 52022.683594 144.081741 4488.914062 144.092407 5206.896973 145.065933 4230.664551 145.100983 105411.53125 145.111816 7082.308594 146.059845 7282.087402 146.094284 4786.10498 147.116608 60075.0 149.132492 21404.820312 152.070419 32353.642578 155.08551 9683.874023 156.093506 7527.483398 157.101135 64133.449219 159.116623 82144.90625 159.129135 6244.392578 161.132202 57234.820312 162.055344 4896.930176 163.039215 19768.666016 163.148178 12149.151367 164.057053 2488.561279 164.07019 67909.664062 166.086533 26007.597656 169.101379 19277.755859 170.108978 4884.833496 171.116562 64456.269531 173.132141 50184.417969 173.396286 4115.58252 175.148132 19255.484375 177.112762 8640.249023 178.119888 4420.064453 180.101685 6829.933594 181.04921 32280.451172 181.101288 5463.069824 183.116943 13294.529297 185.132248 43245.839844 187.14798 29465.65625 189.163681 17113.169922 190.085556 17789.351562 192.101593 5936.513672 195.116943 6286.380859 197.132187 18073.941406 198.075882 20236.632812 198.140442 5019.899414 199.147903 52648.058594 201.163071 36447.324219 203.179413 7518.11377 210.07579 24365.248047 211.147827 31405.292969 213.163483 188599.546875 213.183975 7127.619629 215.179092 63197.421875 220.132996 18225.960938 225.163467 12547.535156 227.179092 74257.632812 229.194717 35436.648438 236.091232 70965.640625 239.179901 20951.539062 241.194351 41433.816406 251.179214 6482.771484 253.194824 55183.027344 255.211121 13801.057617 265.195251 5848.611816 266.138031 19930.148438 267.210266 28288.507812 269.226227 7088.977051 281.225983 17663.945312 295.240234 3775.842041 321.257874 15054.791016 323.272797 163555.625 340.299255 11101.021484 341.284027 15727.15625 358.308136 4009.725098 360.340332 4048.542969 474.336517 64915.402344 492.345093 25757.472656 510.356903 13062.676758 520.341492 322568.03125 521.346802 6470.837402 528.366821 5381.137207 538.352051 261772.765625 538.436462 7645.671387 556.362305 274725.53125 574.276428 6865.815918 574.372742 544792.6875 575.373047 4944.441895 END IONS BEGIN IONS TITLE=CCMSLIB00016358188 PEPMASS=508.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C30H53NO5/c1-17(2)13-24(28(35)36)31-12-6-7-18(3)21-8-9-22-27-23(16-26(34)30(21,22)5)29(4)11-10-20(32)14-19(29)15-25(27)33/h17-27,31-34H,6-16H2,1-5H3,(H,35,36)/t18-,19+,20-,21-,22+,23+,24?,25-,26?,27+,29+,30-/m1/s1 INCHIAUX=SBXFUARKVRYUGQ-QIIFVKNLSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358188 SCANS=140 50.485229 10350.211914 52.486252 7976.443359 54.48745 8156.800781 55.054859 4002.228516 56.488708 17141.757812 58.452648 2871.750488 62.22171 2850.855469 67.054863 11212.514648 69.070503 10800.923828 79.054909 8782.094727 81.070557 30043.222656 83.086014 6670.686035 86.09697 11262.521484 88.039848 16828.001953 91.05468 12462.022461 92.551872 23191.806641 93.070267 22971.373047 95.085968 43861.03125 100.11248 5122.125488 101.060242 7001.820312 105.070282 43283.726562 107.085777 35384.4375 109.101486 27617.328125 117.069893 9963.635742 119.085617 34682.285156 121.101593 25119.789062 123.117027 12749.990234 124.112106 19333.361328 126.127838 9444.351562 129.070007 7267.757812 131.085266 18006.125 132.102356 7147.67334 133.101059 28783.902344 135.079926 4238.261719 135.116531 24028.943359 143.085175 24275.921875 144.080582 5266.008789 145.101151 57931.011719 147.116562 33170.429688 149.132629 13284.144531 154.159088 22662.900391 155.085602 7195.520996 156.094803 3692.830322 157.101181 37318.175781 159.11676 53134.660156 161.13266 35873.453125 163.148407 11587.9375 169.101196 12310.044922 170.117569 54872.34375 171.116592 37376.066406 173.132538 27724.748047 174.091858 3999.896973 175.148163 13440.353516 183.117203 13580.175781 185.132675 22559.228516 187.147949 19232.335938 189.163895 11490.379883 197.058426 4608.942383 197.132217 10123.592773 198.140991 4340.906738 199.112015 3371.006348 199.147964 26268.689453 200.164108 13109.188477 201.163742 20276.373047 211.075562 7711.936035 211.147446 19764.730469 213.163483 103934.851562 215.179398 35753.054688 217.195831 3913.365234 225.128052 3984.914062 225.164795 5978.223633 227.179123 48324.945312 229.194305 21509.480469 239.178741 8214.321289 240.272537 3879.850586 241.194214 17887.4375 245.191391 4110.55957 246.330383 3397.196045 253.122162 5776.270996 253.194977 31754.763672 255.210312 6364.814941 265.194 6091.654297 267.211334 13733.172852 267.457794 3478.226318 281.152527 3444.946533 281.22644 6580.063477 284.13205 3693.235352 293.154602 4083.371338 309.148712 8984.251953 317.187561 5030.270508 321.184204 6180.529297 321.257782 5911.445312 323.273163 114574.90625 335.19928 4850.408203 341.283722 9418.759766 344.258209 3846.931396 345.184174 5226.590332 363.193726 19539.242188 381.206665 18160.583984 400.325867 4201.980469 408.362122 65835.117188 410.381714 4296.131348 423.252563 9338.413086 426.373199 20777.373047 441.263367 26598.740234 444.383636 11146.490234 454.318787 3929.86377 454.367523 221265.65625 459.27298 25270.09375 462.39035 5782.288574 472.378815 168618.953125 490.389008 152651.953125 508.399658 309500.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016358189 PEPMASS=516.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C27H49NO6S/c1-17(6-5-11-28(4)12-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,29-31H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1 INCHIAUX=PRXFRESMTGZQFA-OMTPIOPPSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358189 SCANS=143 51.272331 12618.546875 51.364231 58328.082031 51.366909 581250.5625 55.05518 23089.488281 56.43671 12142.217773 57.434528 13220.155273 58.065861 31656.746094 67.054848 60977.117188 68.750061 15450.874023 69.070663 110202.539062 70.065727 23888.138672 73.795837 16128.744141 79.054764 60171.164062 81.070473 220002.140625 81.167023 15866.208984 82.065514 52538.234375 83.086143 52824.316406 84.591454 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40482.089844 159.116699 884175.0625 159.130508 20258.080078 161.132187 182786.90625 163.147934 120180.992188 166.053177 48183.953125 169.100723 99605.3125 171.116577 625685.0 172.125046 23006.392578 173.13237 1304083.0 175.147934 103676.890625 177.163025 25297.892578 178.05304 1630174.5 183.117096 97846.0 184.123688 20255.492188 185.132278 328430.75 186.140015 18319.800781 187.148056 137355.40625 189.163406 60169.851562 189.33078 17079.099609 197.132324 141178.046875 198.139771 21364.908203 199.147934 418448.8125 201.163971 101326.742188 203.179443 25463.589844 206.084274 55549.1875 208.099747 312020.90625 211.147995 183671.59375 213.141525 17629.462891 213.147949 23327.654297 213.163498 1572997.125 215.179153 121250.21875 217.194504 20113.681641 225.163025 96644.570312 227.179199 327209.96875 229.194916 72230.984375 236.133438 20224.775391 239.178787 85937.578125 241.194916 157701.6875 250.147705 18733.802734 253.194626 484189.4375 255.211807 49081.558594 264.163696 31597.435547 265.196411 19463.908203 267.210327 229946.265625 274.147705 23285.310547 281.226501 77502.867188 288.16275 91997.195312 290.177948 39335.289062 297.256165 29726.849609 300.162659 25338.869141 302.177887 156498.9375 304.194183 126576.03125 314.179962 18901.779297 316.193909 50101.464844 323.272491 660502.1875 330.209167 20329.273438 338.177826 19175.216797 340.193634 184431.015625 342.209198 36034.324219 352.193878 584086.9375 352.237061 38618.019531 354.209015 207444.859375 356.225739 59786.671875 366.209259 162356.34375 366.312622 34774.6875 368.224884 136897.578125 370.239716 32209.111328 378.208466 23370.671875 380.225555 64456.300781 382.239868 76393.640625 392.222961 44022.148438 394.240936 34311.5625 406.240509 90033.796875 408.255981 134958.640625 420.257721 84650.632812 462.128723 28874.816406 462.167969 80955.921875 462.19455 62073.90625 462.302979 11179117.0 462.437866 76855.453125 463.306824 48512.035156 480.313629 157825.796875 498.32373 95459.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016358190 PEPMASS=533.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCN(C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C27H49NO6S/c1-17(6-5-11-28(4)12-13-35(32,33)34)20-7-8-21-25-22(16-24(31)27(20,21)3)26(2)10-9-19(29)14-18(26)15-23(25)30/h17-25,29-31H,5-16H2,1-4H3,(H,32,33,34)/t17-,18+,19-,20-,21+,22+,23-,24?,25+,26+,27-/m1/s1 INCHIAUX=PRXFRESMTGZQFA-OMTPIOPPSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358190 SCANS=145 50.63829 4382.292969 51.36298 15460.43457 51.364189 58282.75 51.36689 566474.0 51.632851 4668.900879 53.039391 8995.639648 53.290329 5615.873535 53.365509 11221.652344 53.36805 32568.28125 55.055149 42126.597656 55.369251 30065.949219 57.07074 11836.893555 57.37022 5970.358887 58.06596 45163.648438 63.375599 4383.361328 66.575378 5079.157715 67.055023 140884.625 69.070633 192564.484375 69.876694 5795.864258 70.065659 23039.119141 72.08149 8375.541016 77.039238 5034.363281 79.054848 105122.632812 81.065536 7369.063477 81.07048 328702.3125 81.075394 11080.094727 82.065742 54344.917969 83.086143 87641.46875 84.081177 5177.126465 85.101692 5684.399414 91.054703 131917.875 92.553047 23210.212891 93.064278 8218.337891 93.070343 264019.25 95.049606 12254.942383 95.085953 441420.46875 95.090508 8330.953125 95.094963 7748.635742 96.081177 11884.353516 96.995613 6437.134277 97.089073 58332.515625 97.094612 8213.31543 97.101387 43882.71875 103.054642 4834.956543 105.070168 398786.84375 105.075668 5270.827637 107.085823 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98065.671875 282.233429 7331.647461 288.162476 93188.015625 290.17865 27174.828125 295.243073 8782.3125 297.257202 34972.449219 300.162689 15663.256836 302.17807 175577.40625 304.193878 126781.804688 311.27356 16174.308594 312.162506 13386.470703 314.178711 36768.480469 316.194275 72219.640625 318.210938 20223.4375 323.272797 682604.1875 328.195465 30101.582031 330.210175 12288.074219 332.224304 8273.373047 338.18042 34042.324219 340.152893 11250.736328 340.193848 205185.65625 342.209076 41806.421875 344.224396 9600.083984 352.193481 630611.0625 354.209595 242292.171875 356.224152 55089.589844 358.24118 7675.296387 366.209808 179517.25 366.313416 18442.421875 368.224884 159672.703125 370.241486 19984.644531 378.209503 18044.414062 380.22525 67177.0 382.24057 64085.175781 382.346283 22311.611328 392.226807 32330.265625 394.240814 38901.898438 396.256622 17544.339844 406.23996 57381.523438 408.256287 135218.265625 420.256378 74575.65625 430.78775 6915.268066 434.272827 17437.607422 448.289185 13411.546875 462.128937 25807.517578 462.166534 74771.5 462.194366 45887.152344 462.302948 10702797.0 462.41098 75018.953125 462.437653 77626.703125 462.478668 25295.150391 462.514526 11592.457031 463.306335 31099.654297 466.055298 6534.875977 480.313538 621436.125 498.324066 596041.75 516.333618 125299.328125 516.999268 8291.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016358191 PEPMASS=538.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)C(=O)O INCHI=InChI=1S/C30H51NO7/c1-16(7-6-12-31-27(28(36)37)17(2)38-18(3)32)21-8-9-22-26-23(15-25(35)30(21,22)5)29(4)11-10-20(33)13-19(29)14-24(26)34/h16-17,19-27,31,33-35H,6-15H2,1-5H3,(H,36,37)/t16-,17-,19+,20-,21-,22+,23+,24-,25?,26+,27+,29+,30-/m1/s1 INCHIAUX=LJFDPQJJYBJHQT-CSKZRLSXSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358191 SCANS=147 53.813251 2627.031982 53.815498 6681.897949 55.81657 4691.033691 57.817848 3849.832275 59.81274 6396.771973 59.819031 6528.223633 62.944469 2417.154541 67.05497 8449.852539 69.070503 10508.998047 72.081398 7370.873047 73.213181 2988.52124 76.546837 3322.475342 79.054764 7648.309082 81.070427 19387.296875 82.156593 2943.659668 91.054733 6769.831543 92.550591 15271.198242 93.070534 16450.271484 95.086029 24390.214844 102.055321 5442.251465 103.166023 2717.131592 105.070038 28575.916016 107.085823 24243.480469 107.731583 2797.355713 109.101402 21164.941406 114.055023 4821.9375 116.070732 7206.001953 117.070251 4583.405273 119.085648 28263.486328 119.120193 3421.766357 121.101486 15815.991211 123.116753 9689.483398 124.112122 3952.708984 126.12751 3839.033203 128.143555 3668.212891 129.069748 6278.303711 131.085571 20044.712891 132.065918 7387.22998 133.10112 23017.996094 135.116806 15620.94043 137.971008 3893.312256 140.070892 6350.845215 143.085571 22108.132812 145.101257 44981.828125 145.604187 3127.911133 147.116394 22753.736328 149.132416 8597.210938 155.085434 5053.499512 157.101456 24990.066406 157.112579 4578.477539 158.08078 4717.693848 159.116852 42749.695312 161.132217 22131.683594 162.019287 8831.445312 163.147659 5385.231445 169.10112 9593.942383 170.117218 12954.089844 171.11673 28174.789062 173.132187 26019.804688 174.076859 4151.028809 174.090683 6130.839355 175.147903 10164.12207 181.100723 4764.516113 183.116379 8338.330078 185.132401 22416.962891 187.14772 12595.416016 189.164429 7188.404297 191.139664 2922.661865 195.116943 3603.924805 197.132156 7577.105957 199.147995 20167.705078 200.092056 19801.371094 201.164001 15105.806641 211.148117 20854.511719 213.163437 84233.09375 215.17865 24517.035156 224.580261 2922.545166 225.163788 9277.967773 227.179031 38276.984375 229.194107 15071.212891 237.164215 4096.021973 239.179184 8328.647461 241.194717 17628.486328 251.180115 8731.954102 253.194855 24305.273438 255.209152 3426.557617 265.19635 4575.296387 267.210052 9089.155273 281.226593 5304.068359 297.256287 3246.863525 319.165955 4266.692383 321.256897 8848.797852 323.272736 95265.898438 330.240082 3459.216553 341.281586 7709.737793 378.31366 8279.176758 380.329895 13229.981445 396.325623 7383.790039 401.199677 3384.203613 424.320557 85609.164062 438.338898 4804.376465 442.33136 34530.363281 460.340454 12065.972656 466.332062 7434.483887 484.341766 137687.921875 502.353333 98577.640625 520.366943 75690.171875 538.313293 78761.71875 538.375671 74851.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016358192 PEPMASS=502.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C26H47NO6S/c1-16(5-4-10-27-11-12-34(31,32)33)19-6-7-20-24-21(15-23(30)26(19,20)3)25(2)9-8-18(28)13-17(25)14-22(24)29/h16-24,27-30H,4-15H2,1-3H3,(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,23?,24+,25+,26-/m1/s1 INCHIAUX=IJPAFXMBCYTHIM-DPEPJAPDSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358192 SCANS=151 54.56345 2486.943115 54.797291 2379.794678 56.224529 2172.614014 56.892159 2055.912842 57.197128 2306.547363 66.097763 2063.727783 81.070442 5455.588867 89.060127 3056.092529 92.552834 15716.129883 92.841316 2545.490723 93.671272 3231.121338 94.562828 2240.93457 95.085892 8349.15625 105.070168 9293.462891 107.085892 6583.672363 109.101387 5446.20166 111.303688 2797.612061 119.085388 6747.757324 121.101799 3219.639893 126.021622 8356.801758 131.085541 6714.671875 133.101318 6062.352539 135.116455 4357.770508 138.022141 14612.388672 143.085419 7871.748047 145.101212 17865.080078 146.064529 3241.778564 147.117157 6824.357422 157.100861 12551.833984 158.700043 2645.053467 159.116287 16942.638672 161.132339 3869.17627 164.037292 25651.912109 171.117004 13754.801758 173.132233 18893.880859 185.132126 4508.398438 187.148071 4165.657227 189.163712 3907.539062 194.084641 6746.638672 199.148209 10147.005859 211.086426 3120.319092 211.148468 4314.432617 213.163361 33878.445312 215.178574 4308.477539 227.179001 7647.98291 243.112305 3695.501221 253.195099 10829.079102 266.929413 3149.46167 267.510895 2767.112061 273.10321 2623.517822 323.272247 23776.523438 338.176697 7141.180176 448.287445 186981.140625 466.300995 11370.038086 484.308197 7260.916016 502.399475 12158.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016358193 PEPMASS=514.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C32H51NO4/c1-20(5-4-15-33-16-13-21-6-8-23(34)9-7-21)25-10-11-26-30-27(19-29(37)32(25,26)3)31(2)14-12-24(35)17-22(31)18-28(30)36/h6-9,20,22,24-30,33-37H,4-5,10-19H2,1-3H3/t20-,22+,24-,25-,26+,27+,28-,29?,30+,31+,32-/m1/s1 INCHIAUX=BOWVDDFWHPBTEX-GJIZMGRMSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358193 SCANS=153 53.151581 8410.099609 55.15279 12408.131836 57.151119 13646.973633 57.15416 64563.8125 60.208019 4929.094238 69.070427 11514.333008 81.070396 20809.791016 91.054832 37747.875 92.550537 25781.960938 93.070374 73759.625 95.049408 16432.873047 95.086037 35102.886719 101.059807 7922.568359 103.054817 27436.925781 104.440941 5824.786621 105.070068 42475.976562 107.085808 36127.640625 109.101387 25305.369141 119.085617 32807.882812 121.064888 804881.125 121.101517 20392.716797 122.09626 7122.682617 123.116623 8347.49707 129.071014 6636.46875 131.085754 23855.90625 133.10112 30036.160156 133.421066 5847.259277 135.116501 19332.837891 136.075516 13549.756836 138.091202 8525.617188 143.085785 17396.707031 144.080444 9170.017578 145.101089 47777.683594 147.11673 24284.208984 149.13269 14226.467773 150.091141 17857.703125 157.100647 33421.296875 159.11673 40411.019531 161.132721 32684.65625 163.147888 8122.431641 163.492798 6256.319336 169.101074 9064.746094 171.116211 28911.195312 173.095627 7433.774902 173.133102 20315.386719 175.148331 16285.722656 176.106506 32652.628906 183.116455 11633.825195 185.132416 26259.431641 187.148636 13613.198242 189.163864 8752.106445 195.116562 6984.610352 197.13269 11136.666016 199.147507 16335.797852 201.163361 13372.026367 206.152954 9332.924805 209.13295 8757.911133 211.147842 11583.617188 213.163696 68582.445312 215.179214 33662.730469 221.132904 9390.583984 224.609268 5889.740234 225.279755 6368.410645 227.179077 36109.953125 229.194595 15079.080078 239.179443 17194.126953 241.195084 20212.822266 253.195389 20584.503906 255.210327 13021.62207 267.211914 6871.430664 281.225189 10369.228516 319.202881 7038.289062 323.272644 73650.28125 335.200623 7557.672852 340.299866 24587.943359 347.200745 9747.27832 358.309479 21572.255859 365.211182 9647.144531 376.319977 13035.599609 394.331116 6747.036621 425.269623 11189.495117 443.278534 13318.725586 460.3078 9241.600586 460.359161 84565.492188 461.29364 15027.302734 478.368011 181209.75 496.310364 12339.133789 496.378784 227556.296875 501.772156 6483.374512 514.388977 1190472.875 515.393311 7486.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016358194 PEPMASS=514.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_C24-Cholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C INCHI=InChI=1S/C32H51NO4/c1-20(5-4-15-33-16-13-21-6-8-23(34)9-7-21)25-10-11-26-30-27(19-29(37)32(25,26)3)31(2)14-12-24(35)17-22(31)18-28(30)36/h6-9,20,22,24-30,33-37H,4-5,10-19H2,1-3H3/t20-,22+,24-,25-,26+,27+,28-,29?,30+,31+,32-/m1/s1 INCHIAUX=BOWVDDFWHPBTEX-GJIZMGRMSA-N PUBMED=ALD_C24-cholicacid_Amine_batch2_P6_A9_2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358194 SCANS=154 51.15044 33345.101562 53.149609 22907.791016 53.151829 66635.375 55.153019 93364.703125 57.151211 43669.140625 57.154209 321610.21875 67.055023 74085.171875 69.070503 91365.554688 71.509483 19975.466797 71.683029 20993.0 76.116623 21955.222656 79.054993 60188.5 81.070503 196537.34375 82.90715 23268.199219 83.086021 42865.453125 91.054733 73142.046875 92.551941 150716.703125 93.070427 178300.4375 95.085968 290899.78125 96.801773 25802.714844 97.101753 24220.333984 105.070343 305674.875 107.073761 30394.226562 107.085907 288249.40625 109.101608 263451.71875 117.070183 77225.554688 119.085777 270812.71875 121.101517 182603.734375 122.060219 579198.5625 123.067963 266367.5 123.116783 89668.03125 129.069931 44385.394531 131.085724 210342.046875 133.100937 254751.078125 135.116745 170210.53125 136.07608 232556.1875 137.083527 1267826.375 137.094131 62705.542969 138.091293 533237.875 143.085098 183840.25 145.101028 444157.125 147.116592 220453.3125 149.132599 117177.757812 150.091263 586343.125 150.11795 31930.730469 155.085419 53966.644531 157.101089 251319.421875 159.11676 334145.5 161.132126 272349.9375 163.148254 79870.84375 167.739716 28695.451172 169.101486 40888.738281 171.116852 272699.1875 173.132568 242445.828125 175.147614 156421.203125 176.107025 422276.28125 183.116501 71862.546875 185.132355 155397.25 187.14801 164210.03125 189.163803 88792.0625 197.132675 50418.699219 199.147873 216313.921875 199.693878 26876.892578 201.163559 118433.03125 203.178467 46203.625 206.153595 167603.0 211.148254 75108.484375 213.163635 512276.96875 215.179398 306068.125 225.163071 43989.375 227.179077 454266.53125 229.19516 161961.953125 239.180328 74882.867188 241.194855 208831.421875 253.19455 165291.359375 255.211288 103393.828125 267.211945 76690.453125 269.224609 28071.386719 281.226105 119002.820312 323.273315 902966.4375 341.284332 116149.859375 460.357056 670085.125 478.297791 33765.1875 478.367828 1288966.875 478.439178 37291.722656 496.378357 1930477.75 514.388916 6176937.5 515.392944 54018.136719 519.704834 31657.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016358195 PEPMASS=393.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydrazine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNN)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H44N2O2/c1-15(5-4-12-26-25)18-6-7-19-17-14-22(28)21-13-16(27)8-10-24(21,3)20(17)9-11-23(18,19)2/h15-22,26-28H,4-14,25H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+,23-,24-/m1/s1 INCHIAUX=GYTWMRARKYIADR-KUEYJUPNSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch5_P6_C3_2.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358195 SCANS=155 52.041069 2347.415527 53.039322 2462.9729 55.055092 15784.492188 57.270432 2478.418701 67.054993 36649.359375 69.070641 39689.71875 71.061119 31038.03125 71.085747 2587.620605 74.234833 2923.251465 77.03891 3801.109375 79.054863 36471.046875 81.070503 160044.015625 81.074898 5256.359863 82.065422 3862.785156 83.086143 29476.361328 84.081383 17447.898438 91.05481 42329.179688 91.540497 3623.05957 92.552879 15527.114258 93.070374 96940.40625 95.04895 3628.786377 95.085983 194078.453125 95.091797 4033.207764 97.065308 17232.142578 97.101517 16052.802734 99.086571 3127.35376 99.091972 41104.949219 101.107719 45797.160156 105.070236 121273.351562 106.499321 2934.108154 107.085777 144533.859375 109.064613 5624.416992 109.101463 95928.0 110.096313 5561.11377 111.1166 5526.503418 112.410027 3449.462646 113.107231 3248.365723 117.07 29195.080078 119.085739 90099.960938 121.101273 115862.453125 122.096169 3543.552002 123.108871 3409.272461 123.116928 48339.191406 124.111603 7439.504395 127.123337 3751.650146 129.069397 13030.268555 130.077011 5055.453125 131.085541 71701.09375 133.101105 129952.875 134.09613 4982.42334 135.106186 4396.52002 135.11676 156087.78125 136.111343 4456.92041 137.124405 2700.154785 137.13237 28982.472656 141.138245 4189.307617 142.077835 4983.853516 143.085587 28442.607422 144.092789 8802.355469 145.089493 4279.498535 145.101089 114604.773438 147.116669 147874.890625 148.111343 9380.487305 149.132385 140375.890625 149.144363 7040.986816 150.127335 6680.549316 151.147552 15995.78125 152.142792 4792.97998 155.15387 5091.626465 157.100937 44610.792969 158.108505 3538.932617 159.11676 159144.453125 159.185486 4147.835938 160.123505 4201.465332 161.132248 216420.28125 162.127121 13776.960938 163.147934 121077.59375 164.14325 22451.882812 169.169281 8663.007812 171.116562 35288.519531 172.123505 4300.246094 173.117966 4183.041992 173.132202 69765.1875 175.14798 119509.296875 176.14325 24963.978516 177.126511 3714.190918 177.163452 36339.496094 178.15831 11437.026367 181.169037 7342.625488 183.185242 4923.069824 185.132248 43480.171875 186.139801 4401.73584 187.147858 62839.257812 188.143036 4057.099121 189.163605 77177.539062 190.158371 10100.21582 191.179047 9183.241211 193.169098 4821.929688 195.185852 5963.55127 198.139679 3632.405762 199.147873 43565.648438 200.155304 9414.842773 201.163467 81434.609375 203.179291 53519.617188 204.174316 3813.371338 212.155609 5040.412109 213.143997 4725.796387 213.163361 59126.378906 215.179108 112971.4375 216.17366 6425.414551 217.194672 28785.4375 221.201874 3751.864502 223.215729 6928.482422 227.179153 34737.203125 229.194702 48631.914062 230.188858 7962.57373 239.177628 3810.093994 241.194489 19036.128906 243.210602 41630.066406 244.206955 5469.834961 245.227112 5875.300781 253.195053 5069.936523 254.20105 6775.498047 255.210403 27904.982422 257.225555 18265.302734 258.221466 6661.349121 269.225677 12119.462891 275.24881 6905.765137 277.263336 11565.878906 283.242004 16203.460938 297.257935 12517.830078 301.25885 3632.242676 323.27359 8653.824219 325.288391 129379.476562 339.190826 3508.653809 340.299255 231634.03125 343.298462 6168.579102 357.325836 705561.9375 358.309601 24625.496094 375.336456 984641.9375 384.719666 3322.714844 393.34729 112420.390625 393.399628 4689.817871 409.154755 4155.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016358196 PEPMASS=449.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H52N2O2/c1-19(7-6-16-30-15-5-4-14-29)22-8-9-23-21-18-26(32)25-17-20(31)10-12-28(25,3)24(21)11-13-27(22,23)2/h19-26,30-32H,4-18,29H2,1-3H3/t19-,20-,21+,22-,23+,24+,25+,26+,27-,28-/m1/s1 INCHIAUX=DDQFMUYWNRIOQB-HYENIYGMSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch5_P6_C3_2.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358196 SCANS=158 55.054981 5565.226074 67.054802 4430.325195 69.070557 4823.842773 71.061249 3740.87915 72.081497 19532.244141 74.291451 2354.108398 79.054771 4781.944824 81.070374 18375.830078 83.086113 3868.706787 84.081421 3573.588623 89.10778 14686.783203 91.05484 4160.255371 92.549393 8802.701172 93.070236 11538.020508 95.086029 23344.359375 97.065369 4380.878906 97.101723 2922.907959 99.092049 4260.926758 101.107597 6625.484375 105.070084 18994.126953 107.085907 14831.907227 109.101257 8875.830078 115.075691 3716.946045 119.085403 14746.024414 121.10157 12743.19043 123.117012 4543.255859 123.436417 2685.500488 131.085327 9264.644531 133.101135 15221.541016 135.116623 15852.577148 137.132111 4354.99707 143.085632 4839.066406 145.101059 16986.439453 147.116684 14094.790039 149.13237 15014.654297 155.08548 5547.525391 157.101227 10229.806641 159.080719 4350.025391 159.116592 21508.261719 161.132416 21572.408203 163.147827 8210.030273 169.10112 4422.090332 171.116272 6314.86377 173.132233 9698.763672 175.148041 11003.333008 177.162445 3698.653809 181.101181 3050.78125 185.132217 8956.360352 187.148285 5507.874023 189.1633 6654.971191 199.147873 6990.424805 201.163757 11295.099609 203.17981 4438.803711 209.740723 2976.362305 213.163467 6109.797363 215.179413 7207.119629 217.193924 3129.104004 225.164948 3032.276611 227.178574 5682.413086 229.194672 3955.575928 245.189545 6204.194336 255.210037 3310.604492 325.287689 10702.193359 340.29892 20689.132812 345.374664 2796.643555 357.326019 36409.804688 358.308685 3763.14502 375.336487 47548.886719 383.25766 6268.600098 393.347443 4562.479492 395.219635 4933.06543 401.266907 15933.816406 413.226776 4529.248047 413.390198 7360.790039 431.285889 3221.540771 431.398468 51259.765625 449.289032 10816.181641 449.409546 328918.75 449.47406 6929.918945 END IONS BEGIN IONS TITLE=CCMSLIB00016358197 PEPMASS=435.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Acetylhydrazine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(6-5-13-27-28-17(2)29)20-7-8-21-19-15-24(31)23-14-18(30)9-11-26(23,4)22(19)10-12-25(20,21)3/h16,18-24,27,30-31H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19+,20-,21+,22+,23+,24+,25-,26-/m1/s1 INCHIAUX=PFCRZQOMSRYKHI-WBIJOEAJSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358197 SCANS=161 51.92226 2322.992676 53.674648 2303.045654 55.055092 15703.164062 56.050369 3014.133057 56.88567 2412.028564 60.045319 2927.95874 62.09325 2914.02124 66.030037 2836.92627 66.761703 2194.556152 67.055061 32524.283203 69.070557 30513.990234 71.060944 3510.302246 75.055931 35961.394531 79.054771 29300.445312 81.070503 129711.40625 82.065643 3738.689453 83.086067 20960.832031 87.05587 42457.023438 91.054619 30426.099609 92.553642 15947.492188 93.070351 87457.429688 95.049469 7811.932617 95.079643 4641.312988 95.085983 166537.4375 97.101669 7419.068359 99.044342 5485.037598 101.071159 7713.289062 105.070213 79015.570312 107.085838 100936.820312 107.091057 2232.301758 107.09317 3044.782959 109.064957 5980.098145 109.101448 68025.78125 111.08062 3499.879883 113.071274 30894.445312 115.075813 14202.295898 117.070038 16737.505859 119.08567 79552.226562 121.065308 4169.671875 121.101303 93453.3125 121.110123 3117.650635 123.080643 6625.287109 123.116791 31921.197266 127.087067 3325.075684 128.121521 3444.527344 129.069717 6221.118164 131.048615 3540.218018 131.085464 42508.464844 133.101044 83832.609375 135.08049 7222.001465 135.106216 4638.70459 135.116684 105450.117188 135.124435 3314.668701 137.132233 17217.027344 138.128357 3448.273682 141.091522 5171.609375 141.101944 59775.808594 142.077377 4408.882812 143.070419 3652.408203 143.085327 15299.185547 143.117844 41932.933594 145.090744 2138.295654 145.101074 70703.953125 146.261581 3019.506348 147.080002 5511.574707 147.107574 2164.680664 147.116714 113713.984375 147.128555 5529.187012 149.132401 122759.273438 149.144547 4506.875488 151.148056 3768.313477 154.076263 2970.270264 155.085388 15139.875977 155.117355 3666.990479 157.100784 24243.703125 159.080276 5339.319824 159.11673 76647.09375 161.095749 6533.707031 161.132324 208121.640625 163.112167 6298.855469 163.147797 90486.09375 167.084595 3339.135742 169.086533 4389.233887 169.100815 11061.323242 169.132935 4459.583008 171.080856 4264.995605 171.117279 19826.552734 172.914963 2999.711914 173.096222 10185.015625 173.132294 35649.253906 175.111389 6830.216797 175.147919 116603.789062 175.163223 5479.731445 177.163681 31489.070312 177.177826 5510.40625 179.085464 3466.009521 181.10054 4323.536133 183.115952 14999.783203 183.148987 5493.138184 185.096283 4709.446777 185.13208 23481.722656 187.111786 6324.304688 187.147675 35740.835938 189.163498 77460.851562 191.178329 5103.389648 193.100891 3422.511963 195.116928 8729.496094 197.132767 13750.019531 197.164825 21140.767578 197.180283 3768.607666 199.111404 4906.178223 199.131973 4903.637695 199.147614 20841.009766 201.163406 69255.65625 203.179443 37121.9375 205.121536 3636.726807 206.063171 3151.010742 207.11705 5754.099609 209.132645 7954.77832 211.110397 3587.610352 211.147507 7800.629883 211.180328 8674.6875 213.129288 5305.433594 213.163147 16761.816406 215.105469 3116.19043 215.145493 4134.454102 215.17926 88163.09375 215.200378 5782.651855 217.194534 21436.96875 219.116211 3211.249756 221.132141 10312.692383 223.113068 3558.178955 223.148727 4429.654785 223.179199 4398.943848 225.126907 5344.815918 225.164017 6100.098633 225.195419 3727.313232 227.142563 9379.396484 227.179688 8270.651367 229.122589 4570.646484 229.158951 5819.026855 229.194824 44094.351562 229.215622 5373.834961 231.211807 4975.520508 235.148239 5772.640625 237.127548 5598.26416 239.142532 8675.977539 239.178268 3694.611816 239.213577 3148.626465 241.194336 4861.544922 243.210541 50285.28125 245.152863 6668.188965 247.168854 6664.208496 251.179352 6382.543457 253.157318 4755.568848 255.136887 18949.78125 255.210129 11292.075195 257.153809 6793.728516 257.226837 7249.13916 261.164368 4736.343262 265.228149 5417.17041 269.190826 3424.210449 269.22583 11019.124023 273.148376 5679.471191 283.24234 5771.539062 303.210388 11649.841797 305.175568 10762.25 307.191376 13080.951172 319.273346 15688.835938 321.187042 3616.837646 321.222046 15696.019531 325.288513 222710.515625 331.205475 9763.229492 333.290283 4820.113281 339.231628 10702.918945 340.299408 20587.013672 349.216309 24079.460938 353.246918 30253.951172 357.241119 4470.741211 357.324432 18862.339844 363.230835 9830.230469 367.225769 29140.046875 371.257935 46684.707031 381.243286 28278.40625 385.23764 4397.213379 399.259247 42103.796875 399.336304 389109.96875 403.247833 3591.484619 417.263733 26752.091797 417.347504 60914.917969 435.272675 4271.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016358198 PEPMASS=470.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aminophenol_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCCNc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO3/c1-19(5-4-16-31-20-6-8-21(32)9-7-20)24-10-11-25-23-18-28(34)27-17-22(33)12-14-30(27,3)26(23)13-15-29(24,25)2/h6-9,19,22-28,31-34H,4-5,10-18H2,1-3H3/t19-,22-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1 INCHIAUX=OWLQDFINHMSTAT-BAELNLINSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358198 SCANS=162 50.25893 2534.031494 50.260578 28860.962891 52.2617 7471.25 53.428589 2932.343506 55.054428 13347.145508 65.038902 5684.142578 67.054161 31213.912109 69.069763 49885.921875 69.073792 4611.85498 70.177803 3116.881104 71.085358 4384.634277 77.038742 6006.346191 79.053871 37790.496094 81.06955 158634.46875 83.049263 4164.608398 83.085121 21312.144531 85.101013 3649.717041 91.054703 46454.8125 92.048958 10867.478516 92.553543 15954.3125 93.070374 100247.859375 95.048973 7322.506348 95.085983 198502.875 95.091423 12303.6875 97.064133 15708.0625 97.100594 16619.279297 105.070213 118461.695312 107.085823 139097.65625 107.092461 6488.984375 109.051437 7949.449707 109.064346 6286.206543 109.10144 94811.320312 110.060333 127147.796875 111.043053 4940.05127 111.116318 4729.927734 115.054024 3326.295898 116.79171 3455.369629 117.070198 25323.384766 119.085678 103996.6875 121.101257 118175.398438 121.109283 6465.116699 122.060211 61243.445312 123.116943 52315.09375 129.069168 12128.932617 130.077103 4082.966553 131.085464 70422.515625 133.101181 138073.671875 135.11673 193608.546875 135.12616 6015.581055 136.382538 3795.946289 137.095184 4185.981934 137.13237 62606.972656 142.001495 3296.952881 143.085388 28940.046875 144.092743 5722.609375 145.101105 103799.539062 147.116638 156193.8125 148.065063 4024.120605 148.075378 52951.285156 149.132355 199733.078125 151.111511 4173.685547 151.146896 16238.919922 157.101105 43931.90625 159.116669 135584.953125 161.132309 261453.109375 161.144821 5656.960449 163.147903 188453.03125 171.116974 28503.697266 173.132446 67612.523438 175.147934 163667.546875 177.126022 4773.927734 177.163315 49209.152344 178.122482 30059.279297 183.11618 6612.872559 185.132553 30120.046875 187.148071 67838.882812 189.163635 127632.4375 191.178513 14733.28125 197.13266 6534.127441 199.147919 33042.675781 200.153595 6412.450195 201.163589 85072.820312 203.179443 58913.5 211.146103 5583.287598 213.1633 39867.140625 214.168365 3910.118896 215.179153 159060.046875 217.194946 43581.867188 227.179169 35706.890625 229.19455 75095.398438 231.209335 8881.087891 239.178253 6937.987793 241.193695 11847.966797 243.210403 72284.15625 254.20253 10367.016602 255.210144 40057.410156 257.225403 19037.535156 269.226288 18113.464844 273.221558 4839.14502 283.240845 21517.023438 312.198792 3970.696045 325.288544 319614.75 325.319336 3494.147461 343.298767 23908.525391 356.265442 7802.185059 358.281281 5054.053223 399.316315 10332.200195 434.3414 200188.9375 434.402313 7338.582031 452.351624 521235.9375 470.295868 4417.77002 470.362274 167818.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016358199 PEPMASS=484.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=anisidine_C24-hyodeoxycholaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 INCHI=InChI=1S/C31H49NO3/c1-20(6-5-17-32-21-7-9-23(35-4)10-8-21)25-11-12-26-24-19-29(34)28-18-22(33)13-15-31(28,3)27(24)14-16-30(25,26)2/h7-10,20,22,24-29,32-34H,5-6,11-19H2,1-4H3/t20-,22-,24+,25-,26+,27+,28+,29+,30-,31-/m1/s1 INCHIAUX=PZJZCXMWXUJGEI-OXMBQZDFSA-N PUBMED=ALD_C24-hyodeoxycholicacid_Amine_batch4_P6_B8_2.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016358199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00016358199 SCANS=163 51.818321 3050.110596 53.819679 24336.173828 55.055031 7490.681152 57.070469 2565.976562 67.054893 10208.28125 69.070518 10378.569336 70.568558 2184.445312 75.453201 2433.979736 79.054703 12447.75293 79.219803 3006.883545 81.070511 33289.722656 83.086067 8983.689453 91.054688 16904.919922 91.795967 2361.937744 92.049698 2963.114502 92.553429 15112.131836 93.057693 6932.227539 93.070427 25975.494141 95.049568 3587.934326 95.085991 44693.570312 97.065224 6086.852051 97.101486 6296.734375 105.07019 39493.4375 107.086029 31486.070312 108.044594 38301.726562 108.146843 2859.183105 109.052429 8392.783203 109.065201 4454.670898 109.10141 23953.886719 110.060608 5095.416992 115.075859 4318.515625 115.734253 2843.583984 117.070221 8417.709961 119.085716 26593.609375 121.09304 3737.177246 121.101227 29032.875 122.060463 2939.60791 123.06794 121347.484375 123.080704 5599.370117 123.116989 9952.820312 124.068253 3631.720215 124.07576 120387.351562 125.020554 6520.398926 129.069931 3365.581299 131.085556 29331.25 133.101196 35648.960938 135.11647 26205.111328 136.075867 24429.34375 137.078827 5204.370117 137.132629 5404.950684 143.085342 13457.642578 145.101028 40178.65625 147.116714 35391.90625 149.096313 3945.577637 149.132492 22353.802734 151.07576 6102.901855 151.1483 4065.309082 157.101227 20035.123047 159.116638 55793.570312 161.132339 42061.847656 162.09169 9874.577148 163.147995 22810.158203 164.442474 3108.876221 169.087143 3504.662598 171.116638 16915.238281 173.13208 24320.609375 175.113525 3775.053467 175.148132 25053.066406 177.163544 5530.374023 183.116669 4068.413574 185.132721 16724.214844 187.147705 13431.075195 189.16391 12736.538086 197.133301 6816.740234 199.147827 22189.244141 200.154663 4278.700684 201.163803 13903.017578 203.179474 7930.185059 213.163895 22989.658203 215.179123 31440.441406 217.195282 4772.63916 227.179611 16164.025391 229.195145 8826.412109 239.17894 3995.40918 243.210876 5284.39209 253.194672 3917.188232 255.210327 11321.867188 283.241791 4836.935547 325.288208 30699.849609 343.298615 3644.244873 345.990967 3129.144531 385.273621 8189.042969 399.251648 4439.216797 417.266815 3320.264893 421.296265 4703.945801 431.242584 4323.267578 443.276642 28577.980469 448.298523 4938.446777 448.356964 36361.640625 466.367767 54501.558594 484.270844 4439.825195 484.294434 3717.00708 484.378113 459484.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017426498 PEPMASS=422.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22,24-27,30H,9-19H2,1-3H3/t20?,22?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=SJUQVRGGBOUDJV-XKHYFSKNSA-N PUBMED=progesterone_b2.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426498 SCANS=1 59.289539 66392.390625 67.054787 279961.65625 69.07045 67295.0 79.054733 189533.25 81.070412 2781932.0 81.317093 64739.613281 83.086052 223397.984375 85.065323 220423.171875 91.054573 190751.8125 91.566788 68489.945312 92.553619 266692.3125 93.070396 640958.1875 95.085869 1618604.5 97.101646 98570.15625 105.070122 8321477.0 107.085648 1078890.0 109.101486 969579.125 117.070358 94163.515625 119.085587 626337.1875 121.039627 133782.0625 121.101334 948707.75 122.096443 4839838.0 123.116837 453156.03125 131.085464 563165.5 133.101013 840002.1875 135.116547 1210946.75 137.096161 172254.625 137.132278 81941.070312 138.065887 221798.15625 145.100922 938753.125 147.116623 1090050.0 149.132141 1264104.625 151.111679 195718.59375 157.100998 110782.734375 159.11644 835751.0625 161.132065 1159802.625 163.147781 969738.0625 165.127075 82965.554688 171.117188 118997.28125 173.132187 1080720.5 175.147629 909863.8125 177.127914 83192.609375 177.164078 220117.34375 179.143433 83037.53125 185.13266 163076.71875 187.147522 1158547.5 189.163635 591258.75 191.142929 209525.921875 199.14772 325040.75 201.163315 1131496.875 201.957977 84550.460938 203.178909 126554.679688 213.163101 358048.65625 215.179291 291004.3125 217.194534 179435.890625 219.174683 96632.765625 227.17868 476396.21875 241.195007 212529.09375 243.209061 179699.046875 257.226318 247557.09375 283.241333 5447578.0 283.273651 108142.195312 283.288635 111430.914062 301.25174 790535.5 348.621307 87174.171875 422.223907 160142.265625 422.341064 27116808.0 513.175598 76090.382812 END IONS BEGIN IONS TITLE=CCMSLIB00017426499 PEPMASS=422.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22,24-27,30H,9-19H2,1-3H3/t20?,22?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=SJUQVRGGBOUDJV-XKHYFSKNSA-N PUBMED=progesterone_b2.mzML:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426499 SCANS=2 50.47541 20082.390625 53.039551 26008.205078 55.055111 75947.789062 63.318802 19991.056641 67.054977 228020.5625 69.070503 117401.984375 69.678123 23802.800781 72.364143 24832.957031 77.039383 23787.626953 79.05484 318807.9375 81.070473 923958.0 81.074387 23145.371094 83.086052 107455.4375 91.054657 374515.75 92.553482 87533.390625 93.070297 756759.9375 93.07592 52697.789062 95.049599 51096.8125 95.085938 1001010.125 97.10157 136608.078125 102.048042 21903.84375 103.05471 47854.230469 105.070137 4855109.0 105.583443 44894.734375 107.085747 1065096.5 107.093117 40700.964844 109.064987 61946.941406 109.101379 840384.125 111.117172 33293.941406 115.054703 31609.302734 117.069969 323513.71875 119.079002 19488.369141 119.085587 1048379.1875 121.094063 26248.523438 121.101242 1091428.375 122.096443 3123754.5 123.080559 46818.949219 123.116753 354193.25 125.095627 27040.105469 128.062424 31015.445312 129.070068 138677.34375 131.085419 851929.375 131.850342 26828.402344 133.101013 1573608.125 135.116608 676098.9375 137.096054 101956.804688 137.132523 111950.929688 142.077805 30959.554688 143.085312 281613.28125 144.09346 71474.023438 145.101044 987812.9375 146.109024 32422.021484 147.107208 22068.113281 147.116577 1828321.375 149.096069 156539.390625 149.132309 791036.375 151.111694 203084.375 151.147552 51854.785156 157.10083 380870.21875 158.109238 57593.730469 159.105331 33469.207031 159.116562 2026983.0 161.095825 42649.160156 161.118637 56582.949219 161.132187 1328943.125 163.111679 58709.53125 163.147797 805051.625 163.161575 34515.003906 165.164352 49230.933594 171.116455 270157.125 173.132187 1726578.625 175.14798 576097.6875 175.162994 35922.371094 177.126862 50139.402344 177.163879 208997.921875 183.116531 45618.46875 185.132248 470208.71875 186.141083 71068.0625 187.147736 1089191.625 187.163895 59954.121094 189.163345 266099.0 191.178101 44264.460938 197.134644 33282.601562 198.140244 34216.15625 199.119522 37047.078125 199.147903 510272.5 200.155731 367923.71875 201.163345 490237.03125 203.142014 28811.214844 203.179321 307293.03125 213.163345 853942.75 214.171478 82113.765625 215.179169 307754.5625 227.178864 764085.4375 227.200317 43750.5625 228.187881 76227.109375 229.19487 43974.703125 231.17363 33229.582031 239.178055 46648.019531 241.194916 109638.773438 242.011032 28167.650391 243.211029 34475.605469 254.202652 74695.742188 255.210159 104645.71875 257.226257 107222.773438 273.257324 29179.699219 274.367889 28321.505859 283.208649 64320.574219 283.217743 44145.515625 283.241394 3008885.0 301.252747 146806.078125 315.55249 28307.869141 325.72171 30366.023438 422.224518 91902.023438 422.340881 12410775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426500 PEPMASS=500.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=MZNOXBUACQAQIL-SRBOTRGJSA-N PUBMED=progesterone_b2.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426500 SCANS=3 54.464069 5128.866699 55.59269 11374.082031 67.054863 10244.602539 70.902946 6427.593262 77.709663 4988.651855 79.054741 8620.847656 81.070412 41200.136719 81.979797 4597.962891 83.085983 11348.598633 92.54808 10028.032227 92.554298 16984.285156 93.070412 29949.925781 95.085922 65891.117188 97.101578 5859.823242 105.070343 26632.507812 107.085793 29822.974609 109.101517 46472.296875 111.04451 7753.769531 119.085381 17367.746094 120.794327 5252.899902 121.101189 42951.417969 123.116692 20495.089844 129.802856 5343.758301 133.100922 23274.267578 133.766342 5202.697266 135.043716 27545.71875 135.116684 46353.253906 137.132538 9962.960938 139.038788 41572.707031 144.080215 13378.959961 147.116531 25254.890625 148.368942 5104.774902 149.132065 49800.402344 152.070343 118903.359375 159.115875 5539.901367 160.07515 8130.747559 161.131927 23836.615234 163.038116 12261.663086 163.148087 40404.71875 165.138596 11877.033203 174.090805 13215.024414 175.148117 65015.3125 177.163727 12399.657227 181.049149 99405.625 189.163727 40405.714844 198.075836 124624.914062 201.164932 7558.804199 203.179306 23966.322266 229.194016 10112.536133 285.256165 52854.984375 381.952576 6157.887207 488.740936 6190.498047 500.222412 8209.976562 500.33606 224399.46875 500.410217 9310.699219 END IONS BEGIN IONS TITLE=CCMSLIB00017426501 PEPMASS=500.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=MZNOXBUACQAQIL-SRBOTRGJSA-N PUBMED=progesterone_b2.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426501 SCANS=4 55.054951 22206.978516 55.58987 21702.837891 55.592812 93045.140625 55.609989 10011.75293 64.425056 12118.321289 67.054916 61497.492188 69.070442 27608.990234 69.505333 11406.595703 70.47316 12255.168945 79.054749 67624.570312 81.070442 264075.375 83.085983 65494.753906 88.240608 13111.859375 91.054451 41783.601562 92.553841 58490.609375 93.070236 165833.296875 94.607094 13768.007812 95.085876 308714.25 97.10141 49916.847656 105.070152 84770.804688 106.494164 13103.436523 107.04924 52766.800781 107.08567 212291.34375 109.101387 202857.984375 111.044289 26226.736328 119.085487 103148.179688 121.101151 265115.375 123.116867 122146.28125 133.100891 113420.828125 135.043808 207033.9375 135.100189 15149.356445 135.107391 24876.664062 135.116608 304599.9375 137.059799 12690.632812 137.132172 61739.183594 139.038681 282918.90625 145.101013 15522.542969 147.11673 143343.796875 149.121002 26592.992188 149.132324 401370.25 151.148117 21480.480469 152.06041 10979.224609 152.070358 685176.9375 159.116577 29730.912109 161.132141 196634.828125 163.038513 79990.421875 163.147766 238080.4375 175.133362 22957.154297 175.147949 315610.71875 177.163391 126012.65625 181.032913 20970.474609 181.049072 530256.9375 187.147552 22222.394531 189.163452 279806.0625 198.075714 1020816.875 198.094696 28948.142578 201.146347 16041.626953 201.163376 39570.800781 203.178818 177647.25 215.179062 42346.648438 217.194992 24168.162109 229.194778 65122.054688 243.209274 23247.978516 259.242126 59592.417969 285.256897 349128.03125 303.268158 16578.691406 500.335876 1752359.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426502 PEPMASS=500.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=MZNOXBUACQAQIL-SRBOTRGJSA-N PUBMED=progesterone_b2.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426502 SCANS=5 51.623779 14557.267578 55.054878 36780.894531 55.592758 117863.328125 64.989113 16963.949219 67.054939 96237.609375 72.886452 19844.015625 75.092812 17649.933594 79.054688 54003.902344 80.953949 20042.060547 81.066139 30391.097656 81.070457 350925.46875 83.08596 95061.34375 91.054604 48404.566406 91.943367 20759.783203 92.464081 18831.478516 92.549171 74152.476562 92.555443 32380.630859 93.070351 174543.078125 95.085983 416184.1875 97.101173 45415.875 101.982651 18816.664062 104.928459 23697.322266 105.070152 173529.453125 107.049202 49456.375 107.085777 249410.921875 108.048172 21469.572266 109.101334 229550.703125 111.044037 85199.273438 113.097488 20245.300781 117.071007 18248.736328 119.085487 152524.4375 121.101402 272233.59375 123.11692 148568.546875 131.085251 31829.283203 133.101013 182963.484375 135.04393 358114.125 135.116623 310152.125 137.132538 59434.585938 139.038651 500886.0 145.101135 38938.457031 147.116394 225561.71875 149.132248 477873.0 152.058121 48070.152344 152.070404 1157177.25 159.116379 23515.880859 159.39563 22707.679688 161.132187 206717.703125 163.038422 121488.648438 163.147568 231753.84375 173.131836 39148.230469 175.147888 329350.75 177.163345 95545.898438 181.049088 785601.875 189.163254 280824.8125 198.07579 1286329.75 198.09462 44861.070312 201.162109 34031.636719 203.179062 218622.515625 205.504639 22722.4375 215.180237 53859.34375 229.19455 54441.410156 243.210159 27489.119141 259.242035 33505.398438 285.256958 285042.4375 318.662506 25260.310547 420.324036 37616.5625 500.335663 2266839.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426503 PEPMASS=500.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=MZNOXBUACQAQIL-SRBOTRGJSA-N PUBMED=progesterone_b2.mzML:scan:2302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426503 SCANS=6 55.054771 5978.253906 55.592701 26868.769531 56.797131 4836.897949 60.15276 4671.853516 67.054947 13829.963867 69.07045 6375.463379 70.21814 5865.755859 79.054703 17351.255859 81.070473 86053.75 83.085907 25185.246094 91.054329 13161.770508 92.550293 32950.210938 93.07032 42567.25 95.080643 4350.983398 95.08593 109137.015625 97.10144 9501.050781 105.070343 38912.9375 107.049591 11027.462891 107.085739 76563.523438 109.101486 75428.734375 111.044273 11720.734375 117.069458 8470.055664 119.085564 39043.414062 121.039772 26974.974609 121.101227 76415.96875 122.043182 11800.609375 123.116669 33989.105469 123.520233 5710.928711 130.065399 6195.15918 133.100876 42494.71875 135.044083 36015.578125 135.116684 84561.265625 137.132019 15854.506836 138.065994 21517.082031 139.038712 72631.148438 139.06926 11180.761719 144.080612 85875.734375 145.100677 9630.163086 147.116379 45622.53125 149.132355 131688.21875 152.070389 155350.46875 161.132507 58514.851562 163.038818 16979.818359 163.147903 76803.117188 174.091644 11356.696289 175.147873 86799.109375 177.16333 25598.529297 181.049225 129502.9375 184.087601 6200.424316 184.16098 5158.06543 187.147949 8934.442383 189.163452 85948.03125 198.07576 268637.84375 201.163574 9560.551758 203.179382 61624.253906 208.097702 6426.713379 215.178467 20353.146484 223.085953 24014.107422 229.194458 9817.389648 255.092545 5660.209961 259.241516 13732.506836 261.456635 5903.947266 277.234131 5794.336914 285.257416 99415.742188 289.312836 6140.04248 327.159943 6153.265137 420.696777 6112.446777 422.101105 5732.79248 500.228851 9477.558594 500.336609 573336.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426504 PEPMASS=500.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19-25,31-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,20-,21+,22-,23+,24+,25?,29+,30-/m1/s1 INCHIAUX=MZNOXBUACQAQIL-SRBOTRGJSA-N PUBMED=progesterone_b2.mzML:scan:3224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426504 SCANS=7 90.536079 4672.685547 92.551903 37674.929688 101.228729 6140.533203 119.049469 5858.781738 120.692146 5592.105957 120.74752 4998.288086 127.715363 5846.263184 138.065536 8985.15918 149.132477 7203.893066 151.075134 111502.859375 157.72641 5833.315918 161.081955 5689.688965 175.148605 6178.166504 184.096481 31145.53125 285.258575 10204.933594 402.802521 5993.49707 461.295319 28788.441406 462.307739 949083.875 480.319916 11715.526367 500.341034 144082.53125 503.33548 11693.623047 515.264893 6838.253906 687.69165 6195.890137 719.520081 7843.484863 893.300293 8949.588867 END IONS BEGIN IONS TITLE=CCMSLIB00017426505 PEPMASS=412.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=KJRVOOKLXHXIDM-VIRJUXPJSA-N PUBMED=progesterone_b2.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426505 SCANS=8 55.055012 70332.796875 60.953579 69373.9375 61.849258 73456.3125 64.903252 64397.265625 66.463676 67842.414062 67.054909 185069.953125 68.050247 80095.023438 69.07058 86332.414062 73.542503 72376.554688 79.054779 211680.109375 80.05806 75765.898438 81.070412 2133388.0 82.073807 578438.9375 83.060944 979253.125 83.086143 134224.5625 84.064087 148451.828125 91.054512 126000.28125 92.547157 158189.75 92.553482 440303.21875 93.07032 546780.875 94.073433 146620.4375 95.06076 4842268.0 95.065773 63575.507812 95.086014 678905.25 96.058228 105965.429688 96.064056 1006734.25 96.08905 203119.75 96.823708 67469.164062 102.671837 73006.359375 103.331917 74590.53125 105.070297 444771.65625 106.073219 274788.0625 107.085747 527424.9375 108.08905 264630.15625 109.101242 360542.65625 110.104446 197604.59375 112.08709 8395365.0 113.083893 260356.109375 113.090477 1886058.125 116.561867 80056.929688 119.085617 429413.40625 120.088943 227611.609375 121.10112 471227.75 122.104561 234721.84375 123.116913 90386.132812 124.120377 137853.609375 131.085251 254123.625 132.088577 128791.484375 133.101151 533691.1875 134.104324 318556.8125 135.11618 448601.03125 136.119995 155437.859375 140.327972 75355.742188 145.100845 337900.03125 146.104065 282949.09375 147.116486 463997.21875 148.120117 357743.59375 149.132065 292230.15625 150.135422 194643.09375 157.100677 83805.304688 159.116058 486116.3125 160.119965 314682.46875 161.107056 135122.328125 161.132233 498088.78125 162.135605 345087.875 163.147827 181905.015625 164.151382 195674.25 172.057175 74721.5625 173.132523 381322.09375 174.135529 452233.09375 175.147949 290251.46875 176.151535 148935.71875 187.147949 363415.71875 188.151657 346511.96875 189.163544 189825.953125 190.166534 252148.421875 199.147629 105763.515625 200.153427 219202.03125 201.162781 225246.75 202.166534 303751.78125 204.181915 112722.085938 214.167175 161619.875 216.182968 209500.65625 218.198181 138753.265625 223.564819 83332.5 227.179596 204877.8125 228.182953 343670.78125 242.197998 132038.3125 249.21463 84014.484375 283.241821 835843.25 284.24469 2895165.0 302.254547 250460.703125 331.281982 400918.34375 395.323151 360836.09375 413.334534 21756154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426506 PEPMASS=412.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=KJRVOOKLXHXIDM-VIRJUXPJSA-N PUBMED=progesterone_b2.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426506 SCANS=9 59.038391 3928.343994 59.070511 4802.496582 60.09444 4552.46875 64.103012 4655.430664 67.054901 5866.04541 72.977898 4573.303711 76.148216 4569.32666 79.054764 9759.007812 81.070457 69402.804688 83.06086 15192.415039 91.054604 8356.379883 92.549889 28343.044922 93.070267 21600.675781 95.060753 135637.59375 95.066757 8577.228516 95.08577 23790.751953 105.070358 33926.042969 107.085564 21827.666016 109.10128 26823.787109 112.087097 344580.21875 112.093437 4937.774902 119.085426 15228.859375 121.101173 28615.035156 123.116898 6400.916992 123.232857 4675.820312 131.085251 17098.052734 133.101028 22174.980469 135.116409 13390.548828 145.101074 14390.967773 147.116638 17423.986328 149.132095 7844.189941 151.075241 9746.310547 157.100861 7770.830566 159.116501 24204.152344 159.549774 5490.457031 161.132263 19132.162109 163.148514 8399.443359 171.116409 9642.494141 173.132706 12899.546875 174.090881 12225.305664 175.147705 13452.133789 185.131866 10064.674805 186.113342 5864.060059 187.148254 24413.513672 189.164307 5944.934082 199.148178 7468.149902 201.163971 12563.574219 203.178925 15691.337891 213.16333 9554.925781 215.179321 33882.328125 217.194229 14984.245117 219.022903 5338.688477 227.179245 22338.382812 266.959351 5525.052246 279.603394 6613.255371 283.242676 31751.777344 383.979889 5538.133789 386.0755 6033.210938 412.188049 11149.602539 412.331268 1309853.875 412.845276 5745.929199 439.444855 5414.068359 459.491241 5765.460938 719.113892 5973.710938 END IONS BEGIN IONS TITLE=CCMSLIB00017426507 PEPMASS=412.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=KJRVOOKLXHXIDM-VIRJUXPJSA-N PUBMED=progesterone_b2.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426507 SCANS=10 58.112999 109227.484375 59.300049 109442.3125 67.054977 260107.765625 68.788254 110470.921875 69.070663 169535.296875 70.508926 111992.007812 71.049942 111442.382812 74.404671 103745.625 79.054626 181270.09375 81.070389 1309999.0 83.060913 4364446.5 83.085983 331772.15625 85.065193 234091.703125 91.054466 227667.75 92.550728 727523.9375 93.070236 791870.625 95.060768 12727351.0 95.08596 2032147.5 103.081261 251110.5625 105.070183 523901.4375 107.085861 1218528.0 109.101463 1401777.125 110.071739 165439.484375 112.08709 20325120.0 114.231033 117245.484375 119.08551 741860.9375 121.101112 1382800.25 123.117149 315938.4375 131.085419 497310.75 133.100983 1046336.125 135.116669 1418686.625 137.095718 341304.625 143.085449 156490.6875 145.101135 868613.3125 147.116531 1345834.0 149.132248 1363941.875 151.111435 441709.84375 157.10083 150895.6875 159.116302 963908.0625 161.132095 1432146.875 163.147537 1135211.125 165.128632 149559.75 171.11647 334866.53125 173.13179 1203056.125 175.148041 783881.8125 177.164261 277066.9375 185.133347 151680.53125 187.148102 573174.9375 189.163528 345980.3125 191.142822 214933.109375 199.147354 274363.84375 201.163498 1197770.0 213.163513 335296.1875 215.178558 261303.046875 217.194519 161704.53125 227.178543 650106.8125 231.211853 160712.296875 241.195328 154322.765625 243.21138 139779.75 257.225739 253930.34375 283.241486 2160635.25 301.252319 406369.8125 312.146667 153132.296875 330.277985 1808786.375 410.31665 279949.9375 412.217529 735724.0625 412.33136 112035120.0 412.419922 453726.625 412.446533 711153.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426508 PEPMASS=412.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(30)22-6-7-23-21-5-4-18-14-19(28-13-10-20-15-27-16-29-20)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-16,18-19,21-24,28H,4-14H2,1-3H3,(H,27,29)/t18?,19?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=KJRVOOKLXHXIDM-VIRJUXPJSA-N PUBMED=progesterone_b2.mzML:scan:5288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426508 SCANS=11 62.133942 3502.565674 64.591957 3792.344482 80.335793 4437.898926 81.070061 9347.900391 83.857803 4580.490234 92.549622 13889.987305 92.555511 9333.849609 93.161057 5012.23291 95.060783 33343.699219 95.085533 6185.664062 107.085564 5727.166504 109.101021 5355.427246 110.06012 16567.675781 112.087067 58240.582031 121.101311 5869.01709 123.110947 4747.489746 131.085205 4768.007324 133.100861 8012.707031 145.101257 5919.569336 147.116486 5411.95752 149.133072 5019.005859 161.132156 10962.96875 173.132248 6540.892578 175.14801 4728.476074 201.162888 4755.6875 215.178925 5350.567871 237.110229 5668.938477 283.241669 17676.238281 381.667328 5181.693359 412.330658 258210.703125 718.044006 7511.004883 END IONS BEGIN IONS TITLE=CCMSLIB00017426509 PEPMASS=432.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C26H41NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-16,18-23,29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=UOFYYNBJDHBGCQ-AITKWVSCSA-N PUBMED=progesterone_b2.mzML:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426509 SCANS=12 51.825611 4037.377441 55.05489 4833.272949 60.094299 4339.545898 64.90377 4528.773438 67.054878 8726.066406 68.050201 62192.355469 79.055031 7317.659668 81.070427 61266.683594 83.08625 15839.808594 86.060547 309591.09375 87.092163 8642.276367 91.05468 12681.456055 92.552818 32799.863281 93.070396 43805.632812 95.085953 82642.835938 97.101578 5430.386719 104.600571 5256.294434 105.06987 35175.597656 107.08577 55563.105469 109.10154 56072.21875 113.096352 6027.769043 114.055138 21120.003906 119.085571 33233.328125 119.107269 4815.79834 121.101379 52386.171875 123.116867 14845.348633 128.077408 5666.217285 131.085342 15820.362305 132.065384 848101.25 133.100983 44435.179688 135.116486 64365.425781 137.096024 8740.510742 144.080597 14121.702148 145.100601 37211.753906 147.116501 52629.007812 149.132172 55055.003906 151.111969 10504.121094 159.116394 44727.632812 161.131973 51598.355469 163.147537 52324.027344 171.116638 8344.335938 173.132004 73253.203125 175.147507 42842.945312 177.163544 18349.845703 185.132019 12538.460938 187.147812 34041.667969 189.163803 14797.145508 199.148453 7888.441406 201.163651 59441.773438 203.178452 13353.279297 205.160065 7795.67627 213.163467 16380.141602 217.195038 6466.645508 219.173325 6268.609375 227.17894 31808.757812 241.194824 12099.174805 243.210846 7918.486816 283.241455 155553.09375 283.273956 7492.541504 295.929596 5840.083008 301.254517 27429.78125 375.300934 6962.497559 389.352081 18884.552734 391.370544 9500.410156 414.345459 35155.894531 415.330292 28399.375 432.188599 9136.141602 432.309509 1329345.75 432.357422 84595.734375 END IONS BEGIN IONS TITLE=CCMSLIB00017426510 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=FKSKEDMMIABZDO-UUBPLGHESA-N PUBMED=progesterone_b2.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426510 SCANS=13 55.055019 30367.011719 63.08643 11889.115234 67.054893 34877.3125 69.034157 14780.661133 69.070778 16898.841797 79.054878 61897.109375 81.06562 14699.026367 81.070427 622645.0625 83.085907 23664.689453 86.060417 70824.289062 86.694649 10544.62793 87.044563 111398.242188 91.054619 62073.933594 92.554367 32932.523438 93.070343 141695.15625 95.085876 188017.328125 96.312469 12700.207031 96.559219 13829.71875 97.101547 21431.228516 98.737167 13402.759766 104.070801 368591.75 105.069969 206391.4375 107.085747 189954.65625 109.101334 175273.171875 116.099586 11263.646484 117.069633 57453.714844 117.830032 12334.972656 119.085663 174004.0 121.101196 206222.015625 122.80014 12878.068359 123.081451 15234.37793 123.116814 59210.890625 124.74736 12970.568359 129.070343 21431.390625 131.085403 116207.835938 133.101013 294775.84375 135.116684 149373.75 135.126541 19165.791016 143.085541 42030.730469 144.080841 17133.546875 145.100891 188704.0625 147.116592 346169.8125 147.128357 18062.441406 149.095947 17842.496094 149.132248 177147.78125 149.143173 19563.310547 151.111359 24537.824219 151.147568 12514.954102 152.710663 11330.958984 157.100861 49046.898438 159.116516 325028.6875 159.126999 8125.953125 161.132202 253721.671875 163.14801 158930.796875 163.212128 12787.916016 163.45372 13434.748047 165.163895 25016.4375 171.116852 51817.792969 173.132156 293748.0 174.091476 17098.892578 175.147812 168630.15625 177.163391 34053.933594 185.132141 90231.9375 186.14151 15966.176758 187.147705 215639.390625 189.163574 75369.085938 191.178619 13715.235352 199.147522 97371.414062 200.155716 50725.292969 201.1633 129445.476562 203.179001 79283.625 213.163162 170608.734375 215.177994 59171.355469 217.195023 36730.417969 227.178558 161630.140625 228.185349 13771.020508 241.19545 31806.220703 255.211121 14736.900391 257.225922 38418.140625 283.217987 27647.46875 283.241272 1317595.0 301.251862 108133.53125 387.342468 36651.3125 404.315216 2274522.75 404.367706 148036.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426511 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=FKSKEDMMIABZDO-UUBPLGHESA-N PUBMED=progesterone_b2.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426511 SCANS=14 54.507729 12888.411133 59.287811 14610.859375 62.902649 15610.941406 67.054832 59005.398438 69.033997 29077.287109 69.070396 13836.078125 79.054649 78029.273438 81.065567 33138.84375 81.07045 1008853.75 81.074547 15143.289062 81.075363 21212.054688 83.085999 35222.34375 85.064934 17590.447266 86.060547 117811.992188 87.044601 185386.40625 90.871193 13684.632812 91.054703 47789.839844 92.550774 105484.734375 93.070251 173073.296875 95.085953 284613.71875 97.101387 32654.341797 104.064278 28993.164062 104.070923 465643.125 105.070023 161258.5 107.085747 213328.84375 109.101387 239521.9375 113.976471 15947.378906 115.414619 15196.0 117.070267 27125.388672 118.296783 15544.792969 119.085716 162570.96875 121.101242 212245.796875 123.117233 91746.875 131.085205 86592.976562 133.101151 164816.828125 135.116516 204097.515625 137.095825 30919.859375 144.080795 17273.382812 145.101044 175578.15625 147.11673 265982.34375 149.132095 212855.71875 151.111786 30964.585938 157.101135 39547.445312 159.116714 245681.40625 161.132248 214765.203125 163.147949 150679.5625 165.127304 23408.371094 171.115952 28496.826172 173.132141 240339.9375 175.147919 199351.3125 177.163177 55883.023438 185.132126 32926.128906 187.147781 265096.0 189.163376 180900.0 191.14296 22851.84375 199.147491 52642.109375 201.163422 186319.1875 203.179108 55467.128906 213.163254 77903.226562 215.179413 88615.070312 217.194687 52140.269531 219.173355 19946.912109 226.552063 17551.689453 227.178619 120169.960938 231.302261 16558.238281 241.193054 40965.625 243.208801 21145.603516 255.208511 21379.34375 257.225433 82013.5625 283.241333 1948701.125 301.251801 193094.375 404.202301 41401.320312 404.314941 2876360.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426512 PEPMASS=404.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(27)20-8-9-21-19-7-6-17-15-18(26-14-4-5-23(28)29)10-12-24(17,2)22(19)11-13-25(20,21)3/h17-22,26H,4-15H2,1-3H3,(H,28,29)/t17?,18?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=FKSKEDMMIABZDO-UUBPLGHESA-N PUBMED=progesterone_b2.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426512 SCANS=15 55.054951 10589.541016 67.054901 40939.496094 69.034149 8034.231445 69.070381 14669.587891 69.835587 5113.413086 71.773933 5390.030762 79.05471 27384.5625 81.070396 130827.460938 83.086098 11227.503906 85.961273 5099.696777 86.060593 53624.128906 87.039597 6525.977539 87.044533 89636.398438 91.054619 58839.179688 92.548553 11810.419922 92.554466 15793.643555 93.07032 105043.148438 95.085938 137582.390625 95.092033 4387.966797 97.101334 14812.458984 100.886017 5314.42041 101.077393 7260.531738 104.070831 274496.5625 104.077873 12310.239258 105.063072 8761.674805 105.070122 162669.0625 107.085739 144426.0 107.092796 3912.600342 109.10125 113215.414062 117.070084 44048.804688 119.085518 175627.28125 121.101242 128903.757812 123.08065 7146.69043 123.116814 40231.878906 129.069534 16695.951172 130.064789 7803.84082 131.085342 125467.296875 133.100906 240093.359375 135.116714 86702.054688 137.096008 7293.663086 137.131927 13682.548828 143.074005 10268.28125 143.085403 39380.277344 144.080719 51391.535156 144.091553 9758.425781 145.100952 131052.070312 147.116562 243599.78125 147.128372 11039.331055 149.096039 30005.050781 149.132278 109244.171875 150.363617 5725.817871 151.111359 25818.853516 151.147629 11276.947266 157.101028 60365.199219 158.108841 8824.980469 159.10318 14508.138672 159.116531 300052.71875 161.095337 10928.232422 161.118515 11036.500977 161.132019 145958.453125 161.14502 10138.446289 163.14772 100880.210938 165.163422 13468.445312 171.116272 47622.023438 172.124283 6641.831543 173.132095 247213.5625 174.090973 53674.605469 175.147751 98556.6875 177.127609 10894.084961 177.163696 23083.203125 180.844971 6073.626465 185.13179 81142.109375 186.140076 14174.317383 187.083832 7719.048828 187.14769 162047.96875 189.163452 34381.832031 197.131546 9345.771484 198.139771 6371.806641 199.14772 90992.632812 200.155319 58924.191406 201.163315 92191.3125 203.179413 34651.101562 204.456024 5723.236816 213.163132 132818.203125 214.170975 10187.361328 215.178894 76755.984375 217.194443 8904.641602 227.156342 9505.414062 227.178925 229640.84375 228.187332 7155.213379 231.173904 7372.134766 241.194397 20348.552734 243.210831 7693.014648 251.983582 6057.663086 254.202271 8989.849609 255.209122 9269.776367 257.224731 11810.924805 273.257019 5752.947266 283.208313 12898.451172 283.241302 580279.5 301.252289 23930.753906 316.866974 6705.647461 338.020355 5985.401367 387.180908 7771.789062 404.200439 34662.578125 404.31488 1803102.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426513 PEPMASS=440.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=HAVLDDRGDDEXRV-XRHPPWGKSA-N PUBMED=progesterone_b2.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426513 SCANS=16 53.755539 4658.602051 53.836491 3951.263916 55.054951 14670.245117 64.523697 4501.662598 67.054993 34011.871094 69.070534 12842.706055 69.701271 4300.924805 79.054604 36370.902344 81.066147 9665.226562 81.070427 125898.289062 83.085953 18453.802734 84.684227 5868.783691 91.054604 44462.148438 92.550888 22031.041016 93.070251 94123.546875 95.085876 182341.140625 97.101517 16252.873047 103.054176 7213.078125 105.070137 72766.929688 107.085709 135265.75 109.094261 9674.149414 109.101387 135879.015625 111.080093 6388.916504 119.085548 73683.367188 121.064812 492773.28125 121.101143 153741.3125 121.107727 3146.035889 122.068687 7581.501953 123.116623 54242.800781 131.085556 10071.78125 133.100906 81573.117188 135.106033 7566.213867 135.116623 233047.953125 137.132355 19849.259766 138.080719 10046.834961 138.091095 179327.796875 140.037399 32295.552734 144.080231 18007.359375 145.100708 19562.898438 147.116516 131321.96875 147.128143 7001.674316 148.119629 7216.687988 149.132248 114818.1875 151.07489 29616.898438 151.147797 16555.728516 159.066727 6398.527832 159.116501 18940.716797 161.132141 109943.578125 163.147797 83282.085938 165.163544 22672.554688 173.132278 14738.602539 174.090515 32012.083984 175.147751 100071.242188 177.163391 71745.960938 185.931992 5242.269531 187.147659 16892.740234 189.163498 117017.59375 189.179123 9747.743164 191.178726 67097.34375 201.163284 16773.90625 203.179016 64264.269531 215.003082 5076.899414 215.179337 33476.015625 217.193222 26858.304688 229.194244 28239.013672 252.089325 6932.304688 267.111298 32946.59375 284.245972 7726.196777 285.256714 160958.796875 290.127899 22795.728516 303.266907 10382.907227 440.192719 12444.381836 440.222931 10590.637695 440.350922 1202954.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426514 PEPMASS=440.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=HAVLDDRGDDEXRV-XRHPPWGKSA-N PUBMED=progesterone_b2.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426514 SCANS=17 55.055012 141333.265625 61.58437 48279.148438 62.904549 51549.175781 62.972881 48661.660156 65.470299 49884.164062 67.054932 355254.40625 68.429359 56625.742188 69.070572 102570.335938 79.05468 217750.34375 81.066048 108442.9375 81.070427 1276577.625 83.08606 410063.65625 91.054718 303222.40625 92.548866 198061.046875 92.555206 126394.023438 93.070297 983726.6875 95.049263 62232.261719 95.079613 73096.695312 95.085899 1809562.125 97.101433 174268.96875 102.250343 59956.628906 103.054657 128619.320312 105.070038 448674.40625 107.085739 1073164.5 109.094337 64996.015625 109.101509 1038851.625 110.085777 66152.335938 119.085693 621431.125 121.064827 10669930.0 121.101143 1235042.5 121.1092 100498.5 123.116928 695332.875 131.085663 109635.828125 133.100983 675879.25 135.116684 1107898.75 137.132324 211609.5 138.091156 1877793.625 138.101791 123191.429688 145.101379 92572.914062 147.116867 718652.6875 149.132233 1753223.25 149.860153 70236.15625 159.116821 148720.484375 161.132309 968602.25 163.147705 898442.125 173.132568 106676.78125 175.147736 1350794.25 177.163483 382324.9375 187.148056 66513.6875 189.163406 1051707.875 201.163864 124417.359375 203.179184 538548.5 215.179581 192332.078125 217.195343 126889.039062 229.195068 118493.335938 243.209808 106454.796875 253.530258 66311.453125 259.239838 121898.351562 278.648865 56614.980469 278.890411 65059.371094 285.25705 868658.0625 320.293976 77214.992188 406.865479 61361.441406 440.351379 19562722.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426515 PEPMASS=440.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,23-27,30-32H,6,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=HAVLDDRGDDEXRV-XRHPPWGKSA-N PUBMED=progesterone_b2.mzML:scan:4584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426515 SCANS=18 65.122704 4445.269043 69.070618 7557.120117 79.054977 6906.443359 80.049911 5338.813477 81.07032 15883.645508 83.085732 7396.131836 83.600487 4540.793457 90.992393 5588.433105 91.05442 6521.397949 92.54969 16088.355469 93.07019 12631.102539 93.669022 4825.897461 95.085823 31428.826172 97.101517 5274.495117 105.069672 9754.989258 107.085762 33851.5625 109.101372 35116.292969 110.060226 29052.994141 119.085564 9951.564453 121.03952 47252.148438 121.10128 27207.626953 123.11673 18914.021484 128.241806 5486.308105 133.100861 18701.755859 135.116638 36734.695312 138.065887 94240.75 145.101013 6345.521484 147.116425 27199.21875 149.132339 28324.105469 161.131866 28111.238281 163.148041 14317.782227 175.14743 18132.595703 176.005127 5119.620605 177.163803 5815.770996 187.434494 6107.523926 189.162964 16230.032227 191.179794 8095.710449 201.163132 6513.640137 203.179871 15639.509766 215.178833 7663.67334 217.19458 8557.330078 229.195129 12254.126953 285.256409 26024.5 299.270691 25735.574219 328.657806 5181.674316 414.179779 6007.104492 422.316528 10539.004883 440.34317 186874.046875 END IONS BEGIN IONS TITLE=CCMSLIB00017426516 PEPMASS=414.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1 INCHIAUX=DBUROBPVQAPFKD-RWQAWEJISA-N PUBMED=progesterone_b2.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426516 SCANS=19 54.760151 23156.140625 67.054832 79289.085938 68.049797 27773.689453 79.054749 73734.617188 81.070488 391223.96875 82.073723 95840.375 83.060921 588521.125 83.086113 66358.9375 84.064232 52228.136719 91.054703 33763.128906 92.547401 55132.328125 92.553169 130927.210938 93.070259 138195.78125 94.073753 28405.570312 95.060738 2124139.75 95.085899 359383.34375 96.058182 42944.046875 96.06385 262598.25 96.089188 49306.503906 96.627922 24063.447266 103.585297 38678.597656 104.965874 23752.476562 105.070091 99851.507812 106.073471 39819.3125 107.085541 198872.90625 109.101227 221322.953125 112.087097 2903024.75 113.083839 66097.914062 113.090492 405020.375 114.093819 46651.855469 119.085701 115362.148438 121.101196 259022.46875 122.103569 31419.074219 123.116821 92756.398438 131.084702 31686.041016 132.089218 42130.113281 133.100891 99916.976562 135.116531 219387.0625 136.119705 32587.898438 137.132172 40265.175781 145.100403 54002.078125 147.116486 166414.84375 148.120163 46705.816406 149.132401 247819.203125 153.99675 27434.847656 159.116287 63356.738281 160.120636 40412.375 160.355408 29468.701172 161.132172 160741.265625 163.148254 143785.546875 163.239288 26495.023438 164.151596 53762.472656 173.13208 61894.34375 174.135513 64837.28125 175.148788 184484.28125 176.150864 48033.492188 177.164337 46894.863281 187.148499 32303.412109 188.150635 46753.34375 189.164627 61408.933594 189.999252 27263.306641 201.162643 39514.378906 202.167221 36306.496094 203.178802 84520.203125 215.178833 36403.320312 228.18074 41212.714844 245.249481 33038.480469 283.23996 42179.1875 284.244598 205050.828125 285.248657 289956.90625 331.285645 33323.355469 332.291748 301872.21875 414.343872 11875899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426517 PEPMASS=414.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1 INCHIAUX=DBUROBPVQAPFKD-RWQAWEJISA-N PUBMED=progesterone_b2.mzML:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426517 SCANS=20 52.132339 309623.75 55.05497 471434.1875 56.689949 404023.34375 67.054817 895576.125 79.054764 771484.5625 81.070343 4673948.0 83.060867 6508719.5 83.085892 1405704.0 92.548111 1160225.375 92.554626 1460494.375 93.070381 2334096.0 95.060738 22658026.0 95.066887 973132.1875 95.085907 5484247.5 97.101387 481972.15625 103.585152 770000.875 105.070007 1203550.375 107.085678 3131441.25 109.101433 3689421.75 112.087067 31017884.0 119.085457 1694775.125 121.101143 3405867.25 123.116867 1758507.5 129.008331 391996.53125 133.100571 2053237.625 135.116806 3156400.5 140.89711 389137.1875 147.116318 2180766.75 149.132309 4855942.5 161.132248 2352550.25 163.147797 1921476.375 175.147736 3410118.75 177.163681 805225.4375 189.163696 2657370.0 203.178589 1318517.25 225.23317 433374.875 259.241821 545809.1875 285.257202 1259853.375 332.294128 2674158.25 396.335327 585356.6875 414.346802 163720528.0 419.381805 472526.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426518 PEPMASS=414.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1 INCHIAUX=DBUROBPVQAPFKD-RWQAWEJISA-N PUBMED=progesterone_b2.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426518 SCANS=21 51.20533 207664.234375 51.300892 216454.4375 55.055 484663.34375 67.05481 1175260.375 68.050034 636431.875 69.070473 405638.84375 71.369789 238292.3125 79.054703 757568.375 79.852966 295666.1875 81.070389 3583077.0 83.056198 453071.15625 83.060837 6747157.5 83.086014 902856.0 91.054443 323184.8125 92.547493 504390.78125 92.55378 1830292.625 93.070297 1984572.75 95.06073 24060050.0 95.06575 358520.03125 95.085968 5080392.5 103.584953 768522.25 105.069901 1127803.75 107.085693 2976247.5 109.101357 3261269.25 110.071358 364085.84375 112.087051 28353192.0 119.085403 1451928.875 121.101212 3420384.75 123.116829 1923267.625 133.101227 2047516.5 135.116653 3307260.25 147.116318 1646743.875 149.132294 4368141.5 159.116409 316343.1875 161.132462 2041896.375 163.147614 2549700.75 175.147827 4026794.75 177.162918 988661.125 189.163391 844328.5 201.163605 468044.125 203.17865 892738.0625 215.179153 561273.125 217.194748 428350.25 264.977966 297917.25 285.257019 1260527.375 302.705353 293399.8125 306.573425 267872.46875 332.294067 3693307.75 414.346771 174247008.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426519 PEPMASS=414.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,20-24,28,30H,4-14H2,1-3H3,(H,27,29)/t17?,18?,20-,21+,22-,23+,24+,25+,26-/m1/s1 INCHIAUX=DBUROBPVQAPFKD-RWQAWEJISA-N PUBMED=progesterone_b2.mzML:scan:5279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426519 SCANS=22 53.744671 4454.26416 55.921558 3889.221436 60.195801 4598.760742 67.054802 7793.580078 81.070541 23322.039062 83.061043 27046.302734 83.086021 9187.862305 83.440071 4284.887207 90.977051 17473.248047 92.549767 22781.138672 93.070023 17884.328125 95.054878 8593.068359 95.060753 130968.992188 95.085823 28241.275391 105.070297 11175.873047 107.085579 15602.475586 109.10125 15860.479492 110.070923 5333.375488 112.079582 10773.179688 112.087097 192459.578125 119.085869 7968.109863 121.101013 19880.539062 121.195236 4524.504883 123.116859 11043.518555 125.673897 4401.366211 133.100525 8412.928711 135.116348 14715.469727 147.116486 10394.524414 149.132401 19542.695312 158.963959 6272.991699 161.13205 10958.761719 163.148087 14518.65332 170.980637 5615.316895 175.147751 23780.576172 189.162613 6729.424316 203.180298 5784.27832 250.432236 4867.714355 254.449738 5749.631836 263.231354 5784.38623 293.138306 5194.933594 322.837585 4903.196289 414.346832 818354.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426520 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=HCTXKGDLOANVMH-XKAJQWDBSA-N PUBMED=progesterone_b2.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426520 SCANS=23 67.054733 13357.942383 70.065788 28095.462891 72.589348 9649.791016 79.05471 44151.148438 81.070442 458049.40625 83.085808 21511.083984 91.054527 27476.607422 92.550713 86396.4375 93.070038 66982.648438 95.085991 120706.726562 97.101387 19071.212891 99.362648 11390.87793 103.05452 31421.617188 105.070053 85227.609375 107.085899 92879.101562 109.101471 88007.304688 115.054428 19034.277344 117.070084 55470.109375 118.065308 17997.890625 119.085648 72867.703125 121.100967 78316.007812 123.116867 26051.712891 131.085495 52474.789062 132.081055 24621.021484 133.100983 81806.554688 135.11676 109366.296875 143.072525 32885.554688 144.080551 2856498.75 145.064743 16780.566406 145.101059 98842.890625 147.116425 122393.039062 149.132202 123464.359375 151.110855 13314.014648 159.116531 108924.882812 160.797028 11700.918945 161.107025 240199.390625 161.132309 144282.140625 163.110901 11230.911133 163.147812 50705.800781 165.127197 14560.915039 171.116745 30161.121094 173.132004 120313.476562 175.147552 100773.820312 177.162643 14577.55957 185.13205 30291.201172 187.147842 158051.1875 189.126419 15014.848633 189.16391 90368.421875 191.143341 20271.740234 199.148041 42735.609375 201.163727 103905.9375 203.179352 35810.546875 211.147263 11688.333008 213.163162 58599.984375 215.179123 66247.101562 217.194305 41151.078125 219.174545 17605.378906 227.179672 61108.722656 241.194794 34762.972656 248.103455 11299.31543 255.209991 14813.597656 257.2258 51527.117188 281.225616 52507.007812 283.241364 1309911.0 299.235809 40845.195312 301.251892 116046.054688 330.278259 1248365.125 340.165924 16641.222656 411.410461 13244.130859 420.298431 12111.841797 431.575775 11750.742188 444.325531 56300.386719 461.35144 2117806.25 556.451599 14402.055664 719.424744 14464.370117 END IONS BEGIN IONS TITLE=CCMSLIB00017426521 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=HCTXKGDLOANVMH-XKAJQWDBSA-N PUBMED=progesterone_b2.mzML:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426521 SCANS=24 50.336609 7381.054199 51.25856 19713.472656 51.261189 170128.125 54.15554 8067.888184 55.054989 22746.708984 58.065781 11639.651367 67.055031 58154.265625 69.070473 25325.076172 69.371513 11410.774414 73.126617 7345.373047 78.067467 15275.150391 79.050743 9615.149414 79.05471 62449.574219 81.070473 244731.109375 83.085983 22798.984375 83.534073 7625.78125 85.190247 7609.98877 89.9701 9422.249023 91.054703 77540.539062 92.549767 31964.191406 93.070351 199012.0625 95.080383 19671.412109 95.08593 237869.578125 96.077751 34323.796875 97.07412 16203.380859 97.101486 32463.621094 98.060181 14365.646484 105.070099 242721.703125 107.079033 18499.541016 107.0858 227107.890625 109.065102 11712.323242 109.101418 182052.6875 115.054398 22364.673828 117.07 137894.46875 118.065491 52409.078125 119.077637 17937.667969 119.085587 226351.09375 121.101257 264220.75 123.116814 79122.289062 126.091423 62148.519531 126.834534 11234.411133 129.069748 35124.195312 130.065369 17542.052734 131.085388 191030.703125 132.080643 44713.171875 133.092957 8870.123047 133.100998 409087.1875 134.215454 10140.038086 135.116684 151188.71875 137.095856 28357.904297 137.132233 36723.25 141.659012 9144.375 142.078217 12684.749023 143.072723 55387.546875 143.08551 63016.914062 144.057007 40911.359375 144.061859 32127.267578 144.080582 5569108.0 144.104126 43833.640625 145.083847 20268.3125 145.101028 235206.109375 147.116623 435661.71875 147.128296 23218.431641 149.095718 37106.761719 149.132202 235499.125 151.111633 65590.953125 151.147888 18259.119141 155.060059 25543.412109 157.100723 98130.929688 158.108353 11265.318359 159.091675 16560.068359 159.116531 441585.21875 161.107117 276938.53125 161.132233 313356.21875 161.142456 5773.773438 163.112274 16850.212891 163.147751 209865.03125 165.163284 11312.824219 171.116333 65217.105469 172.124542 12809.533203 173.132172 389194.4375 175.147888 160117.390625 177.127197 23821.701172 177.163498 34893.015625 183.115097 11924.267578 185.132477 111481.640625 186.139389 9874.005859 187.147903 256000.15625 189.163879 81387.34375 199.14772 122480.328125 200.156097 74071.0625 201.163422 129953.835938 203.179352 86645.453125 212.155182 11840.524414 213.163528 197022.28125 214.171387 15843.467773 215.178802 65276.152344 217.195312 11138.819336 227.178741 179766.28125 228.186081 11436.763672 229.196671 11509.976562 241.194839 29531.865234 255.209579 16961.496094 257.22644 24946.300781 283.218597 20768.140625 283.241333 955335.0 283.273346 23963.779297 285.256195 11394.984375 288.145569 15661.739258 301.251129 54435.3125 318.277863 20176.113281 330.27829 880855.375 340.699097 10935.154297 444.324432 18485.449219 461.351501 3267815.25 474.88266 11793.234375 END IONS BEGIN IONS TITLE=CCMSLIB00017426522 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(34)26-10-11-27-25-9-8-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)32-17-14-21-19-33-29-7-5-4-6-24(21)29/h4-7,19,22-23,25-28,32-33H,8-18H2,1-3H3/t22?,23?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=HCTXKGDLOANVMH-XKAJQWDBSA-N PUBMED=progesterone_b2.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426522 SCANS=25 67.054993 4991.413086 79.054703 10958.05957 81.070419 98075.085938 81.202377 5921.967773 91.054489 15416.72168 92.551033 30988.113281 93.070267 13524.980469 95.085876 29523.404297 105.070099 61835.363281 107.085518 23557.988281 109.10141 30779.625 115.054283 5619.050781 117.070267 11843.833984 119.085548 30063.847656 121.100983 34269.449219 123.11673 7446.512695 131.085205 15544.84668 132.080307 7124.206055 132.942749 5615.428711 133.101273 36550.554688 135.116623 15717.74707 144.080551 638067.6875 145.100998 31774.990234 147.116699 41832.511719 149.13237 29978.179688 157.101044 7252.455078 159.116577 52624.917969 161.106995 98066.820312 161.131958 42551.332031 163.147522 20522.724609 164.08194 10568.130859 173.132095 51830.03125 174.091522 7727.013184 175.147522 40384.074219 185.132645 16476.199219 187.147797 36695.632812 189.163651 15764.745117 191.085068 27270.113281 193.100998 16891.248047 199.147797 14396.438477 201.163651 25587.15625 203.179062 10140.80957 213.163666 20776.222656 214.200867 5376.597656 215.17923 24317.482422 217.195496 11571.456055 219.080322 8341.214844 221.304764 6464.037109 227.17981 25417.029297 252.066849 5580.827148 254.312927 5690.351562 257.225647 10596.689453 283.241394 272580.09375 301.251862 34434.214844 330.278198 76282.5625 340.168488 92285.953125 352.189148 5835.03418 443.332642 7707.569336 444.322815 6888.503418 461.248077 22028.568359 461.351288 512420.8125 461.420807 8162.274414 490.074615 6453.210938 611.90686 6282.660156 719.294617 6699.661621 END IONS BEGIN IONS TITLE=CCMSLIB00017426523 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=KSYCVTKSNFJOMT-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426523 SCANS=26 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426524 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=KSYCVTKSNFJOMT-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426524 SCANS=27 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426525 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=KSYCVTKSNFJOMT-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426525 SCANS=28 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426526 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32(26(30)31)15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=KSYCVTKSNFJOMT-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426526 SCANS=29 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426527 PEPMASS=493.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1 INCHI=InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=HXYMAIIDHPOPCT-VCHFJYOJSA-N PUBMED=progesterone_b2.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426527 SCANS=30 52.77784 4919.588867 53.418251 4554.607422 54.817299 6665.525879 54.819698 18529.560547 67.252632 5265.238281 80.818817 4465.42041 81.07045 22542.392578 83.086258 7164.755371 90.918907 4842.370117 92.552193 30121.007812 93.070213 12763.96875 95.085823 28089.859375 105.070229 11910.649414 107.085762 21283.371094 109.10154 18424.197266 110.060257 14258.025391 111.805191 6218.769531 112.301193 5942.591309 119.042511 6066.750977 119.085571 6766.218262 121.039627 22522.039062 121.101273 21999.898438 123.116943 8557.015625 129.848892 5124.831543 131.072891 12691.729492 133.101288 13487.566406 135.116623 28523.373047 138.065964 8661.814453 143.072998 16958.871094 144.079758 9219.101562 147.080215 7760.260254 147.116821 18916.353516 148.075531 17517.640625 149.132324 51542.988281 152.081802 17339.958984 159.067871 82687.09375 161.132324 25792.359375 162.091049 29355.292969 163.148026 21735.882812 173.131622 6933.692871 174.078964 7042.314453 174.091125 715383.375 175.147659 35273.222656 189.163666 30629.060547 197.438629 6048.886719 203.179413 17627.050781 241.685608 6217.042969 284.437317 6116.402344 285.256897 59637.3125 332.294128 248899.0 393.059448 6415.87793 413.322418 28385.441406 452.326263 12282.634766 454.346069 85796.664062 455.349243 7509.168457 476.342712 7309.705078 493.378265 340718.71875 493.4534 8344.703125 END IONS BEGIN IONS TITLE=CCMSLIB00017426528 PEPMASS=493.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1 INCHI=InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=HXYMAIIDHPOPCT-VCHFJYOJSA-N PUBMED=progesterone_b2.mzML:scan:2526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426528 SCANS=31 54.819519 11067.266602 59.061329 4894.725098 61.287441 4552.516602 63.79192 6393.550293 70.065353 8053.226074 71.242577 5525.222168 81.070282 22569.345703 83.944489 5371.479004 92.548203 21447.648438 92.554878 23422.138672 93.070297 7473.175293 95.085808 12950.71582 102.62915 6093.145996 105.033539 12968.871094 105.07003 13810.057617 107.08596 10928.637695 109.101677 13174.046875 110.059959 7198.5 121.039108 11913.623047 121.100838 13255.720703 123.117119 6454.245605 126.26812 5296.713867 131.071487 5260.532715 135.116776 12294.508789 138.065659 11158.595703 143.07225 8287.09668 144.080414 11379.883789 148.074692 5546.381836 149.132767 27182.617188 159.066284 35018.441406 161.060211 5474.957031 161.132538 12465.148438 162.091446 11310.530273 163.147736 11520.824219 164.135544 5448.280762 174.091003 393002.6875 174.113312 7234.418457 175.094727 9262.083008 175.148117 14042.362305 181.583328 4975.86084 187.148438 6352.297363 189.163376 13226.049805 201.164169 6360.294922 203.17865 8680.175781 228.260742 7138.647461 238.038254 5244.754395 240.06781 6374.046875 242.31633 5773.785156 283.241455 9986.432617 285.256653 17368.6875 332.293976 123837.421875 372.177307 6204.668945 413.323578 21161.400391 435.362701 6751.232422 437.261566 6295.811523 454.33252 30724.84375 476.354919 10378.236328 493.267334 7053.339355 493.378723 234203.640625 END IONS BEGIN IONS TITLE=CCMSLIB00017426529 PEPMASS=493.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1 INCHI=InChI=1S/C32H48N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22-23,25,27-29,33-35H,5,7-9,11-17H2,1-4H3/t20?,22?,23-,25+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=HXYMAIIDHPOPCT-VCHFJYOJSA-N PUBMED=progesterone_b2.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426529 SCANS=32 50.33131 4674.389648 50.470669 3962.111572 54.819538 7580.114258 73.11525 5156.57959 81.070427 8655.821289 84.949226 4823.393066 92.548599 10316.504883 92.554672 11056.349609 95.085777 7940.556152 105.069763 8314.890625 107.085922 9330.930664 109.100853 5167.726074 121.100868 9177.579102 130.064865 9663.706055 131.072449 10646.754883 133.101517 7133.583496 135.116745 8189.51123 143.072479 10067.320312 144.080444 25015.972656 148.074707 6456.381836 149.132736 8543.307617 151.906738 5036.483887 152.081558 5861.212402 159.067123 28507.898438 160.075409 10221.206055 161.132248 10733.664062 162.090836 8473.84082 174.0793 4966.535156 174.090958 308329.3125 174.113251 6648.554199 175.147507 8441.866211 189.16423 7675.335449 203.179123 6879.687988 217.930328 5255.094727 286.133362 9182.336914 287.13681 14861.025391 332.293884 105623.015625 452.328278 11138.674805 493.266785 9873.783203 493.378235 145967.671875 END IONS BEGIN IONS TITLE=CCMSLIB00017426530 PEPMASS=491.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IKBSLTBHRHGWEV-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426530 SCANS=33 70.479736 5325.259766 79.054848 7277.772461 81.070267 25467.197266 81.074387 5035.23877 84.081306 142397.515625 85.065147 12367.418945 86.096764 37454.773438 87.026413 6555.992676 91.054497 9575.521484 92.552139 23380.492188 93.070183 20247.236328 95.085861 31818.089844 102.788307 5156.964844 103.727287 6445.868652 105.070068 10599.374023 106.065407 73753.648438 107.069023 9717.475586 107.08567 17740.576172 107.431671 4967.622559 109.101768 27642.421875 111.091881 9465.461914 112.075729 15876.727539 114.037277 34935.0 118.065651 8362.201172 119.085518 12665.637695 121.101357 23963.605469 123.116852 12370.40332 126.102539 49707.515625 127.086761 9464.855469 128.11821 78232.210938 129.102127 24266.996094 130.085938 45600.726562 133.101181 14348.84082 135.116882 26380.818359 144.081528 9243.748047 144.112915 466436.875 146.060181 11189.553711 147.116226 13884.154297 149.107681 11209.90332 149.132294 33467.726562 154.097198 22131.789062 160.042297 98207.484375 160.076263 6460.784668 161.045807 16682.207031 161.132217 19106.544922 163.087601 6715.560547 163.147751 21552.589844 172.107559 83438.34375 173.070831 16706.578125 174.056625 5891.92041 175.147324 41246.253906 176.117035 10248.857422 177.163437 8958.082031 189.134598 35022.648438 189.163452 14191.483398 189.990906 5775.531738 194.129318 12442.953125 201.065277 15031.007812 203.179535 16830.4375 215.178986 6328.95752 217.259506 5559.562988 256.024017 6787.44873 259.071228 6748.901855 269.782257 5764.624512 279.115082 9377.286133 282.163605 8931.448242 285.25705 31710.697266 289.525177 6301.083984 307.111633 6531.153809 333.08847 16871.347656 334.094299 9180.258789 348.135345 6913.91748 388.356781 41108.03125 430.378143 8861.166016 431.362396 28284.546875 432.346893 16140.991211 447.403564 42753.710938 449.369263 7773.639648 462.908386 6990.956543 474.367554 20695.216797 491.242035 18992.732422 491.394348 1963678.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426531 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IKBSLTBHRHGWEV-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426531 SCANS=34 54.596409 24593.474609 54.599281 268363.0625 55.054989 12429.138672 60.056332 33247.675781 60.64814 10679.507812 67.054848 38119.464844 69.070503 22545.746094 71.687393 11317.708008 79.054482 32034.589844 79.059113 10347.444336 81.070412 103970.90625 83.085823 35198.246094 84.076233 28054.884766 84.081329 689570.3125 85.065292 84287.78125 86.096939 224107.796875 91.054527 23405.466797 91.617439 11025.557617 92.550888 70760.453125 93.070396 68940.210938 95.085968 191482.3125 97.075974 11805.417969 102.091591 33419.910156 105.070084 44269.417969 107.086052 89131.320312 109.077057 12671.530273 109.101532 101678.976562 111.091789 64122.777344 112.075859 74158.765625 119.085777 47313.183594 121.101196 120417.421875 122.846573 25409.923828 123.116859 51508.292969 126.102493 237563.515625 127.086319 44155.316406 128.118134 353058.96875 129.10199 96422.007812 130.086151 282816.6875 133.100998 51789.386719 135.116776 108452.3125 136.086914 27744.90625 137.131836 13525.569336 144.08107 24694.435547 144.112991 1967919.75 145.116943 15236.275391 145.144516 45824.445312 147.116348 60061.414062 149.132126 138221.96875 154.096893 67490.492188 155.081467 36066.972656 156.270813 11360.507812 160.042694 36944.117188 161.04213 11779.03125 161.131973 68626.335938 163.147903 83260.765625 172.095596 9532.051758 172.107697 438762.5625 172.12265 17972.087891 174.091171 36298.570312 175.147598 119211.578125 177.163254 32053.431641 187.148453 17464.386719 189.134491 318788.84375 189.161896 77800.71875 201.163193 11632.246094 203.17897 43197.191406 212.58374 13709.155273 231.077438 14153.257812 254.450195 13993.683594 262.171204 14825.927734 276.721741 12478.277344 285.256714 70643.914062 349.726013 12705.864258 388.355682 56375.03125 413.347656 14959.442383 430.377167 17721.460938 431.362396 52019.226562 432.344727 19449.660156 441.488739 14224.96582 447.404083 140594.484375 449.372681 16928.222656 453.159332 13640.347656 455.379242 19742.984375 473.378967 15200.233398 474.36853 49324.859375 491.248901 29296.728516 491.394531 5101317.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426532 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IKBSLTBHRHGWEV-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426532 SCANS=35 54.599251 80063.109375 55.404819 4658.694824 60.056271 14834.939453 60.265228 5665.876465 67.054916 15371.637695 73.315689 6318.008301 81.070381 35639.476562 83.085983 9113.536133 84.081322 171167.234375 85.064987 22096.580078 86.096909 74096.34375 92.548759 20366.263672 92.555107 16881.007812 93.070442 34843.628906 95.085823 53130.105469 101.483566 6104.474121 105.069832 23327.175781 107.085709 36338.78125 109.101479 31578.292969 110.54966 6326.214844 111.091621 17432.535156 112.075653 22494.482422 114.037163 7872.666504 114.721237 6407.705566 119.085609 12352.902344 121.101341 43280.152344 123.11673 10275.469727 126.102524 56473.429688 127.086327 11540.140625 128.117981 92830.90625 129.101791 20264.039062 130.086334 57689.40625 133.100983 26047.109375 135.11676 37429.367188 137.13179 7890.498047 144.080597 25195.214844 144.1129 504618.25 147.116333 12714.850586 149.132141 50280.3125 154.097321 11700.476562 159.067535 30364.949219 160.042068 9331.304688 161.131989 22014.474609 163.147552 32462.255859 172.107544 89742.046875 172.121078 9682.456055 174.090744 101257.125 174.104065 9311.727539 175.147751 36747.761719 176.361389 6444.439941 177.163391 12112.151367 189.134003 60782.507812 189.163193 23900.640625 203.179382 14379.237305 231.07666 26199.009766 245.090408 10296.283203 259.107086 66170.28125 285.258087 19806.40625 318.122742 22950.675781 348.133972 38963.484375 388.357819 24033.421875 413.351288 14128.341797 431.362762 21492.576172 432.189362 60798.292969 432.343781 13106.052734 436.611053 6783.952148 447.40567 36084.378906 474.37027 13222.600586 491.250427 43117.09375 491.394287 1491456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426533 PEPMASS=498.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19,21-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,21-,22+,23-,24-,25?,29-,30+/m0/s1 INCHIAUX=BQTGMEAFQALKMW-STVSUXLHSA-N PUBMED=progesterone_b2.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426533 SCANS=36 52.92841 4384.435059 67.054672 13117.518555 79.054749 7183.96582 81.070267 34196.472656 83.085663 5940.739746 87.984787 5812.39502 91.054443 11323.671875 92.552429 32686.970703 93.070053 18365.271484 95.085983 29177.421875 105.069817 25776.464844 107.085709 32179.433594 109.101517 26491.929688 117.069946 5207.894531 119.085678 20640.623047 121.039299 12927.802734 121.064537 6319.599609 121.101173 24072.644531 123.11657 10156.453125 131.085434 19830.542969 133.100876 43456.871094 135.043854 8994.97168 135.116516 28498.160156 139.038696 15769.369141 144.080505 13692.65332 145.100281 25719.800781 147.116455 51336.453125 149.132294 15967.560547 150.065964 13206.71582 151.074982 18890.708984 152.070023 40960.722656 152.081635 36153.148438 157.101471 11304.360352 159.117035 42581.828125 161.132294 26693.050781 163.147781 14464.876953 171.11676 6762.927734 173.132034 40038.308594 174.090881 12951.21875 175.147614 31829.066406 177.081238 6276.428711 177.163742 5804.83252 178.077911 88411.820312 178.097397 23722.189453 179.100433 9335.766602 181.048782 27667.517578 185.133682 11741.411133 187.147583 23947.431641 189.163025 8947.25293 195.123566 21926.802734 195.43811 5300.341309 196.125381 7705.388672 198.075653 69453.15625 199.147873 12587.830078 200.155273 6185.134277 201.163498 12492.591797 203.179321 10164.355469 213.163254 25172.066406 215.178268 7649.692383 227.17807 18697.015625 227.321533 6401.65625 283.240997 126969.117188 355.522675 6753.700684 480.336975 42741.730469 498.32132 87787.273438 498.389099 58993.316406 END IONS BEGIN IONS TITLE=CCMSLIB00017426534 PEPMASS=498.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO5/c1-17(31-25(28(35)36)14-18-4-9-26(33)27(34)15-18)22-7-8-23-21-6-5-19-16-20(32)10-12-29(19,2)24(21)11-13-30(22,23)3/h4,9,15,17,19,21-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t17?,19?,21-,22+,23-,24-,25?,29-,30+/m0/s1 INCHIAUX=BQTGMEAFQALKMW-STVSUXLHSA-N PUBMED=progesterone_b2.mzML:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426534 SCANS=37 55.054958 14910.989258 55.36879 23391.259766 59.649261 5199.615723 63.114201 5637.45166 67.05484 38128.789062 69.070297 14831.02832 79.054749 40376.082031 81.07045 142414.46875 83.085793 8949.400391 84.032257 6040.947266 88.743752 5819.895508 91.05468 61698.03125 92.553123 21171.988281 93.07029 107577.96875 95.085899 159322.046875 97.065567 9770.348633 97.101311 19052.042969 103.483337 6039.466797 105.070099 193114.640625 107.049263 18593.167969 107.085701 151726.125 109.101387 127894.539062 111.044022 13684.371094 117.070099 50534.410156 119.085609 169800.9375 121.040123 7612.050781 121.101143 182094.234375 123.080566 11379.913086 123.116783 48856.019531 129.069626 23659.095703 131.085388 140104.78125 133.101013 284176.15625 135.043839 75081.6875 135.116714 94918.90625 137.095795 13248.125977 137.132172 20287.238281 139.028763 9590.108398 139.038773 112578.265625 143.085373 45031.886719 144.080505 20393.363281 144.093231 20555.96875 145.100876 149829.65625 147.116531 281936.0 147.128357 12555.669922 149.095779 18895.009766 149.132248 139475.4375 151.07547 8711.542969 151.111465 30515.802734 151.148331 18231.208984 152.070389 278704.59375 152.081177 13989.00293 157.101074 69440.75 159.103317 12424.757812 159.116547 327035.84375 161.132263 206235.875 161.144989 3682.299561 163.038284 25455.183594 163.110931 7991.450195 163.147858 98772.453125 165.163513 15082.869141 171.116577 48874.1875 172.124161 7409.573242 173.119843 4134.214355 173.132111 248946.265625 174.09108 13119.887695 175.147629 88916.179688 175.161438 9970.78125 177.059219 7029.67334 177.126358 10043.898438 177.16333 25120.132812 178.077881 90687.226562 181.033417 8264.604492 181.049225 193484.34375 185.131927 71768.867188 187.131241 9337.246094 187.147949 182369.375 189.16333 41045.144531 198.075699 523231.96875 198.139389 9907.242188 199.147964 87451.3125 200.155045 45368.976562 201.163452 98499.921875 203.178925 53072.039062 212.154678 9128.660156 213.163132 140330.8125 214.171692 9999.260742 215.17926 42726.550781 227.179077 110816.867188 227.201279 12824.029297 241.194336 19159.011719 255.211014 20492.484375 257.226166 17670.091797 263.688324 7058.192383 283.241364 723317.25 301.251923 39137.65625 480.338898 36018.125 481.382233 7048.17627 497.899811 8420.023438 498.319611 465351.0 498.398804 26447.185547 512.680847 7686.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017426535 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=NFKKGIMXWQLLQY-BVUMEKJISA-N PUBMED=progesterone_b2.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426535 SCANS=38 55.055168 14630.762695 64.842789 7890.860352 67.054787 27940.810547 69.070709 21644.072266 70.293373 8392.941406 79.05481 64218.714844 79.086029 10086.003906 81.070473 207627.890625 81.074944 18688.896484 83.086082 13156.939453 86.096901 153481.265625 91.054573 62126.839844 92.552559 69769.625 93.070374 103762.96875 95.085953 166642.65625 95.091568 15937.650391 97.101677 23767.072266 105.070168 172643.5625 107.085739 150631.125 109.101334 109731.070312 117.07032 45935.703125 119.085609 189738.65625 121.101242 158318.890625 123.116707 48787.46875 129.070389 17749.025391 131.085403 134500.453125 132.065323 33048.367188 132.101837 315217.03125 133.100983 270582.3125 135.116669 115522.960938 137.096054 13953.753906 137.132828 20629.666016 143.085785 30594.650391 144.080856 68940.578125 144.090973 10194.09375 145.100861 142881.703125 147.116577 285288.5625 149.09613 32723.132812 149.132339 163586.4375 151.111923 32042.865234 151.14772 16879.429688 155.409286 10777.039062 157.075974 12995.588867 157.100891 75175.5625 158.108932 18429.734375 159.116592 313841.5625 161.13237 212766.21875 163.112289 19283.226562 163.147751 166162.609375 165.163559 12764.53125 171.116302 48827.476562 173.132187 319081.96875 173.146835 13129.999023 175.147797 118671.984375 177.163712 27917.109375 185.132416 98387.046875 186.140961 15858.262695 187.147888 203398.671875 189.163635 46682.628906 197.131943 12478.732422 198.771072 12894.674805 199.147858 93968.34375 200.155792 54967.792969 201.16394 92102.476562 203.17868 75632.023438 213.16333 168722.3125 214.171341 11493.066406 215.178558 76028.578125 227.178833 202488.671875 228.187668 12618.411133 241.195053 22133.824219 255.212021 19752.865234 257.226807 14672.454102 262.134888 23278.882812 272.119598 26054.515625 283.213837 16381.131836 283.241364 980153.75 290.128265 13960.695312 291.475189 10344.741211 301.252777 46640.503906 401.252869 11356.048828 417.061127 12274.78125 432.221161 34837.421875 432.294098 20928.935547 432.348328 596862.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426536 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=NFKKGIMXWQLLQY-BVUMEKJISA-N PUBMED=progesterone_b2.mzML:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426536 SCANS=39 60.090408 23292.777344 60.721729 27085.748047 65.546631 36781.386719 67.054893 82855.671875 69.070557 31787.111328 71.59314 27555.941406 79.054764 94021.242188 81.066772 30639.326172 81.070541 365145.25 83.086037 80764.46875 85.065376 56607.21875 86.096939 1668952.125 89.370949 27115.152344 91.054848 52508.257812 92.553482 198366.921875 93.070374 203040.6875 94.105873 31076.408203 95.085922 656342.0 97.101357 48551.566406 105.070282 210746.4375 107.085747 398704.84375 109.101418 457348.0 116.106361 29541.59375 117.070152 34332.644531 119.085663 354187.1875 121.101212 496353.34375 123.116837 167307.5 131.085419 184814.03125 132.101761 2773819.75 133.10112 331575.5625 135.116684 626437.375 137.095779 84269.625 137.131958 51958.304688 145.100998 429038.5 147.116608 511357.78125 149.132309 537696.625 151.111664 151199.8125 157.101242 47042.84375 158.676682 41026.710938 159.116577 530140.6875 161.132233 542979.4375 163.147766 497569.75 165.126785 105857.703125 173.132294 548977.5 175.147858 351123.53125 177.126984 63849.132812 177.163376 147164.171875 179.119049 32900.945312 179.143158 52109.800781 185.132217 53906.453125 187.147888 522240.40625 189.163773 179859.171875 190.697433 35825.328125 191.142639 133961.28125 199.148071 105473.617188 201.1633 720168.3125 203.179642 74834.648438 205.158859 105342.1875 213.163254 186976.40625 215.178986 102991.84375 217.195221 86529.585938 219.174301 113377.015625 227.178558 363694.28125 241.194382 128840.9375 243.209732 101976.6875 255.210144 102622.367188 257.225861 179618.328125 283.209259 48824.976562 283.241425 1893639.75 283.273285 52545.65625 301.251953 408800.21875 386.341003 86826.601562 432.346436 8884568.0 465.274994 40408.792969 807.291931 38649.082031 884.657227 41986.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017426537 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-19-10-12-26(4)18(15-19)6-7-20-22-9-8-21(17(3)29)27(22,5)13-11-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=NFKKGIMXWQLLQY-BVUMEKJISA-N PUBMED=progesterone_b2.mzML:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426537 SCANS=40 54.569839 69336.398438 55.055 106380.140625 58.79829 58783.148438 67.054832 284636.90625 69.070396 233244.65625 79.054657 354343.1875 81.070396 1244125.75 83.085953 170663.03125 84.334297 74955.734375 86.096939 1530347.5 91.054703 489559.71875 92.547089 175575.4375 92.553299 474231.0 93.070267 1083824.25 95.085876 1411704.75 97.101372 158268.125 102.939247 76271.398438 105.070152 1358671.625 107.085762 1441727.875 109.101387 1073769.0 117.069679 397208.78125 119.085533 1508298.875 121.101173 1642778.0 121.108467 47026.839844 123.080467 130660.53125 123.116753 507488.59375 124.702553 74485.125 129.069611 156407.328125 131.085297 1220425.0 132.101715 3054175.5 133.100967 2456433.0 135.116623 916868.1875 137.095734 129972.796875 137.132034 237235.8125 143.085648 429288.4375 144.093231 131323.015625 145.100922 1443956.5 147.107605 49694.355469 147.116547 3050472.5 147.128479 138638.609375 149.096161 207931.125 149.132217 1723419.5 151.111603 461465.125 157.100983 697313.1875 159.103134 143867.671875 159.116516 3217546.75 161.132034 2066763.5 161.144791 118350.710938 163.112259 106183.3125 163.147614 1413947.75 165.1259 97193.59375 165.163849 171020.328125 171.115997 421590.5 173.132263 3029347.75 175.112091 88112.304688 175.14769 1143059.5 177.163788 293616.34375 185.132202 708661.625 186.140686 162496.90625 187.147812 1781616.0 189.163376 416605.96875 199.14772 894194.1875 200.155548 323632.25 201.163162 725542.4375 203.17897 495140.9375 213.163284 1863842.75 214.1716 91064.351562 215.179382 496303.0 227.178879 1243834.75 241.194427 229184.125 254.20256 128795.710938 255.210556 173510.5 257.225342 174518.140625 283.241333 9001857.0 290.128204 123194.5625 301.25119 472626.375 339.378754 78479.25 342.567444 88854.328125 432.284912 96091.90625 432.346527 6814809.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426538 PEPMASS=498.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO5/c1-17(32)22-7-8-23-21-6-5-19-16-20(10-12-29(19,2)24(21)11-13-30(22,23)3)31-25(28(35)36)14-18-4-9-26(33)27(34)15-18/h4,9,15,19-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t19?,20?,21-,22+,23-,24-,25?,29-,30+/m0/s1 INCHIAUX=OLBVRHOHKBUSGA-LHUJRWPSSA-N PUBMED=progesterone_b2.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426538 SCANS=41 52.92841 4384.435059 67.054672 13117.518555 79.054749 7183.96582 81.070267 34196.472656 83.085663 5940.739746 87.984787 5812.39502 91.054443 11323.671875 92.552429 32686.970703 93.070053 18365.271484 95.085983 29177.421875 105.069817 25776.464844 107.085709 32179.433594 109.101517 26491.929688 117.069946 5207.894531 119.085678 20640.623047 121.039299 12927.802734 121.064537 6319.599609 121.101173 24072.644531 123.11657 10156.453125 131.085434 19830.542969 133.100876 43456.871094 135.043854 8994.97168 135.116516 28498.160156 139.038696 15769.369141 144.080505 13692.65332 145.100281 25719.800781 147.116455 51336.453125 149.132294 15967.560547 150.065964 13206.71582 151.074982 18890.708984 152.070023 40960.722656 152.081635 36153.148438 157.101471 11304.360352 159.117035 42581.828125 161.132294 26693.050781 163.147781 14464.876953 171.11676 6762.927734 173.132034 40038.308594 174.090881 12951.21875 175.147614 31829.066406 177.081238 6276.428711 177.163742 5804.83252 178.077911 88411.820312 178.097397 23722.189453 179.100433 9335.766602 181.048782 27667.517578 185.133682 11741.411133 187.147583 23947.431641 189.163025 8947.25293 195.123566 21926.802734 195.43811 5300.341309 196.125381 7705.388672 198.075653 69453.15625 199.147873 12587.830078 200.155273 6185.134277 201.163498 12492.591797 203.179321 10164.355469 213.163254 25172.066406 215.178268 7649.692383 227.17807 18697.015625 227.321533 6401.65625 283.240997 126969.117188 355.522675 6753.700684 480.336975 42741.730469 498.32132 87787.273438 498.389099 58993.316406 END IONS BEGIN IONS TITLE=CCMSLIB00017426539 PEPMASS=498.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO5/c1-17(32)22-7-8-23-21-6-5-19-16-20(10-12-29(19,2)24(21)11-13-30(22,23)3)31-25(28(35)36)14-18-4-9-26(33)27(34)15-18/h4,9,15,19-25,31,33-34H,5-8,10-14,16H2,1-3H3,(H,35,36)/t19?,20?,21-,22+,23-,24-,25?,29-,30+/m0/s1 INCHIAUX=OLBVRHOHKBUSGA-LHUJRWPSSA-N PUBMED=progesterone_b2.mzML:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426539 SCANS=42 55.054958 14910.989258 55.36879 23391.259766 59.649261 5199.615723 63.114201 5637.45166 67.05484 38128.789062 69.070297 14831.02832 79.054749 40376.082031 81.07045 142414.46875 83.085793 8949.400391 84.032257 6040.947266 88.743752 5819.895508 91.05468 61698.03125 92.553123 21171.988281 93.07029 107577.96875 95.085899 159322.046875 97.065567 9770.348633 97.101311 19052.042969 103.483337 6039.466797 105.070099 193114.640625 107.049263 18593.167969 107.085701 151726.125 109.101387 127894.539062 111.044022 13684.371094 117.070099 50534.410156 119.085609 169800.9375 121.040123 7612.050781 121.101143 182094.234375 123.080566 11379.913086 123.116783 48856.019531 129.069626 23659.095703 131.085388 140104.78125 133.101013 284176.15625 135.043839 75081.6875 135.116714 94918.90625 137.095795 13248.125977 137.132172 20287.238281 139.028763 9590.108398 139.038773 112578.265625 143.085373 45031.886719 144.080505 20393.363281 144.093231 20555.96875 145.100876 149829.65625 147.116531 281936.0 147.128357 12555.669922 149.095779 18895.009766 149.132248 139475.4375 151.07547 8711.542969 151.111465 30515.802734 151.148331 18231.208984 152.070389 278704.59375 152.081177 13989.00293 157.101074 69440.75 159.103317 12424.757812 159.116547 327035.84375 161.132263 206235.875 161.144989 3682.299561 163.038284 25455.183594 163.110931 7991.450195 163.147858 98772.453125 165.163513 15082.869141 171.116577 48874.1875 172.124161 7409.573242 173.119843 4134.214355 173.132111 248946.265625 174.09108 13119.887695 175.147629 88916.179688 175.161438 9970.78125 177.059219 7029.67334 177.126358 10043.898438 177.16333 25120.132812 178.077881 90687.226562 181.033417 8264.604492 181.049225 193484.34375 185.131927 71768.867188 187.131241 9337.246094 187.147949 182369.375 189.16333 41045.144531 198.075699 523231.96875 198.139389 9907.242188 199.147964 87451.3125 200.155045 45368.976562 201.163452 98499.921875 203.178925 53072.039062 212.154678 9128.660156 213.163132 140330.8125 214.171692 9999.260742 215.17926 42726.550781 227.179077 110816.867188 227.201279 12824.029297 241.194336 19159.011719 255.211014 20492.484375 257.226166 17670.091797 263.688324 7058.192383 283.241364 723317.25 301.251923 39137.65625 480.338898 36018.125 481.382233 7048.17627 497.899811 8420.023438 498.319611 465351.0 498.398804 26447.185547 512.680847 7686.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017426540 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=FLPGNUGMFRESKW-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426540 SCANS=43 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426541 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=FLPGNUGMFRESKW-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426541 SCANS=44 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426542 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=FLPGNUGMFRESKW-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426542 SCANS=45 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426543 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H48N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=FLPGNUGMFRESKW-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426543 SCANS=46 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426544 PEPMASS=491.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)[C@H]3CC[C@H]4[C@@H]5CCC6CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)c2c1 INCHI=InChI=1S/C32H46N2O2/c1-20(33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30)27-8-9-28-25-7-5-22-17-23(35)11-14-31(22,2)29(25)12-15-32(27,28)3/h6,10,18-20,22,25,27-29,33-34H,5,7-9,11-17H2,1-4H3/t20?,22?,25-,27+,28-,29-,31-,32+/m0/s1 INCHIAUX=MUYHSMMYSLZHBL-GHLFVDTQSA-N PUBMED=progesterone_b2.mzML:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426544 SCANS=47 54.5956 6826.939453 68.435898 5607.339355 69.0812 4601.077148 81.070549 11467.273438 91.054657 5766.870117 92.553322 22203.09375 93.070229 5308.696289 105.069992 10995.165039 107.085739 9115.103516 113.206253 4966.135742 117.069946 7171.335938 119.086067 5435.290039 121.101418 12311.709961 130.065674 7434.848633 131.085983 6506.405273 133.101242 12791.25293 143.073196 8935.742188 144.080582 104871.351562 144.091141 9851.69043 144.112732 13169.089844 145.100876 7227.380859 147.116882 6432.255371 149.132492 6478.803711 151.075836 17813.855469 159.068008 23145.355469 159.11705 9748.269531 161.132462 12438.776367 163.148407 8443.351562 173.131973 11708.486328 174.091064 269507.375 175.14682 7522.776367 191.116959 8006.904297 201.163574 5712.307129 244.199249 5309.600098 247.519348 6400.261719 264.451172 5399.277832 283.241913 38696.480469 330.277405 27226.902344 459.337585 11267.202148 473.350983 34106.175781 491.358948 113970.171875 END IONS BEGIN IONS TITLE=CCMSLIB00017426545 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=RKOYRNIENHINPY-LHHUPAFNSA-N PUBMED=progesterone_b2.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426545 SCANS=48 52.02029 7046.516113 52.192581 5566.868652 55.05505 21003.578125 67.055038 52482.585938 69.07045 27755.953125 79.05481 81843.75 81.07045 185357.9375 83.085999 21749.957031 91.054649 116130.289062 92.551689 42495.824219 93.070297 192183.046875 95.049393 12514.415039 95.08593 203741.8125 97.0644 7864.985352 97.101479 27976.244141 99.202423 7031.794922 103.054626 22870.017578 105.063103 13987.392578 105.070107 237155.6875 106.065376 20533.214844 107.085709 228432.9375 109.0942 13048.217773 109.101372 182944.328125 109.108841 7597.602051 109.582321 11637.428711 114.037376 13420.327148 117.070107 62025.992188 119.085587 210236.15625 121.064812 1315887.25 121.101151 213343.390625 123.080139 9063.730469 123.116676 80500.679688 129.069855 22855.714844 131.085342 186378.875 133.092758 5896.155762 133.100983 342124.9375 135.116669 116986.859375 137.095901 21695.753906 137.132217 26442.876953 138.091095 401653.59375 143.085236 52923.722656 144.081009 12531.693359 144.093033 18880.052734 145.100922 217625.703125 147.107315 6755.030273 147.116516 397933.4375 147.128479 14809.183594 149.096146 34867.195312 149.132217 184685.984375 151.111755 40563.007812 151.147873 14120.324219 157.100998 96610.804688 158.109161 12324.209961 159.116562 421752.1875 160.042831 37274.859375 160.856598 5931.018066 161.132263 257296.84375 163.111237 11198.353516 163.147781 150188.421875 165.1633 7663.043945 171.116302 58185.894531 172.124191 9248.905273 173.132126 332334.71875 174.091141 28472.949219 175.112518 7859.07373 175.147766 120316.492188 176.763687 6637.984863 177.126938 13415.476562 177.163116 32029.957031 183.11673 7906.976074 184.125061 6470.895508 185.132065 113493.5625 186.139877 13545.217773 187.147873 227831.53125 187.164215 12479.011719 189.163437 54843.320312 189.49054 6053.039062 191.178757 9446.833008 199.147812 108956.460938 200.156158 67434.234375 201.163452 95095.265625 203.179306 68016.570312 213.163177 166034.71875 214.171127 15450.250977 215.178894 53535.902344 219.416351 6916.567383 227.178986 171218.328125 228.186584 12482.625977 241.194672 34210.855469 254.202438 14863.040039 255.210175 17075.570312 257.225647 17294.841797 265.133118 27018.140625 283.241302 637407.25 301.252014 23464.484375 332.431335 6390.40918 438.211884 25846.466797 438.230164 14034.061523 438.335602 2544994.25 438.459045 16644.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017426546 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=RKOYRNIENHINPY-LHHUPAFNSA-N PUBMED=progesterone_b2.mzML:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426546 SCANS=49 67.054832 26737.976562 69.273849 10447.783203 75.732162 11436.547852 79.054787 65330.101562 81.065514 19457.611328 81.070427 729072.625 81.075371 23139.033203 83.085716 13841.007812 91.054672 57898.441406 92.550636 85598.898438 93.070229 132929.234375 95.049248 17606.880859 95.085861 128431.25 97.101471 30632.947266 103.05439 19373.333984 105.07016 111128.4375 107.085808 118756.460938 109.101463 88207.453125 119.085388 89555.78125 121.039909 14307.915039 121.064819 722726.25 121.073624 25324.871094 121.101196 93547.640625 123.116951 47385.214844 131.085403 48423.289062 133.101028 117706.070312 135.116592 97062.804688 136.056305 27311.435547 138.066849 12987.974609 138.090988 226590.8125 145.101059 98694.664062 147.116608 132889.359375 149.132401 115643.257812 159.116455 121645.445312 161.132111 133394.0 163.147858 41138.738281 169.769928 13341.058594 171.116394 14382.493164 173.132019 124944.554688 175.147903 120844.882812 177.164124 17609.638672 185.13179 24544.730469 187.147827 169926.90625 189.163849 99679.882812 192.793671 14003.275391 199.148026 33925.675781 201.163773 108855.164062 203.179214 34927.921875 213.164062 48802.160156 215.178329 57930.902344 217.195282 26910.275391 220.19545 12782.251953 227.178696 82668.085938 255.210251 17857.386719 257.226471 39029.859375 281.628021 12196.741211 283.218201 22172.769531 283.241302 1162644.375 301.251556 82980.179688 311.958435 14434.546875 353.603973 13410.726562 438.335938 684595.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426547 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(30-17-14-20-4-7-22(31)8-5-20)25-10-11-26-24-9-6-21-18-23(32)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,19,21,24-27,30-31H,6,9-18H2,1-3H3/t19?,21?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=RKOYRNIENHINPY-LHHUPAFNSA-N PUBMED=progesterone_b2.mzML:scan:4395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426547 SCANS=50 51.470051 3698.454102 54.109989 4385.584961 56.666931 4158.42627 57.070572 4483.533203 67.054626 5269.199707 70.852654 4753.147461 81.070557 26927.994141 83.085808 6033.086426 88.09333 5159.88916 91.054398 8544.443359 92.548866 15410.176758 92.555107 12342.274414 93.070297 12005.604492 95.086197 24873.826172 96.089119 7604.593262 102.931824 5445.524902 105.070007 35132.378906 106.07341 15085.073242 107.085892 29129.894531 108.088966 10407.894531 109.101311 14628.44043 110.06015 36170.210938 111.063477 10444.59082 117.069763 15118.569336 119.08532 18912.419922 120.088623 9594.037109 121.039413 11142.841797 121.10067 11408.667969 123.116791 14553.662109 131.085251 22765.712891 132.088715 13602.758789 133.100815 40578.011719 134.10408 23085.314453 135.116257 21062.039062 136.119705 7444.196777 137.095856 7250.162109 138.065979 11513.852539 139.069321 5674.964355 143.085571 9119.246094 145.100845 29949.966797 146.104126 16221.832031 147.116623 45252.410156 148.119629 29106.888672 149.132858 5800.272461 157.10112 11659.919922 158.10434 6612.85498 159.116714 30237.474609 160.119919 22655.863281 161.132217 21927.708984 162.135559 12354.00293 163.147446 11607.123047 171.117264 7076.347656 173.132187 15134.707031 174.135406 17462.462891 175.148148 6385.525879 176.150711 6123.060547 178.56575 7794.130859 185.131622 7241.762207 186.135529 7222.877441 187.14769 17194.226562 187.283035 5209.707031 188.150513 14989.867188 189.16304 6733.740234 199.147522 7306.259277 200.152145 14869.282227 201.161835 14973.136719 202.166458 7142.308105 213.163101 15963.243164 214.167114 23690.412109 215.179001 12041.014648 216.182098 12911.056641 227.178848 7745.449219 228.130829 5407.044434 228.18187 16630.623047 255.208069 8435.629883 256.212616 6224.264648 271.242004 5851.458008 272.245911 13753.694336 281.519745 5703.70166 284.244263 5734.96582 297.256683 25919.796875 298.26001 76183.382812 306.114929 5506.744141 360.972992 5764.697266 380.011139 5993.785156 439.343109 302473.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017426548 PEPMASS=424.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22-27,30-31H,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=AFWFRPRMZGFFGS-MFAPMMRZSA-N PUBMED=progesterone_b2.mzML:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426548 SCANS=51 54.569889 240149.09375 55.05492 741922.5625 59.70694 327100.84375 67.054939 2558968.5 69.07045 474077.1875 79.054993 1795744.25 79.058907 349275.84375 81.070442 8009845.5 83.086021 2534962.0 89.330811 312835.71875 89.48394 312985.75 90.24044 284781.125 91.054573 883687.0625 92.548622 824494.125 92.554573 785538.4375 93.070221 4011731.75 95.049683 322823.34375 95.079727 312717.8125 95.085907 11271095.0 97.101486 1035204.1875 99.435959 278834.96875 103.054031 405590.375 105.044456 268000.8125 105.070129 35145120.0 105.07592 332502.65625 106.08725 366475.15625 107.079041 608190.375 107.085709 7316900.0 109.101433 6999262.5 119.08564 3104170.5 120.080566 506091.0625 121.101257 7789237.0 122.096451 19347452.0 122.103447 352593.03125 123.116997 3752228.5 124.074928 702701.5625 131.085754 538200.3125 133.101013 3823273.5 135.116669 7559353.5 135.856171 302279.71875 137.132599 1526707.25 145.100494 774059.6875 147.116455 4177676.5 149.132294 12434817.0 149.144241 568603.0625 151.148346 425624.15625 156.99025 344991.9375 159.116577 730321.5625 161.132294 6720383.5 163.147827 6549843.0 173.132507 1088826.125 175.147858 9280970.0 177.163239 3155990.5 187.147476 662083.1875 187.23764 334387.0 189.163513 6685445.0 201.163132 904090.3125 203.179092 4401110.0 215.179047 1446747.375 217.194183 952638.9375 229.195129 1354772.75 238.341736 344618.0625 243.210617 726807.375 259.241882 1003293.9375 285.256561 6378572.0 331.858246 367503.71875 424.356354 117241288.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426549 PEPMASS=424.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO/c1-20(30-18-15-21-7-5-4-6-8-21)25-11-12-26-24-10-9-22-19-23(31)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,20,22-27,30-31H,9-19H2,1-3H3/t20?,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=AFWFRPRMZGFFGS-MFAPMMRZSA-N PUBMED=progesterone_b2.mzML:scan:2692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426549 SCANS=52 55.537201 338606.9375 64.556099 346261.4375 67.054817 1803753.25 69.070473 707578.5 79.054787 2054090.5 81.070427 6945412.5 83.085983 1530756.625 90.878479 395980.71875 92.548317 803824.875 92.554352 1434063.75 93.070236 3909884.75 95.08593 9304475.0 97.101692 1088366.0 105.059776 498113.625 105.070129 26017608.0 105.075668 309725.5625 107.085693 5489070.0 109.101402 6010886.0 112.953087 396468.0 119.085716 2397187.5 121.093109 633443.125 121.101227 6993895.5 122.096443 15550842.0 123.116821 4705933.5 133.100784 2859215.0 135.116592 6952224.0 137.132294 1172255.125 147.116669 3069287.75 149.132416 9963755.0 154.458145 403880.46875 159.11676 678364.8125 161.132309 4864868.5 163.147964 5039754.5 170.081635 476959.59375 173.134186 458973.96875 175.147797 6946055.5 177.163864 1805763.75 183.843964 436452.59375 186.394348 425642.78125 189.163666 5238643.0 203.178909 3385068.5 215.178741 1342583.25 217.194138 541048.75 229.194885 840608.5 243.210007 791630.25 259.242249 972665.125 285.257141 5084392.5 341.11261 492852.21875 386.112152 470338.71875 424.356354 119391648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426550 PEPMASS=412.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=MYCOUTRMKWRCDW-TWRDUEKXSA-N PUBMED=progesterone_b2.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426550 SCANS=53 55.055012 70332.796875 60.953579 69373.9375 61.849258 73456.3125 64.903252 64397.265625 66.463676 67842.414062 67.054909 185069.953125 68.050247 80095.023438 69.07058 86332.414062 73.542503 72376.554688 79.054779 211680.109375 80.05806 75765.898438 81.070412 2133388.0 82.073807 578438.9375 83.060944 979253.125 83.086143 134224.5625 84.064087 148451.828125 91.054512 126000.28125 92.547157 158189.75 92.553482 440303.21875 93.07032 546780.875 94.073433 146620.4375 95.06076 4842268.0 95.065773 63575.507812 95.086014 678905.25 96.058228 105965.429688 96.064056 1006734.25 96.08905 203119.75 96.823708 67469.164062 102.671837 73006.359375 103.331917 74590.53125 105.070297 444771.65625 106.073219 274788.0625 107.085747 527424.9375 108.08905 264630.15625 109.101242 360542.65625 110.104446 197604.59375 112.08709 8395365.0 113.083893 260356.109375 113.090477 1886058.125 116.561867 80056.929688 119.085617 429413.40625 120.088943 227611.609375 121.10112 471227.75 122.104561 234721.84375 123.116913 90386.132812 124.120377 137853.609375 131.085251 254123.625 132.088577 128791.484375 133.101151 533691.1875 134.104324 318556.8125 135.11618 448601.03125 136.119995 155437.859375 140.327972 75355.742188 145.100845 337900.03125 146.104065 282949.09375 147.116486 463997.21875 148.120117 357743.59375 149.132065 292230.15625 150.135422 194643.09375 157.100677 83805.304688 159.116058 486116.3125 160.119965 314682.46875 161.107056 135122.328125 161.132233 498088.78125 162.135605 345087.875 163.147827 181905.015625 164.151382 195674.25 172.057175 74721.5625 173.132523 381322.09375 174.135529 452233.09375 175.147949 290251.46875 176.151535 148935.71875 187.147949 363415.71875 188.151657 346511.96875 189.163544 189825.953125 190.166534 252148.421875 199.147629 105763.515625 200.153427 219202.03125 201.162781 225246.75 202.166534 303751.78125 204.181915 112722.085938 214.167175 161619.875 216.182968 209500.65625 218.198181 138753.265625 223.564819 83332.5 227.179596 204877.8125 228.182953 343670.78125 242.197998 132038.3125 249.21463 84014.484375 283.241821 835843.25 284.24469 2895165.0 302.254547 250460.703125 331.281982 400918.34375 395.323151 360836.09375 413.334534 21756154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426551 PEPMASS=412.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=MYCOUTRMKWRCDW-TWRDUEKXSA-N PUBMED=progesterone_b2.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426551 SCANS=54 59.038391 3928.343994 59.070511 4802.496582 60.09444 4552.46875 64.103012 4655.430664 67.054901 5866.04541 72.977898 4573.303711 76.148216 4569.32666 79.054764 9759.007812 81.070457 69402.804688 83.06086 15192.415039 91.054604 8356.379883 92.549889 28343.044922 93.070267 21600.675781 95.060753 135637.59375 95.066757 8577.228516 95.08577 23790.751953 105.070358 33926.042969 107.085564 21827.666016 109.10128 26823.787109 112.087097 344580.21875 112.093437 4937.774902 119.085426 15228.859375 121.101173 28615.035156 123.116898 6400.916992 123.232857 4675.820312 131.085251 17098.052734 133.101028 22174.980469 135.116409 13390.548828 145.101074 14390.967773 147.116638 17423.986328 149.132095 7844.189941 151.075241 9746.310547 157.100861 7770.830566 159.116501 24204.152344 159.549774 5490.457031 161.132263 19132.162109 163.148514 8399.443359 171.116409 9642.494141 173.132706 12899.546875 174.090881 12225.305664 175.147705 13452.133789 185.131866 10064.674805 186.113342 5864.060059 187.148254 24413.513672 189.164307 5944.934082 199.148178 7468.149902 201.163971 12563.574219 203.178925 15691.337891 213.16333 9554.925781 215.179321 33882.328125 217.194229 14984.245117 219.022903 5338.688477 227.179245 22338.382812 266.959351 5525.052246 279.603394 6613.255371 283.242676 31751.777344 383.979889 5538.133789 386.0755 6033.210938 412.188049 11149.602539 412.331268 1309853.875 412.845276 5745.929199 439.444855 5414.068359 459.491241 5765.460938 719.113892 5973.710938 END IONS BEGIN IONS TITLE=CCMSLIB00017426552 PEPMASS=412.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=MYCOUTRMKWRCDW-TWRDUEKXSA-N PUBMED=progesterone_b2.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426552 SCANS=55 58.112999 109227.484375 59.300049 109442.3125 67.054977 260107.765625 68.788254 110470.921875 69.070663 169535.296875 70.508926 111992.007812 71.049942 111442.382812 74.404671 103745.625 79.054626 181270.09375 81.070389 1309999.0 83.060913 4364446.5 83.085983 331772.15625 85.065193 234091.703125 91.054466 227667.75 92.550728 727523.9375 93.070236 791870.625 95.060768 12727351.0 95.08596 2032147.5 103.081261 251110.5625 105.070183 523901.4375 107.085861 1218528.0 109.101463 1401777.125 110.071739 165439.484375 112.08709 20325120.0 114.231033 117245.484375 119.08551 741860.9375 121.101112 1382800.25 123.117149 315938.4375 131.085419 497310.75 133.100983 1046336.125 135.116669 1418686.625 137.095718 341304.625 143.085449 156490.6875 145.101135 868613.3125 147.116531 1345834.0 149.132248 1363941.875 151.111435 441709.84375 157.10083 150895.6875 159.116302 963908.0625 161.132095 1432146.875 163.147537 1135211.125 165.128632 149559.75 171.11647 334866.53125 173.13179 1203056.125 175.148041 783881.8125 177.164261 277066.9375 185.133347 151680.53125 187.148102 573174.9375 189.163528 345980.3125 191.142822 214933.109375 199.147354 274363.84375 201.163498 1197770.0 213.163513 335296.1875 215.178558 261303.046875 217.194519 161704.53125 227.178543 650106.8125 231.211853 160712.296875 241.195328 154322.765625 243.21138 139779.75 257.225739 253930.34375 283.241486 2160635.25 301.252319 406369.8125 312.146667 153132.296875 330.277985 1808786.375 410.31665 279949.9375 412.217529 735724.0625 412.33136 112035120.0 412.419922 453726.625 412.446533 711153.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426553 PEPMASS=412.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41N3O/c1-17(28-13-10-19-15-27-16-29-19)22-6-7-23-21-5-4-18-14-20(30)8-11-25(18,2)24(21)9-12-26(22,23)3/h15-18,21-24,28H,4-14H2,1-3H3,(H,27,29)/t17?,18?,21-,22+,23-,24-,25-,26+/m0/s1 INCHIAUX=MYCOUTRMKWRCDW-TWRDUEKXSA-N PUBMED=progesterone_b2.mzML:scan:5288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426553 SCANS=56 62.133942 3502.565674 64.591957 3792.344482 80.335793 4437.898926 81.070061 9347.900391 83.857803 4580.490234 92.549622 13889.987305 92.555511 9333.849609 93.161057 5012.23291 95.060783 33343.699219 95.085533 6185.664062 107.085564 5727.166504 109.101021 5355.427246 110.06012 16567.675781 112.087067 58240.582031 121.101311 5869.01709 123.110947 4747.489746 131.085205 4768.007324 133.100861 8012.707031 145.101257 5919.569336 147.116486 5411.95752 149.133072 5019.005859 161.132156 10962.96875 173.132248 6540.892578 175.14801 4728.476074 201.162888 4755.6875 215.178925 5350.567871 237.110229 5668.938477 283.241669 17676.238281 381.667328 5181.693359 412.330658 258210.703125 718.044006 7511.004883 END IONS BEGIN IONS TITLE=CCMSLIB00017426554 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H47NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=MLXKKLXNSZLKQP-VPOLNIDFSA-N PUBMED=progesterone_b2.mzML:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426554 SCANS=57 50.071289 42214.792969 52.523232 36974.492188 59.110371 39884.167969 67.054832 200720.484375 69.070236 60305.828125 71.049461 44332.285156 72.818314 49820.773438 75.762718 39826.023438 79.054764 168899.625 81.070412 937880.5625 81.761101 45210.449219 83.085953 217968.3125 86.091713 74092.296875 86.096909 1421736.25 91.054779 96272.367188 92.552383 395783.96875 93.070213 390357.28125 95.085876 1084901.125 97.101662 125455.148438 105.070168 306446.9375 106.948631 42416.242188 107.085739 763666.9375 109.10125 648894.0 119.085587 376363.0 121.039062 54270.609375 121.10125 815657.875 123.116867 438120.0 131.085052 55082.03125 132.101746 2346959.0 132.11174 112270.664062 133.101074 356761.375 135.116714 971777.375 137.132233 207315.796875 147.11644 542666.875 149.132385 1409477.125 151.147369 66060.351562 157.010803 52550.066406 159.116165 94990.109375 161.132263 581116.25 163.147736 781742.25 163.160263 87256.273438 164.082031 61237.574219 173.133026 106299.328125 175.147766 1054329.375 177.163681 353567.0 187.147629 98923.570312 189.163391 769120.25 201.163925 119420.734375 203.179077 579048.4375 215.179047 141305.640625 217.194778 100778.53125 229.194885 133242.140625 259.242096 249390.640625 279.209991 51593.027344 283.586823 52566.71875 285.25705 1403640.375 299.234863 51108.15625 352.889832 54658.8125 388.358276 71646.546875 434.362152 7073866.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426555 PEPMASS=428.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=VMTGUHVTWKWBJC-RUDQLBQFSA-N PUBMED=progesterone_b2.mzML:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426555 SCANS=58 59.451309 5378.658691 65.752449 6197.835938 67.054939 9784.81543 77.433449 5277.940918 79.054863 7565.527344 80.815109 5329.308594 81.066803 5742.900879 81.070473 64470.242188 81.992554 5376.609375 83.013611 5525.008301 83.060913 68831.945312 83.086113 13246.271484 84.265121 5235.628906 87.578667 5063.454102 91.054581 10056.740234 92.551712 24208.1875 93.070534 31307.675781 95.06076 344169.4375 95.069633 6521.110352 95.08596 51975.398438 95.283272 6199.313965 105.069901 26872.439453 106.666054 5108.828613 107.085793 45775.292969 108.011383 10982.914062 109.101547 46744.375 110.059914 17124.205078 110.071083 9147.418945 111.135674 5334.812988 112.087097 547332.625 116.981018 5108.004883 118.049217 5546.121094 119.085564 23285.902344 121.10128 52474.433594 122.060127 49605.425781 123.117241 27323.509766 126.02198 253743.5625 128.081711 6560.868164 133.101288 30989.982422 135.11676 60282.648438 137.132385 8364.142578 144.068848 6839.523926 144.080597 266164.625 144.092087 10452.637695 145.100922 8595.572266 147.116821 32791.945312 149.132248 86444.9375 159.116928 13803.067383 161.131927 50290.660156 163.147766 42355.871094 163.159607 6554.358887 173.132828 6705.06543 174.091095 18972.884766 175.148041 76855.8125 177.163483 21920.59375 187.148056 13578.669922 189.163605 54911.265625 193.56842 5647.166992 201.163116 8841.584961 203.178741 29791.009766 208.075684 8123.328125 215.179733 15078.183594 217.193802 5874.044434 229.195282 8856.113281 283.24118 48901.046875 285.112762 102770.867188 285.256622 90286.953125 301.252655 15747.138672 346.271729 6079.447754 346.309479 39826.53125 348.288666 19724.394531 396.338684 7622.084961 410.307007 40167.011719 426.347412 8294.923828 428.187164 7560.109375 428.19986 4048.932129 428.237274 12012.484375 428.277771 285999.09375 428.362762 3001744.75 433.677582 6822.999512 583.129028 6660.512207 615.421631 6086.347168 END IONS BEGIN IONS TITLE=CCMSLIB00017426556 PEPMASS=445.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=VMTGUHVTWKWBJC-RUDQLBQFSA-N PUBMED=progesterone_b2.mzML:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426556 SCANS=59 52.440022 4149.587402 59.175411 4338.605469 61.851711 5426.272461 65.569473 4367.224609 67.054893 9314.40625 69.079643 4477.374512 69.912247 4940.24707 71.027328 4514.359863 78.888779 4349.913574 79.054657 5521.69873 79.842339 4297.983887 80.050003 28083.597656 81.070503 49247.773438 82.073624 5631.116211 83.086037 16434.164062 91.054672 5401.265625 92.550087 32480.574219 93.070236 24256.029297 95.081177 5371.77002 95.085999 55282.660156 96.089989 11765.569336 97.101387 6483.33252 105.070061 14599.541016 107.085747 29746.875 108.01133 10513.797852 108.044678 63507.46875 109.047531 14435.092773 109.101593 39125.921875 119.085381 22219.117188 121.101227 50678.375 123.116676 24337.255859 125.070961 133050.078125 126.021797 161698.546875 126.074463 31141.267578 133.100693 26679.814453 135.116852 47316.46875 137.132172 10474.508789 142.017075 6861.709473 144.080643 30486.330078 147.11676 39429.964844 149.132401 95483.625 161.13208 41479.855469 163.147751 43387.886719 174.09082 26812.015625 175.095337 6724.577148 175.147888 78229.359375 177.163422 22368.912109 182.951096 5054.955566 187.149841 6247.526855 189.163376 74263.75 201.162994 7824.090332 203.178452 30805.767578 215.17984 16163.928711 229.194504 13865.142578 261.582794 6066.627441 285.256897 98616.820312 286.260132 18230.662109 410.271301 564217.0625 427.292542 7416.304199 427.357361 5712.177246 428.223145 8023.519043 428.28183 154381.875 428.326782 3637.866943 445.357483 20220.787109 END IONS BEGIN IONS TITLE=CCMSLIB00017426557 PEPMASS=445.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-25H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=VMTGUHVTWKWBJC-RUDQLBQFSA-N PUBMED=progesterone_b2.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426557 SCANS=60 51.140751 4568.999512 51.69445 4649.326172 55.13134 3949.44165 67.054947 8261.395508 74.517769 5422.367676 74.838676 4137.381348 79.054733 8184.583008 80.049973 24046.201172 81.053757 5259.741699 81.070351 40278.796875 82.120972 5072.378906 83.086098 10415.399414 92.548866 11752.600586 92.554909 7617.002441 93.070282 9109.936523 95.085854 54568.292969 98.202637 4581.400391 100.316467 5381.449219 105.070061 20828.730469 105.73616 4685.285156 107.08577 30088.722656 108.011429 12649.227539 108.044502 54481.128906 109.047974 18255.472656 109.101387 31779.484375 110.060577 6209.240234 119.085693 15359.772461 121.10125 37236.390625 123.11692 24536.15625 125.070923 102187.875 126.021873 200147.6875 126.074387 29967.318359 133.100891 19736.369141 135.116516 53292.871094 136.554901 5551.217285 137.132233 7989.858398 144.080399 25203.347656 146.906876 5541.016602 147.116562 27829.546875 149.132446 76099.070312 161.132446 31457.787109 163.147446 31829.904297 174.090469 8022.314453 175.147751 61195.65625 177.163345 12476.609375 189.163589 52249.203125 201.16304 5239.85791 203.178894 29729.947266 215.179688 10997.511719 229.195038 9223.176758 243.210678 6464.249512 245.061371 6044.308105 259.24173 6669.029297 269.644989 5831.464844 285.257446 84565.171875 286.259918 9056.761719 299.912842 5404.506348 302.128448 23613.914062 408.909302 7057.778809 410.27179 91625.609375 428.281952 421007.5625 428.342865 7241.395508 445.203644 22604.486328 445.302094 6606.831543 445.358765 20841.246094 END IONS BEGIN IONS TITLE=CCMSLIB00017426558 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=XTYOEOCTEOKFGM-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426558 SCANS=61 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426559 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=XTYOEOCTEOKFGM-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426559 SCANS=62 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426560 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=XTYOEOCTEOKFGM-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426560 SCANS=63 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426561 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=XTYOEOCTEOKFGM-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426561 SCANS=64 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426562 PEPMASS=491.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=LBAIVCYNFUEOIO-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426562 SCANS=65 70.479736 5325.259766 79.054848 7277.772461 81.070267 25467.197266 81.074387 5035.23877 84.081306 142397.515625 85.065147 12367.418945 86.096764 37454.773438 87.026413 6555.992676 91.054497 9575.521484 92.552139 23380.492188 93.070183 20247.236328 95.085861 31818.089844 102.788307 5156.964844 103.727287 6445.868652 105.070068 10599.374023 106.065407 73753.648438 107.069023 9717.475586 107.08567 17740.576172 107.431671 4967.622559 109.101768 27642.421875 111.091881 9465.461914 112.075729 15876.727539 114.037277 34935.0 118.065651 8362.201172 119.085518 12665.637695 121.101357 23963.605469 123.116852 12370.40332 126.102539 49707.515625 127.086761 9464.855469 128.11821 78232.210938 129.102127 24266.996094 130.085938 45600.726562 133.101181 14348.84082 135.116882 26380.818359 144.081528 9243.748047 144.112915 466436.875 146.060181 11189.553711 147.116226 13884.154297 149.107681 11209.90332 149.132294 33467.726562 154.097198 22131.789062 160.042297 98207.484375 160.076263 6460.784668 161.045807 16682.207031 161.132217 19106.544922 163.087601 6715.560547 163.147751 21552.589844 172.107559 83438.34375 173.070831 16706.578125 174.056625 5891.92041 175.147324 41246.253906 176.117035 10248.857422 177.163437 8958.082031 189.134598 35022.648438 189.163452 14191.483398 189.990906 5775.531738 194.129318 12442.953125 201.065277 15031.007812 203.179535 16830.4375 215.178986 6328.95752 217.259506 5559.562988 256.024017 6787.44873 259.071228 6748.901855 269.782257 5764.624512 279.115082 9377.286133 282.163605 8931.448242 285.25705 31710.697266 289.525177 6301.083984 307.111633 6531.153809 333.08847 16871.347656 334.094299 9180.258789 348.135345 6913.91748 388.356781 41108.03125 430.378143 8861.166016 431.362396 28284.546875 432.346893 16140.991211 447.403564 42753.710938 449.369263 7773.639648 462.908386 6990.956543 474.367554 20695.216797 491.242035 18992.732422 491.394348 1963678.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426563 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=LBAIVCYNFUEOIO-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426563 SCANS=66 54.596409 24593.474609 54.599281 268363.0625 55.054989 12429.138672 60.056332 33247.675781 60.64814 10679.507812 67.054848 38119.464844 69.070503 22545.746094 71.687393 11317.708008 79.054482 32034.589844 79.059113 10347.444336 81.070412 103970.90625 83.085823 35198.246094 84.076233 28054.884766 84.081329 689570.3125 85.065292 84287.78125 86.096939 224107.796875 91.054527 23405.466797 91.617439 11025.557617 92.550888 70760.453125 93.070396 68940.210938 95.085968 191482.3125 97.075974 11805.417969 102.091591 33419.910156 105.070084 44269.417969 107.086052 89131.320312 109.077057 12671.530273 109.101532 101678.976562 111.091789 64122.777344 112.075859 74158.765625 119.085777 47313.183594 121.101196 120417.421875 122.846573 25409.923828 123.116859 51508.292969 126.102493 237563.515625 127.086319 44155.316406 128.118134 353058.96875 129.10199 96422.007812 130.086151 282816.6875 133.100998 51789.386719 135.116776 108452.3125 136.086914 27744.90625 137.131836 13525.569336 144.08107 24694.435547 144.112991 1967919.75 145.116943 15236.275391 145.144516 45824.445312 147.116348 60061.414062 149.132126 138221.96875 154.096893 67490.492188 155.081467 36066.972656 156.270813 11360.507812 160.042694 36944.117188 161.04213 11779.03125 161.131973 68626.335938 163.147903 83260.765625 172.095596 9532.051758 172.107697 438762.5625 172.12265 17972.087891 174.091171 36298.570312 175.147598 119211.578125 177.163254 32053.431641 187.148453 17464.386719 189.134491 318788.84375 189.161896 77800.71875 201.163193 11632.246094 203.17897 43197.191406 212.58374 13709.155273 231.077438 14153.257812 254.450195 13993.683594 262.171204 14825.927734 276.721741 12478.277344 285.256714 70643.914062 349.726013 12705.864258 388.355682 56375.03125 413.347656 14959.442383 430.377167 17721.460938 431.362396 52019.226562 432.344727 19449.660156 441.488739 14224.96582 447.404083 140594.484375 449.372681 16928.222656 453.159332 13640.347656 455.379242 19742.984375 473.378967 15200.233398 474.36853 49324.859375 491.248901 29296.728516 491.394531 5101317.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426564 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C28H50N4O3/c1-17(32(26(30)31)15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,33H,4-16,29H2,1-3H3,(H3,30,31)(H,34,35)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=LBAIVCYNFUEOIO-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426564 SCANS=67 54.599251 80063.109375 55.404819 4658.694824 60.056271 14834.939453 60.265228 5665.876465 67.054916 15371.637695 73.315689 6318.008301 81.070381 35639.476562 83.085983 9113.536133 84.081322 171167.234375 85.064987 22096.580078 86.096909 74096.34375 92.548759 20366.263672 92.555107 16881.007812 93.070442 34843.628906 95.085823 53130.105469 101.483566 6104.474121 105.069832 23327.175781 107.085709 36338.78125 109.101479 31578.292969 110.54966 6326.214844 111.091621 17432.535156 112.075653 22494.482422 114.037163 7872.666504 114.721237 6407.705566 119.085609 12352.902344 121.101341 43280.152344 123.11673 10275.469727 126.102524 56473.429688 127.086327 11540.140625 128.117981 92830.90625 129.101791 20264.039062 130.086334 57689.40625 133.100983 26047.109375 135.11676 37429.367188 137.13179 7890.498047 144.080597 25195.214844 144.1129 504618.25 147.116333 12714.850586 149.132141 50280.3125 154.097321 11700.476562 159.067535 30364.949219 160.042068 9331.304688 161.131989 22014.474609 163.147552 32462.255859 172.107544 89742.046875 172.121078 9682.456055 174.090744 101257.125 174.104065 9311.727539 175.147751 36747.761719 176.361389 6444.439941 177.163391 12112.151367 189.134003 60782.507812 189.163193 23900.640625 203.179382 14379.237305 231.07666 26199.009766 245.090408 10296.283203 259.107086 66170.28125 285.258087 19806.40625 318.122742 22950.675781 348.133972 38963.484375 388.357819 24033.421875 413.351288 14128.341797 431.362762 21492.576172 432.189362 60798.292969 432.343781 13106.052734 436.611053 6783.952148 447.40567 36084.378906 474.37027 13222.600586 491.250427 43117.09375 491.394287 1491456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426565 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=VIDBCEDIXHPEDW-AKXFFNFOSA-N PUBMED=progesterone_b2.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426565 SCANS=68 55.055019 30367.011719 63.08643 11889.115234 67.054893 34877.3125 69.034157 14780.661133 69.070778 16898.841797 79.054878 61897.109375 81.06562 14699.026367 81.070427 622645.0625 83.085907 23664.689453 86.060417 70824.289062 86.694649 10544.62793 87.044563 111398.242188 91.054619 62073.933594 92.554367 32932.523438 93.070343 141695.15625 95.085876 188017.328125 96.312469 12700.207031 96.559219 13829.71875 97.101547 21431.228516 98.737167 13402.759766 104.070801 368591.75 105.069969 206391.4375 107.085747 189954.65625 109.101334 175273.171875 116.099586 11263.646484 117.069633 57453.714844 117.830032 12334.972656 119.085663 174004.0 121.101196 206222.015625 122.80014 12878.068359 123.081451 15234.37793 123.116814 59210.890625 124.74736 12970.568359 129.070343 21431.390625 131.085403 116207.835938 133.101013 294775.84375 135.116684 149373.75 135.126541 19165.791016 143.085541 42030.730469 144.080841 17133.546875 145.100891 188704.0625 147.116592 346169.8125 147.128357 18062.441406 149.095947 17842.496094 149.132248 177147.78125 149.143173 19563.310547 151.111359 24537.824219 151.147568 12514.954102 152.710663 11330.958984 157.100861 49046.898438 159.116516 325028.6875 159.126999 8125.953125 161.132202 253721.671875 163.14801 158930.796875 163.212128 12787.916016 163.45372 13434.748047 165.163895 25016.4375 171.116852 51817.792969 173.132156 293748.0 174.091476 17098.892578 175.147812 168630.15625 177.163391 34053.933594 185.132141 90231.9375 186.14151 15966.176758 187.147705 215639.390625 189.163574 75369.085938 191.178619 13715.235352 199.147522 97371.414062 200.155716 50725.292969 201.1633 129445.476562 203.179001 79283.625 213.163162 170608.734375 215.177994 59171.355469 217.195023 36730.417969 227.178558 161630.140625 228.185349 13771.020508 241.19545 31806.220703 255.211121 14736.900391 257.225922 38418.140625 283.217987 27647.46875 283.241272 1317595.0 301.251862 108133.53125 387.342468 36651.3125 404.315216 2274522.75 404.367706 148036.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426566 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=VIDBCEDIXHPEDW-AKXFFNFOSA-N PUBMED=progesterone_b2.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426566 SCANS=69 54.507729 12888.411133 59.287811 14610.859375 62.902649 15610.941406 67.054832 59005.398438 69.033997 29077.287109 69.070396 13836.078125 79.054649 78029.273438 81.065567 33138.84375 81.07045 1008853.75 81.074547 15143.289062 81.075363 21212.054688 83.085999 35222.34375 85.064934 17590.447266 86.060547 117811.992188 87.044601 185386.40625 90.871193 13684.632812 91.054703 47789.839844 92.550774 105484.734375 93.070251 173073.296875 95.085953 284613.71875 97.101387 32654.341797 104.064278 28993.164062 104.070923 465643.125 105.070023 161258.5 107.085747 213328.84375 109.101387 239521.9375 113.976471 15947.378906 115.414619 15196.0 117.070267 27125.388672 118.296783 15544.792969 119.085716 162570.96875 121.101242 212245.796875 123.117233 91746.875 131.085205 86592.976562 133.101151 164816.828125 135.116516 204097.515625 137.095825 30919.859375 144.080795 17273.382812 145.101044 175578.15625 147.11673 265982.34375 149.132095 212855.71875 151.111786 30964.585938 157.101135 39547.445312 159.116714 245681.40625 161.132248 214765.203125 163.147949 150679.5625 165.127304 23408.371094 171.115952 28496.826172 173.132141 240339.9375 175.147919 199351.3125 177.163177 55883.023438 185.132126 32926.128906 187.147781 265096.0 189.163376 180900.0 191.14296 22851.84375 199.147491 52642.109375 201.163422 186319.1875 203.179108 55467.128906 213.163254 77903.226562 215.179413 88615.070312 217.194687 52140.269531 219.173355 19946.912109 226.552063 17551.689453 227.178619 120169.960938 231.302261 16558.238281 241.193054 40965.625 243.208801 21145.603516 255.208511 21379.34375 257.225433 82013.5625 283.241333 1948701.125 301.251801 193094.375 404.202301 41401.320312 404.314941 2876360.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426567 PEPMASS=404.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-17,19-22,26H,4-15H2,1-3H3,(H,28,29)/t16?,17?,19-,20+,21-,22-,24-,25+/m0/s1 INCHIAUX=VIDBCEDIXHPEDW-AKXFFNFOSA-N PUBMED=progesterone_b2.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426567 SCANS=70 55.054951 10589.541016 67.054901 40939.496094 69.034149 8034.231445 69.070381 14669.587891 69.835587 5113.413086 71.773933 5390.030762 79.05471 27384.5625 81.070396 130827.460938 83.086098 11227.503906 85.961273 5099.696777 86.060593 53624.128906 87.039597 6525.977539 87.044533 89636.398438 91.054619 58839.179688 92.548553 11810.419922 92.554466 15793.643555 93.07032 105043.148438 95.085938 137582.390625 95.092033 4387.966797 97.101334 14812.458984 100.886017 5314.42041 101.077393 7260.531738 104.070831 274496.5625 104.077873 12310.239258 105.063072 8761.674805 105.070122 162669.0625 107.085739 144426.0 107.092796 3912.600342 109.10125 113215.414062 117.070084 44048.804688 119.085518 175627.28125 121.101242 128903.757812 123.08065 7146.69043 123.116814 40231.878906 129.069534 16695.951172 130.064789 7803.84082 131.085342 125467.296875 133.100906 240093.359375 135.116714 86702.054688 137.096008 7293.663086 137.131927 13682.548828 143.074005 10268.28125 143.085403 39380.277344 144.080719 51391.535156 144.091553 9758.425781 145.100952 131052.070312 147.116562 243599.78125 147.128372 11039.331055 149.096039 30005.050781 149.132278 109244.171875 150.363617 5725.817871 151.111359 25818.853516 151.147629 11276.947266 157.101028 60365.199219 158.108841 8824.980469 159.10318 14508.138672 159.116531 300052.71875 161.095337 10928.232422 161.118515 11036.500977 161.132019 145958.453125 161.14502 10138.446289 163.14772 100880.210938 165.163422 13468.445312 171.116272 47622.023438 172.124283 6641.831543 173.132095 247213.5625 174.090973 53674.605469 175.147751 98556.6875 177.127609 10894.084961 177.163696 23083.203125 180.844971 6073.626465 185.13179 81142.109375 186.140076 14174.317383 187.083832 7719.048828 187.14769 162047.96875 189.163452 34381.832031 197.131546 9345.771484 198.139771 6371.806641 199.14772 90992.632812 200.155319 58924.191406 201.163315 92191.3125 203.179413 34651.101562 204.456024 5723.236816 213.163132 132818.203125 214.170975 10187.361328 215.178894 76755.984375 217.194443 8904.641602 227.156342 9505.414062 227.178925 229640.84375 228.187332 7155.213379 231.173904 7372.134766 241.194397 20348.552734 243.210831 7693.014648 251.983582 6057.663086 254.202271 8989.849609 255.209122 9269.776367 257.224731 11810.924805 273.257019 5752.947266 283.208313 12898.451172 283.241302 580279.5 301.252289 23930.753906 316.866974 6705.647461 338.020355 5985.401367 387.180908 7771.789062 404.200439 34662.578125 404.31488 1803102.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426568 PEPMASS=491.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H](C(C)=O)[C@@]6(C)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C32H46N2O2/c1-20(35)27-8-9-28-25-7-5-22-17-23(11-14-31(22,2)29(25)12-15-32(27,28)3)33-16-13-21-19-34-30-10-6-24(36-4)18-26(21)30/h6,10,18-19,22-23,25,27-29,33-34H,5,7-9,11-17H2,1-4H3/t22?,23?,25-,27+,28-,29-,31-,32+/m0/s1 INCHIAUX=ISSVXUIFCXVJGD-BVZYRUQQSA-N PUBMED=progesterone_b2.mzML:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426568 SCANS=71 54.5956 6826.939453 68.435898 5607.339355 69.0812 4601.077148 81.070549 11467.273438 91.054657 5766.870117 92.553322 22203.09375 93.070229 5308.696289 105.069992 10995.165039 107.085739 9115.103516 113.206253 4966.135742 117.069946 7171.335938 119.086067 5435.290039 121.101418 12311.709961 130.065674 7434.848633 131.085983 6506.405273 133.101242 12791.25293 143.073196 8935.742188 144.080582 104871.351562 144.091141 9851.69043 144.112732 13169.089844 145.100876 7227.380859 147.116882 6432.255371 149.132492 6478.803711 151.075836 17813.855469 159.068008 23145.355469 159.11705 9748.269531 161.132462 12438.776367 163.148407 8443.351562 173.131973 11708.486328 174.091064 269507.375 175.14682 7522.776367 191.116959 8006.904297 201.163574 5712.307129 244.199249 5309.600098 247.519348 6400.261719 264.451172 5399.277832 283.241913 38696.480469 330.277405 27226.902344 459.337585 11267.202148 473.350983 34106.175781 491.358948 113970.171875 END IONS BEGIN IONS TITLE=CCMSLIB00017426569 PEPMASS=491.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IWJKOWALCPNKIZ-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426569 SCANS=72 70.479736 5325.259766 79.054848 7277.772461 81.070267 25467.197266 81.074387 5035.23877 84.081306 142397.515625 85.065147 12367.418945 86.096764 37454.773438 87.026413 6555.992676 91.054497 9575.521484 92.552139 23380.492188 93.070183 20247.236328 95.085861 31818.089844 102.788307 5156.964844 103.727287 6445.868652 105.070068 10599.374023 106.065407 73753.648438 107.069023 9717.475586 107.08567 17740.576172 107.431671 4967.622559 109.101768 27642.421875 111.091881 9465.461914 112.075729 15876.727539 114.037277 34935.0 118.065651 8362.201172 119.085518 12665.637695 121.101357 23963.605469 123.116852 12370.40332 126.102539 49707.515625 127.086761 9464.855469 128.11821 78232.210938 129.102127 24266.996094 130.085938 45600.726562 133.101181 14348.84082 135.116882 26380.818359 144.081528 9243.748047 144.112915 466436.875 146.060181 11189.553711 147.116226 13884.154297 149.107681 11209.90332 149.132294 33467.726562 154.097198 22131.789062 160.042297 98207.484375 160.076263 6460.784668 161.045807 16682.207031 161.132217 19106.544922 163.087601 6715.560547 163.147751 21552.589844 172.107559 83438.34375 173.070831 16706.578125 174.056625 5891.92041 175.147324 41246.253906 176.117035 10248.857422 177.163437 8958.082031 189.134598 35022.648438 189.163452 14191.483398 189.990906 5775.531738 194.129318 12442.953125 201.065277 15031.007812 203.179535 16830.4375 215.178986 6328.95752 217.259506 5559.562988 256.024017 6787.44873 259.071228 6748.901855 269.782257 5764.624512 279.115082 9377.286133 282.163605 8931.448242 285.25705 31710.697266 289.525177 6301.083984 307.111633 6531.153809 333.08847 16871.347656 334.094299 9180.258789 348.135345 6913.91748 388.356781 41108.03125 430.378143 8861.166016 431.362396 28284.546875 432.346893 16140.991211 447.403564 42753.710938 449.369263 7773.639648 462.908386 6990.956543 474.367554 20695.216797 491.242035 18992.732422 491.394348 1963678.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426570 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IWJKOWALCPNKIZ-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426570 SCANS=73 54.596409 24593.474609 54.599281 268363.0625 55.054989 12429.138672 60.056332 33247.675781 60.64814 10679.507812 67.054848 38119.464844 69.070503 22545.746094 71.687393 11317.708008 79.054482 32034.589844 79.059113 10347.444336 81.070412 103970.90625 83.085823 35198.246094 84.076233 28054.884766 84.081329 689570.3125 85.065292 84287.78125 86.096939 224107.796875 91.054527 23405.466797 91.617439 11025.557617 92.550888 70760.453125 93.070396 68940.210938 95.085968 191482.3125 97.075974 11805.417969 102.091591 33419.910156 105.070084 44269.417969 107.086052 89131.320312 109.077057 12671.530273 109.101532 101678.976562 111.091789 64122.777344 112.075859 74158.765625 119.085777 47313.183594 121.101196 120417.421875 122.846573 25409.923828 123.116859 51508.292969 126.102493 237563.515625 127.086319 44155.316406 128.118134 353058.96875 129.10199 96422.007812 130.086151 282816.6875 133.100998 51789.386719 135.116776 108452.3125 136.086914 27744.90625 137.131836 13525.569336 144.08107 24694.435547 144.112991 1967919.75 145.116943 15236.275391 145.144516 45824.445312 147.116348 60061.414062 149.132126 138221.96875 154.096893 67490.492188 155.081467 36066.972656 156.270813 11360.507812 160.042694 36944.117188 161.04213 11779.03125 161.131973 68626.335938 163.147903 83260.765625 172.095596 9532.051758 172.107697 438762.5625 172.12265 17972.087891 174.091171 36298.570312 175.147598 119211.578125 177.163254 32053.431641 187.148453 17464.386719 189.134491 318788.84375 189.161896 77800.71875 201.163193 11632.246094 203.17897 43197.191406 212.58374 13709.155273 231.077438 14153.257812 254.450195 13993.683594 262.171204 14825.927734 276.721741 12478.277344 285.256714 70643.914062 349.726013 12705.864258 388.355682 56375.03125 413.347656 14959.442383 430.377167 17721.460938 431.362396 52019.226562 432.344727 19449.660156 441.488739 14224.96582 447.404083 140594.484375 449.372681 16928.222656 453.159332 13640.347656 455.379242 19742.984375 473.378967 15200.233398 474.36853 49324.859375 491.248901 29296.728516 491.394531 5101317.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426571 PEPMASS=491.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N4O3/c1-17(32-24(25(34)35)6-4-5-15-31-26(29)30)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-24,32-33H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1 INCHIAUX=IWJKOWALCPNKIZ-MKSSDFCRSA-N PUBMED=progesterone_b2.mzML:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426571 SCANS=74 54.599251 80063.109375 55.404819 4658.694824 60.056271 14834.939453 60.265228 5665.876465 67.054916 15371.637695 73.315689 6318.008301 81.070381 35639.476562 83.085983 9113.536133 84.081322 171167.234375 85.064987 22096.580078 86.096909 74096.34375 92.548759 20366.263672 92.555107 16881.007812 93.070442 34843.628906 95.085823 53130.105469 101.483566 6104.474121 105.069832 23327.175781 107.085709 36338.78125 109.101479 31578.292969 110.54966 6326.214844 111.091621 17432.535156 112.075653 22494.482422 114.037163 7872.666504 114.721237 6407.705566 119.085609 12352.902344 121.101341 43280.152344 123.11673 10275.469727 126.102524 56473.429688 127.086327 11540.140625 128.117981 92830.90625 129.101791 20264.039062 130.086334 57689.40625 133.100983 26047.109375 135.11676 37429.367188 137.13179 7890.498047 144.080597 25195.214844 144.1129 504618.25 147.116333 12714.850586 149.132141 50280.3125 154.097321 11700.476562 159.067535 30364.949219 160.042068 9331.304688 161.131989 22014.474609 163.147552 32462.255859 172.107544 89742.046875 172.121078 9682.456055 174.090744 101257.125 174.104065 9311.727539 175.147751 36747.761719 176.361389 6444.439941 177.163391 12112.151367 189.134003 60782.507812 189.163193 23900.640625 203.179382 14379.237305 231.07666 26199.009766 245.090408 10296.283203 259.107086 66170.28125 285.258087 19806.40625 318.122742 22950.675781 348.133972 38963.484375 388.357819 24033.421875 413.351288 14128.341797 431.362762 21492.576172 432.189362 60798.292969 432.343781 13106.052734 436.611053 6783.952148 447.40567 36084.378906 474.37027 13222.600586 491.250427 43117.09375 491.394287 1491456.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426572 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=YBEGKXCHMVOVIH-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426572 SCANS=75 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426573 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=YBEGKXCHMVOVIH-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426573 SCANS=76 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426574 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=YBEGKXCHMVOVIH-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426574 SCANS=77 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426575 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-24(25(34)35)6-4-5-15-31-26(29)30/h18-24,32H,4-16H2,1-3H3,(H,34,35)(H4,29,30,31)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=YBEGKXCHMVOVIH-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426575 SCANS=78 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426576 PEPMASS=463.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=HGEXZJOOXUCWNQ-UWDTVWJFSA-N PUBMED=progesterone_b2.mzML:scan:2591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426576 SCANS=79 50.839272 19616.09375 51.48513 269478.6875 55.054951 33143.535156 56.315819 22572.822266 67.054771 77017.53125 69.07048 29686.255859 70.065903 135944.0 74.044456 29685.888672 74.868729 23690.943359 79.054764 74811.171875 79.812279 25828.474609 81.070442 396468.59375 83.086166 74678.648438 91.054466 56621.425781 92.548492 64661.082031 92.554398 85411.15625 93.070488 228349.15625 95.08593 426560.4375 101.248871 30343.673828 105.070213 155568.828125 107.085663 266417.15625 108.589188 24223.232422 109.101311 325622.25 117.069557 142201.609375 118.065178 67935.25 119.085503 182345.1875 121.101257 273441.28125 123.116829 164194.3125 131.085342 31330.201172 132.080765 75422.023438 133.101379 165096.625 135.116776 516653.125 135.296844 27002.908203 136.324875 27290.738281 137.132065 62288.402344 143.07312 88313.789062 144.057724 39103.09375 144.080597 8695041.0 144.10379 47911.238281 145.064453 38569.46875 145.083862 68390.273438 145.100983 50459.804688 146.232117 28510.017578 147.116501 288735.125 149.132416 478987.625 155.060135 34189.882812 159.116501 116343.765625 161.106857 121953.140625 161.132202 338994.40625 163.147797 323473.46875 173.132355 143435.921875 175.147705 447905.75 177.163574 126309.585938 177.39888 25313.427734 187.147614 90137.5 189.1633 298253.1875 201.1633 91109.171875 203.179306 178841.796875 213.163849 32080.078125 215.17926 73192.90625 227.179764 48468.152344 229.194046 49292.605469 241.194626 59849.71875 257.225983 76887.507812 259.24292 68890.492188 283.241516 319636.5 285.256958 405304.34375 288.270355 58827.09375 301.251953 57188.492188 314.283325 168129.71875 332.293945 3482266.0 436.290985 150643.84375 463.367249 5415867.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426577 PEPMASS=463.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=HGEXZJOOXUCWNQ-UWDTVWJFSA-N PUBMED=progesterone_b2.mzML:scan:2693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426577 SCANS=80 51.38522 44712.695312 51.482578 69949.945312 51.485161 712640.25 63.072498 46619.941406 67.054863 156480.8125 68.903473 41420.488281 69.070343 45962.210938 69.112213 51172.628906 70.065643 52091.394531 79.054993 94606.664062 81.070534 818066.4375 83.086014 224404.28125 91.05484 174045.71875 92.547859 119717.554688 92.554077 227417.609375 93.070442 454513.0625 95.085953 884086.75 97.101433 93041.8125 105.070122 288932.46875 107.085747 724338.5 107.552277 44870.898438 109.101402 598597.0 117.069817 362921.03125 118.065163 190194.015625 119.085541 270041.09375 121.101219 770790.0 123.116867 532392.875 132.080734 301263.21875 133.101089 452050.65625 135.116653 1122557.375 137.132111 205169.734375 143.072922 219466.96875 144.080612 21001142.0 145.064102 96380.65625 145.084045 80734.21875 145.101395 91873.101562 147.11676 493588.40625 149.132309 1643861.875 151.148163 78252.578125 155.060043 82093.609375 159.116302 141493.21875 161.106964 151703.5625 161.132477 713902.125 163.147827 843336.3125 173.13237 89772.59375 175.147903 1261199.625 177.163788 327592.96875 177.177216 56963.320312 187.14859 112998.804688 189.146988 34599.398438 189.163422 1218558.5 201.163208 143699.171875 203.179306 568831.3125 215.179413 190953.734375 217.194107 115891.265625 229.195267 159110.359375 243.209793 77056.09375 259.242096 210822.796875 283.239868 243487.765625 285.257233 1993844.875 301.25177 72067.65625 320.294525 158071.078125 332.294037 9248761.0 446.340332 143822.03125 463.367371 13677085.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426578 PEPMASS=463.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H46N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22-23,25-28,32-34H,8-18H2,1-3H3/t20?,22?,23-,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=HGEXZJOOXUCWNQ-UWDTVWJFSA-N PUBMED=progesterone_b2.mzML:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426578 SCANS=81 51.485149 160544.5 67.054764 23090.953125 67.154373 12198.237305 67.4729 13894.467773 70.065887 86583.203125 79.05471 40029.140625 80.927803 14420.693359 81.07045 170358.359375 81.958313 16250.064453 83.085999 22294.371094 91.054741 39500.265625 92.553787 103321.335938 93.070412 110423.859375 95.085983 203133.796875 100.37532 15370.295898 105.070091 71256.953125 107.085823 103987.148438 109.10144 137997.109375 117.057663 15664.068359 117.070122 94865.882812 118.065163 66457.21875 119.085693 69105.03125 121.101059 163654.671875 123.116814 74730.046875 124.001671 13985.922852 131.085602 14591.481445 132.080917 56111.726562 133.101105 102473.101562 135.116638 207330.125 137.13147 18586.882812 141.452438 14550.214844 142.20517 17400.691406 143.073135 42188.761719 144.080597 4616174.5 145.064484 18193.820312 145.100891 46610.582031 147.116577 94581.71875 149.132065 177608.203125 159.116486 61708.039062 161.1073 71726.195312 161.132095 187749.515625 163.147751 89808.898438 168.491318 18053.207031 173.132278 49544.257812 175.147751 209692.265625 177.163498 32751.814453 187.14801 62302.039062 189.163818 111970.0625 201.163071 31880.966797 203.17894 60667.433594 213.163483 24444.876953 215.17952 33942.710938 217.195328 18990.279297 227.17926 24391.224609 229.19548 28783.591797 241.194443 33762.117188 257.226624 58120.800781 259.24115 19125.474609 283.242065 152426.453125 285.25769 135788.71875 288.269196 26619.433594 290.128113 35122.5 290.726837 16761.833984 301.251953 26806.789062 314.284088 58837.136719 320.292847 23978.822266 332.293976 1993945.625 446.340454 43975.25 463.367188 3194289.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426579 PEPMASS=442.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C24H43NO4S/c1-16(25(4)13-14-30(27,28)29)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26H,5-15H2,1-4H3,(H,27,28,29)/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=KRACWZAXMXORLH-JDSQINEQSA-N PUBMED=progesterone_b2.mzML:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426579 SCANS=82 58.06559 4827.632812 58.468609 4969.813477 67.055061 5768.131836 74.869347 4113.957031 77.844833 4562.636719 79.054947 6589.567871 80.050003 32684.298828 81.07032 28925.279297 82.065514 7001.465332 88.530884 6266.665527 91.054588 7201.099121 92.548492 11821.116211 92.554489 10669.454102 93.070297 19291.421875 95.085861 36967.289062 105.070183 18824.292969 106.709587 5512.885254 107.085808 22210.773438 108.044571 78219.34375 109.101463 25660.28125 119.085892 8986.161133 121.064842 10477.123047 121.101067 31704.810547 122.060463 5196.60498 122.068192 7480.708984 123.116676 9304.830078 125.070892 142702.125 125.079697 9285.165039 133.101334 11961.310547 134.27121 4479.838867 135.116394 29604.175781 140.026215 8567.983398 140.037292 281894.03125 142.097336 6681.253418 144.080826 15610.326172 145.100525 5427.127441 147.116745 16450.023438 149.132477 29167.75 159.116333 7094.318359 161.132111 26186.167969 163.148224 12746.650391 173.131973 5834.018555 174.09169 6032.125 175.148361 22259.224609 187.147858 4993.220703 189.164108 14420.893555 203.179092 10231.503906 283.241608 34799.882812 285.2565 13182.376953 424.292786 7637.508789 440.346924 6543.256348 442.297943 208560.59375 442.357758 42618.222656 445.068909 6918.269043 END IONS BEGIN IONS TITLE=CCMSLIB00017426580 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=NAPNFBYUVHVOAN-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426580 SCANS=83 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426581 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=NAPNFBYUVHVOAN-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426581 SCANS=84 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426582 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=NAPNFBYUVHVOAN-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426582 SCANS=85 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426583 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(32-26(30)31-15-5-4-6-24(29)25(34)35)21-9-10-22-20-8-7-18-16-19(33)11-13-27(18,2)23(20)12-14-28(21,22)3/h17-18,20-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t17?,18?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=NAPNFBYUVHVOAN-HGUNXORFSA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426583 SCANS=86 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426584 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=DGWJTCVAYOWQSZ-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426584 SCANS=87 54.37534 78167.421875 56.993328 4670.352539 60.05629 12986.229492 62.616169 4774.921875 67.50457 5421.805664 76.961151 4624.212891 77.12619 4846.92627 78.313667 5010.536133 79.054749 8600.120117 80.293556 4518.958984 81.070473 32188.673828 84.081299 130019.445312 85.065269 24873.773438 86.09697 35444.082031 90.491333 5846.446289 91.054672 16942.539062 92.549347 34594.6875 92.555611 11615.797852 93.070396 20439.150391 95.085831 35858.601562 105.070297 39263.8125 107.085922 38457.714844 109.075737 6762.507812 109.101479 19688.496094 111.091888 9107.307617 112.075768 16667.162109 117.069687 13289.068359 119.085587 45451.792969 121.10096 42767.128906 123.11692 7656.969727 126.102493 51828.007812 128.117996 68315.0625 129.102112 12811.730469 130.085876 49679.710938 131.085709 34984.929688 133.10083 59655.601562 135.116745 23272.9375 136.086899 5962.376465 143.085175 10033.055664 144.112961 562258.6875 145.100845 37410.164062 145.11084 7021.637207 145.144882 24425.664062 147.116501 52493.734375 149.095627 7611.351074 149.13237 17850.832031 151.111038 6075.292969 154.097366 21917.707031 154.609695 5923.503906 155.08107 9793.665039 157.100937 17164.140625 159.116592 72540.703125 159.874878 5800.885254 161.132187 30090.617188 163.148376 13927.769531 171.117432 11383.610352 172.107559 99799.804688 173.132156 58447.082031 174.091553 12111.253906 175.147903 18942.619141 177.164001 6964.911133 185.132492 22006.925781 186.140121 7214.306152 187.148026 36949.902344 188.12645 16591.353516 189.13446 235335.0 189.161819 11281.829102 199.148041 18038.492188 200.156036 15529.083008 201.163605 14189.94043 203.179535 7750.269043 213.162888 38197.210938 215.178146 14269.114258 217.10881 6182.128906 227.179108 47294.25 283.241821 79574.421875 343.97287 5864.663574 386.337708 7208.265137 387.165619 6179.652344 445.390228 28864.357422 472.353516 12167.147461 489.378876 1459305.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426585 PEPMASS=489.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=DGWJTCVAYOWQSZ-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426585 SCANS=88 81.070259 21550.894531 84.081299 198448.375 85.065132 15093.147461 86.096962 63774.726562 91.05468 6924.381836 92.548553 10861.47168 92.554428 15161.358398 93.070061 11035.755859 95.085831 28173.234375 102.091743 9207.139648 105.069969 18214.378906 106.065117 27167.097656 107.085716 18110.710938 109.101433 24248.158203 111.091766 18809.316406 112.07592 28070.90625 113.019241 5710.83252 114.037521 13065.444336 116.052872 16806.992188 119.085571 9615.723633 121.101219 22553.353516 122.341873 6923.958984 123.116814 12620.37793 126.102448 62121.621094 127.086662 8478.816406 128.118011 109661.335938 129.101898 24254.240234 130.08609 72256.40625 131.084671 7914.050293 133.101349 16671.761719 135.116699 34518.242188 136.086197 10243.782227 144.08078 16823.693359 144.1129 662664.75 145.100967 13841.771484 145.144348 15002.84668 147.116577 32588.072266 149.132263 23428.111328 151.111374 8509.271484 154.097321 21104.185547 155.080719 9317.736328 159.116745 23384.958984 160.042374 30130.210938 161.132126 27982.759766 163.147858 21481.089844 172.095566 11396.421875 172.107971 111710.578125 173.07103 11792.219727 173.132431 26517.378906 174.057968 9780.936523 174.090652 36379.464844 175.085602 31674.253906 175.14798 19043.310547 186.090561 12092.818359 187.14801 23298.861328 189.134216 134116.953125 189.162247 13243.639648 191.082794 9947.754883 201.064911 12061.857422 201.1633 34381.566406 203.117416 54795.242188 213.164383 7398.92627 215.117447 27101.800781 220.201767 7421.856445 227.178864 14359.643555 249.645004 5709.087402 253.103653 6124.524902 283.241791 54738.121094 289.100372 20933.947266 301.251373 11554.314453 324.135468 10635.897461 336.208008 12500.260742 378.198059 7872.858398 386.34201 41922.8125 428.362915 13601.751953 429.346558 32498.931641 430.331726 28153.490234 445.389435 64118.960938 471.367065 12126.072266 472.351074 33799.523438 489.233276 24218.945312 489.378632 3430084.75 489.49176 14676.682617 489.527039 24103.853516 949.713562 7375.782227 END IONS BEGIN IONS TITLE=CCMSLIB00017426586 PEPMASS=489.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=DGWJTCVAYOWQSZ-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426586 SCANS=89 52.3741 15384.942383 54.372749 4594.759766 54.37516 11453.588867 55.81356 4622.105957 57.725349 4452.519043 68.024628 4258.243652 72.41848 4700.939453 75.663727 4839.635742 79.054512 9027.154297 79.731934 4875.730957 81.070168 7141.166992 84.081322 48110.757812 86.096992 9024.197266 92.54995 25827.705078 92.556129 9754.882812 93.070267 11038.976562 105.070183 29164.492188 106.065399 6043.091797 107.085701 7372.003418 109.101837 11624.535156 112.112228 7995.155762 119.085457 9448.172852 126.102531 16966.019531 128.118011 20582.121094 130.086121 16481.900391 131.085312 13280.30957 131.432358 4888.253906 133.100861 16218.880859 135.116272 11116.212891 143.084656 5872.775879 144.080872 6674.957031 144.112976 161707.609375 145.100723 12326.472656 145.144806 6619.450195 147.11647 13186.277344 151.112732 6036.684082 154.098145 7719.155273 159.116394 16255.688477 161.132538 9054.944336 172.107559 32636.628906 173.132294 13470.09082 174.090546 11138.356445 175.148056 7121.80127 187.148254 9308.470703 189.13446 62866.632812 201.163254 5340.094727 213.164429 7046.838867 227.178253 8738.251953 283.241791 11384.132812 427.379272 11293.254883 471.368347 297073.28125 489.258453 10778.708984 489.378845 232356.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426587 PEPMASS=489.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N4O3/c1-17(33)21-9-10-22-20-8-7-18-16-19(11-13-27(18,2)23(20)12-14-28(21,22)3)32-26(30)31-15-5-4-6-24(29)25(34)35/h18-24H,4-16,29H2,1-3H3,(H,34,35)(H3,30,31,32)/t18?,19?,20-,21+,22-,23-,24-,27-,28+/m0/s1 INCHIAUX=DGWJTCVAYOWQSZ-QREMQWLISA-N PUBMED=progesterone_b2.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426587 SCANS=90 68.564133 4601.635742 71.72934 5586.42627 81.216362 4927.672852 84.081299 23286.447266 85.065437 6646.296387 92.550461 35845.691406 105.070023 12155.169922 107.08577 7543.768555 112.075256 5808.220703 113.675919 5575.291992 119.085342 6095.217773 126.102661 11337.492188 128.118164 11704.413086 130.086273 12386.78418 131.085541 6130.431641 133.101135 9348.513672 137.468597 6179.963867 144.112961 94801.03125 145.100677 8408.728516 147.117294 9865.512695 149.131821 7623.595703 172.107712 17688.371094 173.132263 7818.799316 189.134293 67228.304688 227.178253 9669.803711 254.202087 6146.272949 283.241943 14274.012695 291.357147 5965.270996 311.372986 5931.64502 430.476898 6380.75 445.388214 9782.969727 489.304901 12230.383789 489.378845 471676.1875 493.590393 6138.148438 516.578064 5693.658691 719.059509 7744.411133 744.986755 6211.67627 894.349548 5953.621582 END IONS BEGIN IONS TITLE=CCMSLIB00017426588 PEPMASS=432.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41NO4/c1-15(28)20-6-7-21-19-5-4-16-12-17(27-14-18(29)13-23(27)24(30)31)8-10-25(16,2)22(19)9-11-26(20,21)3/h16-23,29H,4-14H2,1-3H3,(H,30,31)/t16?,17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=RHJFHVOHUWQFLB-NMWVVHSYSA-N PUBMED=progesterone_b2.mzML:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426588 SCANS=91 51.825611 4037.377441 55.05489 4833.272949 60.094299 4339.545898 64.90377 4528.773438 67.054878 8726.066406 68.050201 62192.355469 79.055031 7317.659668 81.070427 61266.683594 83.08625 15839.808594 86.060547 309591.09375 87.092163 8642.276367 91.05468 12681.456055 92.552818 32799.863281 93.070396 43805.632812 95.085953 82642.835938 97.101578 5430.386719 104.600571 5256.294434 105.06987 35175.597656 107.08577 55563.105469 109.10154 56072.21875 113.096352 6027.769043 114.055138 21120.003906 119.085571 33233.328125 119.107269 4815.79834 121.101379 52386.171875 123.116867 14845.348633 128.077408 5666.217285 131.085342 15820.362305 132.065384 848101.25 133.100983 44435.179688 135.116486 64365.425781 137.096024 8740.510742 144.080597 14121.702148 145.100601 37211.753906 147.116501 52629.007812 149.132172 55055.003906 151.111969 10504.121094 159.116394 44727.632812 161.131973 51598.355469 163.147537 52324.027344 171.116638 8344.335938 173.132004 73253.203125 175.147507 42842.945312 177.163544 18349.845703 185.132019 12538.460938 187.147812 34041.667969 189.163803 14797.145508 199.148453 7888.441406 201.163651 59441.773438 203.178452 13353.279297 205.160065 7795.67627 213.163467 16380.141602 217.195038 6466.645508 219.173325 6268.609375 227.17894 31808.757812 241.194824 12099.174805 243.210846 7918.486816 283.241455 155553.09375 283.273956 7492.541504 295.929596 5840.083008 301.254517 27429.78125 375.300934 6962.497559 389.352081 18884.552734 391.370544 9500.410156 414.345459 35155.894531 415.330292 28399.375 432.188599 9136.141602 432.309509 1329345.75 432.357422 84595.734375 END IONS BEGIN IONS TITLE=CCMSLIB00017426589 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C26H43NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-23,28-29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,17-,18?,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=UVELVXJWAVKGGQ-NABAJRFXSA-N PUBMED=progesterone_b2.mzML:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426589 SCANS=92 55.05492 85221.679688 61.929649 67990.796875 67.054787 266270.28125 68.05011 301813.875 79.054657 229753.21875 81.066223 83197.601562 81.070488 1091440.125 83.085838 305298.65625 86.055397 110565.507812 86.06057 2205700.0 86.954758 65464.207031 92.551888 524812.6875 93.070259 730177.9375 93.754112 76569.734375 93.975769 71169.453125 95.085907 1583294.75 97.101433 138349.359375 105.063698 86731.007812 105.070236 433391.8125 107.085808 1057943.75 109.101334 1120945.375 114.055077 186141.328125 119.085823 483036.84375 121.101196 1242210.25 123.116699 631046.0 130.064972 101458.734375 132.054977 92433.296875 132.065384 6248125.0 132.0755 206039.484375 133.100983 529587.625 133.785675 73018.140625 135.116592 1409582.625 137.13179 213418.890625 147.116699 860450.75 149.132263 1836140.0 151.148605 94068.578125 157.075607 209588.109375 159.067657 171581.34375 159.116486 94626.953125 160.071686 78394.171875 161.13205 676129.25 163.147995 982185.625 174.091095 566962.3125 175.094376 320115.46875 175.147751 1463463.625 177.163101 394668.53125 187.147125 88940.820312 189.163559 1017806.875 201.163544 164949.625 203.179108 742662.3125 215.178772 210228.0 229.195068 215836.9375 255.363525 80305.804688 259.241852 156011.5 260.11731 675765.5625 261.120972 1049071.125 285.256378 1006487.0625 408.803314 77018.828125 434.325439 17456096.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426590 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C26H43NO4/c1-15(27-14-18(29)13-23(27)24(30)31)20-6-7-21-19-5-4-16-12-17(28)8-10-25(16,2)22(19)9-11-26(20,21)3/h15-23,28-29H,4-14H2,1-3H3,(H,30,31)/t15?,16?,17-,18?,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=UVELVXJWAVKGGQ-NABAJRFXSA-N PUBMED=progesterone_b2.mzML:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426590 SCANS=93 55.055019 4875.913086 67.054893 29495.019531 68.050163 41433.226562 68.48568 4287.031738 69.070396 8011.265625 76.70015 4834.922363 79.054733 18892.351562 81.066109 8633.686523 81.070457 84867.101562 83.086243 29473.304688 84.598602 4622.588379 84.604401 4459.373535 84.911209 4938.373535 86.055344 12303.016602 86.060539 222991.5625 91.054817 8960.125 92.54705 12986.456055 92.553139 30824.089844 93.070351 62175.144531 95.085892 141842.0625 97.10144 8348.750977 105.070137 39384.25 107.085739 80889.46875 109.101387 96030.8125 114.05481 14101.145508 119.085617 43778.089844 121.101288 99786.609375 123.116814 54599.824219 132.065399 667998.8125 133.101013 48055.550781 135.116684 118357.101562 137.132202 18721.630859 141.855103 5551.388672 144.080521 10774.583008 145.10144 6890.473145 147.116699 48059.582031 149.132324 133229.765625 151.147675 5490.818359 159.11644 8110.183594 160.074875 7311.669434 161.132065 60099.433594 163.147751 95157.460938 174.091354 12965.026367 175.13324 11493.439453 175.147812 157692.296875 177.164001 43291.003906 187.148132 8469.991211 189.163528 83117.148438 198.236404 5834.104004 201.162857 15793.396484 203.178802 58940.113281 215.179443 19208.169922 217.195068 7767.228516 223.915894 6312.237305 229.194077 15759.603516 234.479141 6334.759766 259.241608 29155.117188 285.256622 102474.140625 374.59549 6884.047363 388.766846 5597.042969 434.325409 1381853.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426591 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=ZAKMPAPVLVFVKS-TULDGHNMSA-N PUBMED=progesterone_b2.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426591 SCANS=94 67.054733 13357.942383 70.065788 28095.462891 72.589348 9649.791016 79.05471 44151.148438 81.070442 458049.40625 83.085808 21511.083984 91.054527 27476.607422 92.550713 86396.4375 93.070038 66982.648438 95.085991 120706.726562 97.101387 19071.212891 99.362648 11390.87793 103.05452 31421.617188 105.070053 85227.609375 107.085899 92879.101562 109.101471 88007.304688 115.054428 19034.277344 117.070084 55470.109375 118.065308 17997.890625 119.085648 72867.703125 121.100967 78316.007812 123.116867 26051.712891 131.085495 52474.789062 132.081055 24621.021484 133.100983 81806.554688 135.11676 109366.296875 143.072525 32885.554688 144.080551 2856498.75 145.064743 16780.566406 145.101059 98842.890625 147.116425 122393.039062 149.132202 123464.359375 151.110855 13314.014648 159.116531 108924.882812 160.797028 11700.918945 161.107025 240199.390625 161.132309 144282.140625 163.110901 11230.911133 163.147812 50705.800781 165.127197 14560.915039 171.116745 30161.121094 173.132004 120313.476562 175.147552 100773.820312 177.162643 14577.55957 185.13205 30291.201172 187.147842 158051.1875 189.126419 15014.848633 189.16391 90368.421875 191.143341 20271.740234 199.148041 42735.609375 201.163727 103905.9375 203.179352 35810.546875 211.147263 11688.333008 213.163162 58599.984375 215.179123 66247.101562 217.194305 41151.078125 219.174545 17605.378906 227.179672 61108.722656 241.194794 34762.972656 248.103455 11299.31543 255.209991 14813.597656 257.2258 51527.117188 281.225616 52507.007812 283.241364 1309911.0 299.235809 40845.195312 301.251892 116046.054688 330.278259 1248365.125 340.165924 16641.222656 411.410461 13244.130859 420.298431 12111.841797 431.575775 11750.742188 444.325531 56300.386719 461.35144 2117806.25 556.451599 14402.055664 719.424744 14464.370117 END IONS BEGIN IONS TITLE=CCMSLIB00017426592 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=ZAKMPAPVLVFVKS-TULDGHNMSA-N PUBMED=progesterone_b2.mzML:scan:2288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426592 SCANS=95 50.336609 7381.054199 51.25856 19713.472656 51.261189 170128.125 54.15554 8067.888184 55.054989 22746.708984 58.065781 11639.651367 67.055031 58154.265625 69.070473 25325.076172 69.371513 11410.774414 73.126617 7345.373047 78.067467 15275.150391 79.050743 9615.149414 79.05471 62449.574219 81.070473 244731.109375 83.085983 22798.984375 83.534073 7625.78125 85.190247 7609.98877 89.9701 9422.249023 91.054703 77540.539062 92.549767 31964.191406 93.070351 199012.0625 95.080383 19671.412109 95.08593 237869.578125 96.077751 34323.796875 97.07412 16203.380859 97.101486 32463.621094 98.060181 14365.646484 105.070099 242721.703125 107.079033 18499.541016 107.0858 227107.890625 109.065102 11712.323242 109.101418 182052.6875 115.054398 22364.673828 117.07 137894.46875 118.065491 52409.078125 119.077637 17937.667969 119.085587 226351.09375 121.101257 264220.75 123.116814 79122.289062 126.091423 62148.519531 126.834534 11234.411133 129.069748 35124.195312 130.065369 17542.052734 131.085388 191030.703125 132.080643 44713.171875 133.092957 8870.123047 133.100998 409087.1875 134.215454 10140.038086 135.116684 151188.71875 137.095856 28357.904297 137.132233 36723.25 141.659012 9144.375 142.078217 12684.749023 143.072723 55387.546875 143.08551 63016.914062 144.057007 40911.359375 144.061859 32127.267578 144.080582 5569108.0 144.104126 43833.640625 145.083847 20268.3125 145.101028 235206.109375 147.116623 435661.71875 147.128296 23218.431641 149.095718 37106.761719 149.132202 235499.125 151.111633 65590.953125 151.147888 18259.119141 155.060059 25543.412109 157.100723 98130.929688 158.108353 11265.318359 159.091675 16560.068359 159.116531 441585.21875 161.107117 276938.53125 161.132233 313356.21875 161.142456 5773.773438 163.112274 16850.212891 163.147751 209865.03125 165.163284 11312.824219 171.116333 65217.105469 172.124542 12809.533203 173.132172 389194.4375 175.147888 160117.390625 177.127197 23821.701172 177.163498 34893.015625 183.115097 11924.267578 185.132477 111481.640625 186.139389 9874.005859 187.147903 256000.15625 189.163879 81387.34375 199.14772 122480.328125 200.156097 74071.0625 201.163422 129953.835938 203.179352 86645.453125 212.155182 11840.524414 213.163528 197022.28125 214.171387 15843.467773 215.178802 65276.152344 217.195312 11138.819336 227.178741 179766.28125 228.186081 11436.763672 229.196671 11509.976562 241.194839 29531.865234 255.209579 16961.496094 257.22644 24946.300781 283.218597 20768.140625 283.241333 955335.0 283.273346 23963.779297 285.256195 11394.984375 288.145569 15661.739258 301.251129 54435.3125 318.277863 20176.113281 330.27829 880855.375 340.699097 10935.154297 444.324432 18485.449219 461.351501 3267815.25 474.88266 11793.234375 END IONS BEGIN IONS TITLE=CCMSLIB00017426593 PEPMASS=461.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44N2O/c1-20(32-17-14-21-19-33-29-7-5-4-6-24(21)29)26-10-11-27-25-9-8-22-18-23(34)12-15-30(22,2)28(25)13-16-31(26,27)3/h4-7,19-20,22,25-28,32-33H,8-18H2,1-3H3/t20?,22?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=ZAKMPAPVLVFVKS-TULDGHNMSA-N PUBMED=progesterone_b2.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426593 SCANS=96 67.054993 4991.413086 79.054703 10958.05957 81.070419 98075.085938 81.202377 5921.967773 91.054489 15416.72168 92.551033 30988.113281 93.070267 13524.980469 95.085876 29523.404297 105.070099 61835.363281 107.085518 23557.988281 109.10141 30779.625 115.054283 5619.050781 117.070267 11843.833984 119.085548 30063.847656 121.100983 34269.449219 123.11673 7446.512695 131.085205 15544.84668 132.080307 7124.206055 132.942749 5615.428711 133.101273 36550.554688 135.116623 15717.74707 144.080551 638067.6875 145.100998 31774.990234 147.116699 41832.511719 149.13237 29978.179688 157.101044 7252.455078 159.116577 52624.917969 161.106995 98066.820312 161.131958 42551.332031 163.147522 20522.724609 164.08194 10568.130859 173.132095 51830.03125 174.091522 7727.013184 175.147522 40384.074219 185.132645 16476.199219 187.147797 36695.632812 189.163651 15764.745117 191.085068 27270.113281 193.100998 16891.248047 199.147797 14396.438477 201.163651 25587.15625 203.179062 10140.80957 213.163666 20776.222656 214.200867 5376.597656 215.17923 24317.482422 217.195496 11571.456055 219.080322 8341.214844 221.304764 6464.037109 227.17981 25417.029297 252.066849 5580.827148 254.312927 5690.351562 257.225647 10596.689453 283.241394 272580.09375 301.251862 34434.214844 330.278198 76282.5625 340.168488 92285.953125 352.189148 5835.03418 443.332642 7707.569336 444.322815 6888.503418 461.248077 22028.568359 461.351288 512420.8125 461.420807 8162.274414 490.074615 6453.210938 611.90686 6282.660156 719.294617 6699.661621 END IONS BEGIN IONS TITLE=CCMSLIB00017426594 PEPMASS=443.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NO4S/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-29(26,27)28)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24H,4-14H2,1-3H3,(H,26,27,28)/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=YLEYQNDIPFTWGA-BDHKIMRESA-N PUBMED=progesterone_b2.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426594 SCANS=97 50.982601 3469.508057 51.009819 3495.022217 56.84272 4317.241211 78.680588 4195.331055 80.050049 8901.419922 81.070343 22311.076172 92.547691 9153.758789 92.553993 21172.904297 93.070236 11365.94043 95.08567 15318.47168 96.238113 4791.27832 105.07016 21302.253906 107.085541 16735.066406 108.044533 14711.155273 109.101311 11361.345703 117.069969 4610.658203 119.085411 15412.320312 121.101143 22194.857422 125.071129 43920.277344 126.021957 44740.738281 126.07431 9508.25293 131.084961 12985.097656 133.101074 24700.929688 135.116669 15461.048828 137.132614 6546.378418 142.097275 6122.904785 143.084824 6268.656738 144.080078 19251.939453 145.100845 16625.570312 147.116364 29977.90625 149.131897 22737.683594 159.0681 7278.110352 159.116516 34199.277344 161.132553 24396.294922 163.147232 11359.365234 171.11702 9322.303711 173.131973 31831.183594 174.090942 15253.12793 175.093445 5032.775879 175.14743 15005.910156 185.131989 6350.449219 187.148209 18798.316406 199.147476 7811.641113 200.155487 10629.301758 201.163269 12295.204102 203.179321 8779.223633 213.16301 20176.380859 215.17926 6280.408691 227.17807 10941.731445 253.17012 6532.585938 268.114471 7959.008301 269.117188 8775.591797 283.241241 112898.226562 284.244812 14126.913086 300.011536 5513.616699 300.134308 9715.584961 426.26593 208543.03125 443.20047 31142.296875 END IONS BEGIN IONS TITLE=CCMSLIB00017426595 PEPMASS=406.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3/c1-16(26-14-4-5-23(28)29)20-8-9-21-19-7-6-17-15-18(27)10-12-24(17,2)22(19)11-13-25(20,21)3/h16-22,26-27H,4-15H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21+,22+,24+,25-/m1/s1 INCHIAUX=AVYCQKFNYLKPAW-RULMVHMPSA-N PUBMED=progesterone_b2.mzML:scan:2164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426595 SCANS=98 55.054829 62325.140625 67.054893 281571.53125 69.034119 143980.28125 69.070686 56066.039062 79.054672 169050.5625 81.070473 739914.8125 83.085869 209543.296875 86.060532 711876.125 87.039642 79797.632812 87.044579 1188778.375 91.054512 82704.148438 92.547447 96300.726562 92.553299 228289.59375 93.070236 413282.28125 95.08593 1066185.625 95.091972 29233.068359 97.083199 51764.128906 97.101517 108689.664062 101.581833 58685.753906 101.899384 46608.449219 104.070839 1890041.125 105.070053 263913.03125 107.085823 580961.5625 109.101372 729364.8125 119.085564 386875.875 121.101288 817895.8125 121.109421 91663.304688 123.116821 374049.59375 124.416611 41947.679688 133.101227 294126.5 135.116806 688975.9375 137.132416 143568.078125 145.101059 77550.726562 145.338348 59278.019531 147.116806 403018.53125 149.132294 1381814.25 151.148376 52495.519531 159.116257 50561.976562 161.132141 535961.5 163.147568 621708.5 163.423676 52020.617188 173.132141 72150.453125 175.147812 924484.6875 177.163376 236515.671875 187.147858 74714.796875 189.16333 588508.25 201.163498 105669.867188 203.179001 367511.4375 215.17923 118231.328125 217.193787 71573.703125 229.19458 78452.507812 243.210892 83907.617188 259.241577 78563.382812 285.257721 565354.9375 406.220184 106373.234375 406.33075 16749835.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426596 PEPMASS=422.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO/c1-20(31)25-11-12-26-24-10-9-22-19-23(30-18-15-21-7-5-4-6-8-21)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,22-27,30H,9-19H2,1-3H3/t22?,23?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=BKPVFJKKUKPXBI-XVJZZDHWSA-N PUBMED=progesterone_b2.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426596 SCANS=99 59.289539 66392.390625 67.054787 279961.65625 69.07045 67295.0 79.054733 189533.25 81.070412 2781932.0 81.317093 64739.613281 83.086052 223397.984375 85.065323 220423.171875 91.054573 190751.8125 91.566788 68489.945312 92.553619 266692.3125 93.070396 640958.1875 95.085869 1618604.5 97.101646 98570.15625 105.070122 8321477.0 107.085648 1078890.0 109.101486 969579.125 117.070358 94163.515625 119.085587 626337.1875 121.039627 133782.0625 121.101334 948707.75 122.096443 4839838.0 123.116837 453156.03125 131.085464 563165.5 133.101013 840002.1875 135.116547 1210946.75 137.096161 172254.625 137.132278 81941.070312 138.065887 221798.15625 145.100922 938753.125 147.116623 1090050.0 149.132141 1264104.625 151.111679 195718.59375 157.100998 110782.734375 159.11644 835751.0625 161.132065 1159802.625 163.147781 969738.0625 165.127075 82965.554688 171.117188 118997.28125 173.132187 1080720.5 175.147629 909863.8125 177.127914 83192.609375 177.164078 220117.34375 179.143433 83037.53125 185.13266 163076.71875 187.147522 1158547.5 189.163635 591258.75 191.142929 209525.921875 199.14772 325040.75 201.163315 1131496.875 201.957977 84550.460938 203.178909 126554.679688 213.163101 358048.65625 215.179291 291004.3125 217.194534 179435.890625 219.174683 96632.765625 227.17868 476396.21875 241.195007 212529.09375 243.209061 179699.046875 257.226318 247557.09375 283.241333 5447578.0 283.273651 108142.195312 283.288635 111430.914062 301.25174 790535.5 348.621307 87174.171875 422.223907 160142.265625 422.341064 27116808.0 513.175598 76090.382812 END IONS BEGIN IONS TITLE=CCMSLIB00017426597 PEPMASS=422.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO/c1-20(31)25-11-12-26-24-10-9-22-19-23(30-18-15-21-7-5-4-6-8-21)13-16-28(22,2)27(24)14-17-29(25,26)3/h4-8,22-27,30H,9-19H2,1-3H3/t22?,23?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=BKPVFJKKUKPXBI-XVJZZDHWSA-N PUBMED=progesterone_b2.mzML:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426597 SCANS=100 50.47541 20082.390625 53.039551 26008.205078 55.055111 75947.789062 63.318802 19991.056641 67.054977 228020.5625 69.070503 117401.984375 69.678123 23802.800781 72.364143 24832.957031 77.039383 23787.626953 79.05484 318807.9375 81.070473 923958.0 81.074387 23145.371094 83.086052 107455.4375 91.054657 374515.75 92.553482 87533.390625 93.070297 756759.9375 93.07592 52697.789062 95.049599 51096.8125 95.085938 1001010.125 97.10157 136608.078125 102.048042 21903.84375 103.05471 47854.230469 105.070137 4855109.0 105.583443 44894.734375 107.085747 1065096.5 107.093117 40700.964844 109.064987 61946.941406 109.101379 840384.125 111.117172 33293.941406 115.054703 31609.302734 117.069969 323513.71875 119.079002 19488.369141 119.085587 1048379.1875 121.094063 26248.523438 121.101242 1091428.375 122.096443 3123754.5 123.080559 46818.949219 123.116753 354193.25 125.095627 27040.105469 128.062424 31015.445312 129.070068 138677.34375 131.085419 851929.375 131.850342 26828.402344 133.101013 1573608.125 135.116608 676098.9375 137.096054 101956.804688 137.132523 111950.929688 142.077805 30959.554688 143.085312 281613.28125 144.09346 71474.023438 145.101044 987812.9375 146.109024 32422.021484 147.107208 22068.113281 147.116577 1828321.375 149.096069 156539.390625 149.132309 791036.375 151.111694 203084.375 151.147552 51854.785156 157.10083 380870.21875 158.109238 57593.730469 159.105331 33469.207031 159.116562 2026983.0 161.095825 42649.160156 161.118637 56582.949219 161.132187 1328943.125 163.111679 58709.53125 163.147797 805051.625 163.161575 34515.003906 165.164352 49230.933594 171.116455 270157.125 173.132187 1726578.625 175.14798 576097.6875 175.162994 35922.371094 177.126862 50139.402344 177.163879 208997.921875 183.116531 45618.46875 185.132248 470208.71875 186.141083 71068.0625 187.147736 1089191.625 187.163895 59954.121094 189.163345 266099.0 191.178101 44264.460938 197.134644 33282.601562 198.140244 34216.15625 199.119522 37047.078125 199.147903 510272.5 200.155731 367923.71875 201.163345 490237.03125 203.142014 28811.214844 203.179321 307293.03125 213.163345 853942.75 214.171478 82113.765625 215.179169 307754.5625 227.178864 764085.4375 227.200317 43750.5625 228.187881 76227.109375 229.19487 43974.703125 231.17363 33229.582031 239.178055 46648.019531 241.194916 109638.773438 242.011032 28167.650391 243.211029 34475.605469 254.202652 74695.742188 255.210159 104645.71875 257.226257 107222.773438 273.257324 29179.699219 274.367889 28321.505859 283.208649 64320.574219 283.217743 44145.515625 283.241394 3008885.0 301.252747 146806.078125 315.55249 28307.869141 325.72171 30366.023438 422.224518 91902.023438 422.340881 12410775.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426598 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=OJIXZZOKQUXANX-XXISNLHBSA-N PUBMED=progesterone_b2.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426598 SCANS=101 52.02029 7046.516113 52.192581 5566.868652 55.05505 21003.578125 67.055038 52482.585938 69.07045 27755.953125 79.05481 81843.75 81.07045 185357.9375 83.085999 21749.957031 91.054649 116130.289062 92.551689 42495.824219 93.070297 192183.046875 95.049393 12514.415039 95.08593 203741.8125 97.0644 7864.985352 97.101479 27976.244141 99.202423 7031.794922 103.054626 22870.017578 105.063103 13987.392578 105.070107 237155.6875 106.065376 20533.214844 107.085709 228432.9375 109.0942 13048.217773 109.101372 182944.328125 109.108841 7597.602051 109.582321 11637.428711 114.037376 13420.327148 117.070107 62025.992188 119.085587 210236.15625 121.064812 1315887.25 121.101151 213343.390625 123.080139 9063.730469 123.116676 80500.679688 129.069855 22855.714844 131.085342 186378.875 133.092758 5896.155762 133.100983 342124.9375 135.116669 116986.859375 137.095901 21695.753906 137.132217 26442.876953 138.091095 401653.59375 143.085236 52923.722656 144.081009 12531.693359 144.093033 18880.052734 145.100922 217625.703125 147.107315 6755.030273 147.116516 397933.4375 147.128479 14809.183594 149.096146 34867.195312 149.132217 184685.984375 151.111755 40563.007812 151.147873 14120.324219 157.100998 96610.804688 158.109161 12324.209961 159.116562 421752.1875 160.042831 37274.859375 160.856598 5931.018066 161.132263 257296.84375 163.111237 11198.353516 163.147781 150188.421875 165.1633 7663.043945 171.116302 58185.894531 172.124191 9248.905273 173.132126 332334.71875 174.091141 28472.949219 175.112518 7859.07373 175.147766 120316.492188 176.763687 6637.984863 177.126938 13415.476562 177.163116 32029.957031 183.11673 7906.976074 184.125061 6470.895508 185.132065 113493.5625 186.139877 13545.217773 187.147873 227831.53125 187.164215 12479.011719 189.163437 54843.320312 189.49054 6053.039062 191.178757 9446.833008 199.147812 108956.460938 200.156158 67434.234375 201.163452 95095.265625 203.179306 68016.570312 213.163177 166034.71875 214.171127 15450.250977 215.178894 53535.902344 219.416351 6916.567383 227.178986 171218.328125 228.186584 12482.625977 241.194672 34210.855469 254.202438 14863.040039 255.210175 17075.570312 257.225647 17294.841797 265.133118 27018.140625 283.241302 637407.25 301.252014 23464.484375 332.431335 6390.40918 438.211884 25846.466797 438.230164 14034.061523 438.335602 2544994.25 438.459045 16644.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017426599 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=OJIXZZOKQUXANX-XXISNLHBSA-N PUBMED=progesterone_b2.mzML:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426599 SCANS=102 67.054832 26737.976562 69.273849 10447.783203 75.732162 11436.547852 79.054787 65330.101562 81.065514 19457.611328 81.070427 729072.625 81.075371 23139.033203 83.085716 13841.007812 91.054672 57898.441406 92.550636 85598.898438 93.070229 132929.234375 95.049248 17606.880859 95.085861 128431.25 97.101471 30632.947266 103.05439 19373.333984 105.07016 111128.4375 107.085808 118756.460938 109.101463 88207.453125 119.085388 89555.78125 121.039909 14307.915039 121.064819 722726.25 121.073624 25324.871094 121.101196 93547.640625 123.116951 47385.214844 131.085403 48423.289062 133.101028 117706.070312 135.116592 97062.804688 136.056305 27311.435547 138.066849 12987.974609 138.090988 226590.8125 145.101059 98694.664062 147.116608 132889.359375 149.132401 115643.257812 159.116455 121645.445312 161.132111 133394.0 163.147858 41138.738281 169.769928 13341.058594 171.116394 14382.493164 173.132019 124944.554688 175.147903 120844.882812 177.164124 17609.638672 185.13179 24544.730469 187.147827 169926.90625 189.163849 99679.882812 192.793671 14003.275391 199.148026 33925.675781 201.163773 108855.164062 203.179214 34927.921875 213.164062 48802.160156 215.178329 57930.902344 217.195282 26910.275391 220.19545 12782.251953 227.178696 82668.085938 255.210251 17857.386719 257.226471 39029.859375 281.628021 12196.741211 283.218201 22172.769531 283.241302 1162644.375 301.251556 82980.179688 311.958435 14434.546875 353.603973 13410.726562 438.335938 684595.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426600 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(31)25-10-11-26-24-9-6-21-18-22(30-17-14-20-4-7-23(32)8-5-20)12-15-28(21,2)27(24)13-16-29(25,26)3/h4-5,7-8,21-22,24-27,30,32H,6,9-18H2,1-3H3/t21?,22?,24-,25+,26-,27-,28-,29+/m0/s1 INCHIAUX=OJIXZZOKQUXANX-XXISNLHBSA-N PUBMED=progesterone_b2.mzML:scan:4395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426600 SCANS=103 51.470051 3698.454102 54.109989 4385.584961 56.666931 4158.42627 57.070572 4483.533203 67.054626 5269.199707 70.852654 4753.147461 81.070557 26927.994141 83.085808 6033.086426 88.09333 5159.88916 91.054398 8544.443359 92.548866 15410.176758 92.555107 12342.274414 93.070297 12005.604492 95.086197 24873.826172 96.089119 7604.593262 102.931824 5445.524902 105.070007 35132.378906 106.07341 15085.073242 107.085892 29129.894531 108.088966 10407.894531 109.101311 14628.44043 110.06015 36170.210938 111.063477 10444.59082 117.069763 15118.569336 119.08532 18912.419922 120.088623 9594.037109 121.039413 11142.841797 121.10067 11408.667969 123.116791 14553.662109 131.085251 22765.712891 132.088715 13602.758789 133.100815 40578.011719 134.10408 23085.314453 135.116257 21062.039062 136.119705 7444.196777 137.095856 7250.162109 138.065979 11513.852539 139.069321 5674.964355 143.085571 9119.246094 145.100845 29949.966797 146.104126 16221.832031 147.116623 45252.410156 148.119629 29106.888672 149.132858 5800.272461 157.10112 11659.919922 158.10434 6612.85498 159.116714 30237.474609 160.119919 22655.863281 161.132217 21927.708984 162.135559 12354.00293 163.147446 11607.123047 171.117264 7076.347656 173.132187 15134.707031 174.135406 17462.462891 175.148148 6385.525879 176.150711 6123.060547 178.56575 7794.130859 185.131622 7241.762207 186.135529 7222.877441 187.14769 17194.226562 187.283035 5209.707031 188.150513 14989.867188 189.16304 6733.740234 199.147522 7306.259277 200.152145 14869.282227 201.161835 14973.136719 202.166458 7142.308105 213.163101 15963.243164 214.167114 23690.412109 215.179001 12041.014648 216.182098 12911.056641 227.178848 7745.449219 228.130829 5407.044434 228.18187 16630.623047 255.208069 8435.629883 256.212616 6224.264648 271.242004 5851.458008 272.245911 13753.694336 281.519745 5703.70166 284.244263 5734.96582 297.256683 25919.796875 298.26001 76183.382812 306.114929 5506.744141 360.972992 5764.697266 380.011139 5993.785156 439.343109 302473.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017426601 PEPMASS=443.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NO4S/c1-15(24-12-13-29(26,27)28)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24H,4-14H2,1-3H3,(H,26,27,28)/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=ZDVIYUYPEQZDHN-IQVSZQIHSA-N PUBMED=progesterone_b2.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426601 SCANS=104 50.982601 3469.508057 51.009819 3495.022217 56.84272 4317.241211 78.680588 4195.331055 80.050049 8901.419922 81.070343 22311.076172 92.547691 9153.758789 92.553993 21172.904297 93.070236 11365.94043 95.08567 15318.47168 96.238113 4791.27832 105.07016 21302.253906 107.085541 16735.066406 108.044533 14711.155273 109.101311 11361.345703 117.069969 4610.658203 119.085411 15412.320312 121.101143 22194.857422 125.071129 43920.277344 126.021957 44740.738281 126.07431 9508.25293 131.084961 12985.097656 133.101074 24700.929688 135.116669 15461.048828 137.132614 6546.378418 142.097275 6122.904785 143.084824 6268.656738 144.080078 19251.939453 145.100845 16625.570312 147.116364 29977.90625 149.131897 22737.683594 159.0681 7278.110352 159.116516 34199.277344 161.132553 24396.294922 163.147232 11359.365234 171.11702 9322.303711 173.131973 31831.183594 174.090942 15253.12793 175.093445 5032.775879 175.14743 15005.910156 185.131989 6350.449219 187.148209 18798.316406 199.147476 7811.641113 200.155487 10629.301758 201.163269 12295.204102 203.179321 8779.223633 213.16301 20176.380859 215.17926 6280.408691 227.17807 10941.731445 253.17012 6532.585938 268.114471 7959.008301 269.117188 8775.591797 283.241241 112898.226562 284.244812 14126.913086 300.011536 5513.616699 300.134308 9715.584961 426.26593 208543.03125 443.20047 31142.296875 END IONS BEGIN IONS TITLE=CCMSLIB00017426602 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=VVIBKJPBCHNBJT-AHEUAYEZSA-N PUBMED=progesterone_b2.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426602 SCANS=105 55.055168 14630.762695 64.842789 7890.860352 67.054787 27940.810547 69.070709 21644.072266 70.293373 8392.941406 79.05481 64218.714844 79.086029 10086.003906 81.070473 207627.890625 81.074944 18688.896484 83.086082 13156.939453 86.096901 153481.265625 91.054573 62126.839844 92.552559 69769.625 93.070374 103762.96875 95.085953 166642.65625 95.091568 15937.650391 97.101677 23767.072266 105.070168 172643.5625 107.085739 150631.125 109.101334 109731.070312 117.07032 45935.703125 119.085609 189738.65625 121.101242 158318.890625 123.116707 48787.46875 129.070389 17749.025391 131.085403 134500.453125 132.065323 33048.367188 132.101837 315217.03125 133.100983 270582.3125 135.116669 115522.960938 137.096054 13953.753906 137.132828 20629.666016 143.085785 30594.650391 144.080856 68940.578125 144.090973 10194.09375 145.100861 142881.703125 147.116577 285288.5625 149.09613 32723.132812 149.132339 163586.4375 151.111923 32042.865234 151.14772 16879.429688 155.409286 10777.039062 157.075974 12995.588867 157.100891 75175.5625 158.108932 18429.734375 159.116592 313841.5625 161.13237 212766.21875 163.112289 19283.226562 163.147751 166162.609375 165.163559 12764.53125 171.116302 48827.476562 173.132187 319081.96875 173.146835 13129.999023 175.147797 118671.984375 177.163712 27917.109375 185.132416 98387.046875 186.140961 15858.262695 187.147888 203398.671875 189.163635 46682.628906 197.131943 12478.732422 198.771072 12894.674805 199.147858 93968.34375 200.155792 54967.792969 201.16394 92102.476562 203.17868 75632.023438 213.16333 168722.3125 214.171341 11493.066406 215.178558 76028.578125 227.178833 202488.671875 228.187668 12618.411133 241.195053 22133.824219 255.212021 19752.865234 257.226807 14672.454102 262.134888 23278.882812 272.119598 26054.515625 283.213837 16381.131836 283.241364 980153.75 290.128265 13960.695312 291.475189 10344.741211 301.252777 46640.503906 401.252869 11356.048828 417.061127 12274.78125 432.221161 34837.421875 432.294098 20928.935547 432.348328 596862.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426603 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=VVIBKJPBCHNBJT-AHEUAYEZSA-N PUBMED=progesterone_b2.mzML:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426603 SCANS=106 60.090408 23292.777344 60.721729 27085.748047 65.546631 36781.386719 67.054893 82855.671875 69.070557 31787.111328 71.59314 27555.941406 79.054764 94021.242188 81.066772 30639.326172 81.070541 365145.25 83.086037 80764.46875 85.065376 56607.21875 86.096939 1668952.125 89.370949 27115.152344 91.054848 52508.257812 92.553482 198366.921875 93.070374 203040.6875 94.105873 31076.408203 95.085922 656342.0 97.101357 48551.566406 105.070282 210746.4375 107.085747 398704.84375 109.101418 457348.0 116.106361 29541.59375 117.070152 34332.644531 119.085663 354187.1875 121.101212 496353.34375 123.116837 167307.5 131.085419 184814.03125 132.101761 2773819.75 133.10112 331575.5625 135.116684 626437.375 137.095779 84269.625 137.131958 51958.304688 145.100998 429038.5 147.116608 511357.78125 149.132309 537696.625 151.111664 151199.8125 157.101242 47042.84375 158.676682 41026.710938 159.116577 530140.6875 161.132233 542979.4375 163.147766 497569.75 165.126785 105857.703125 173.132294 548977.5 175.147858 351123.53125 177.126984 63849.132812 177.163376 147164.171875 179.119049 32900.945312 179.143158 52109.800781 185.132217 53906.453125 187.147888 522240.40625 189.163773 179859.171875 190.697433 35825.328125 191.142639 133961.28125 199.148071 105473.617188 201.1633 720168.3125 203.179642 74834.648438 205.158859 105342.1875 213.163254 186976.40625 215.178986 102991.84375 217.195221 86529.585938 219.174301 113377.015625 227.178558 363694.28125 241.194382 128840.9375 243.209732 101976.6875 255.210144 102622.367188 257.225861 179618.328125 283.209259 48824.976562 283.241425 1893639.75 283.273285 52545.65625 301.251953 408800.21875 386.341003 86826.601562 432.346436 8884568.0 465.274994 40408.792969 807.291931 38649.082031 884.657227 41986.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017426604 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-16(2)14-24(25(30)31)28-17(3)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=VVIBKJPBCHNBJT-AHEUAYEZSA-N PUBMED=progesterone_b2.mzML:scan:2142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426604 SCANS=107 54.569839 69336.398438 55.055 106380.140625 58.79829 58783.148438 67.054832 284636.90625 69.070396 233244.65625 79.054657 354343.1875 81.070396 1244125.75 83.085953 170663.03125 84.334297 74955.734375 86.096939 1530347.5 91.054703 489559.71875 92.547089 175575.4375 92.553299 474231.0 93.070267 1083824.25 95.085876 1411704.75 97.101372 158268.125 102.939247 76271.398438 105.070152 1358671.625 107.085762 1441727.875 109.101387 1073769.0 117.069679 397208.78125 119.085533 1508298.875 121.101173 1642778.0 121.108467 47026.839844 123.080467 130660.53125 123.116753 507488.59375 124.702553 74485.125 129.069611 156407.328125 131.085297 1220425.0 132.101715 3054175.5 133.100967 2456433.0 135.116623 916868.1875 137.095734 129972.796875 137.132034 237235.8125 143.085648 429288.4375 144.093231 131323.015625 145.100922 1443956.5 147.107605 49694.355469 147.116547 3050472.5 147.128479 138638.609375 149.096161 207931.125 149.132217 1723419.5 151.111603 461465.125 157.100983 697313.1875 159.103134 143867.671875 159.116516 3217546.75 161.132034 2066763.5 161.144791 118350.710938 163.112259 106183.3125 163.147614 1413947.75 165.1259 97193.59375 165.163849 171020.328125 171.115997 421590.5 173.132263 3029347.75 175.112091 88112.304688 175.14769 1143059.5 177.163788 293616.34375 185.132202 708661.625 186.140686 162496.90625 187.147812 1781616.0 189.163376 416605.96875 199.14772 894194.1875 200.155548 323632.25 201.163162 725542.4375 203.17897 495140.9375 213.163284 1863842.75 214.1716 91064.351562 215.179382 496303.0 227.178879 1243834.75 241.194427 229184.125 254.20256 128795.710938 255.210556 173510.5 257.225342 174518.140625 283.241333 9001857.0 290.128204 123194.5625 301.25119 472626.375 339.378754 78479.25 342.567444 88854.328125 432.284912 96091.90625 432.346527 6814809.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426605 PEPMASS=405.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CC(N)=O)C(=O)O)CCC12 INCHI=InChI=1S/C23H36N2O4/c1-22-9-7-14(26)11-13(22)3-4-15-16-5-6-19(23(16,2)10-8-17(15)22)25-18(21(28)29)12-20(24)27/h3,14-19,25-26H,4-12H2,1-2H3,(H2,24,27)(H,28,29)/t14-,15?,16?,17?,18?,19?,22?,23?/m0/s1 INCHIAUX=MZNIMVWSBKRBQQ-AJNFMNIFSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426605 SCANS=108 55.054939 8790.418945 60.045059 7773.938965 67.054916 49624.515625 69.070213 17418.140625 74.02401 27962.673828 74.02742 5056.704102 79.054718 59043.902344 80.800827 5314.113281 81.070427 213623.921875 87.050484 7480.032715 87.055748 140302.765625 88.03978 13131.508789 91.054718 120712.875 91.690079 5356.398438 92.548111 12009.949219 92.554283 19734.054688 93.070328 134913.125 93.287697 5287.253418 95.049362 7296.548828 95.080261 9686.616211 95.085907 120117.679688 97.065033 14168.036133 97.101143 8968.948242 101.316757 6803.412598 103.054497 6051.985352 105.063217 11755.973633 105.070122 217227.5625 107.085709 165663.671875 109.064613 14344.230469 109.101311 83351.71875 114.05513 14263.535156 116.034393 34856.03125 117.07 117629.015625 119.08551 165075.546875 121.093239 10951.916016 121.101196 136330.359375 123.080437 6575.842285 123.116867 60329.703125 128.061996 8328.71582 129.069565 27273.306641 130.077118 20225.175781 131.075897 13598.963867 131.085358 202181.09375 133.060623 475202.21875 133.100983 496633.78125 133.109543 7776.237305 133.116028 8507.744141 135.116562 138054.265625 136.017334 6354.233887 137.132568 11926.466797 143.085419 64489.761719 144.093048 25111.541016 145.100922 649935.3125 145.110352 9263.473633 145.113007 12642.886719 147.116516 498601.5625 147.133698 9356.060547 149.132339 67760.632812 151.111206 24247.853516 157.100922 93694.273438 159.116531 694627.8125 159.126892 10059.408203 161.132111 150140.875 163.111435 97524.648438 171.116379 69200.296875 173.117661 10493.0 173.132156 154615.9375 175.147507 50910.09375 177.126816 14715.983398 183.116241 10139.217773 185.132141 100249.5625 187.147659 58195.625 189.163254 41263.613281 197.132141 21626.097656 199.147736 135212.34375 201.164154 7324.73877 211.14743 18147.533203 213.163254 147859.9375 213.183395 8493.820312 215.178848 14777.953125 225.163605 8537.844727 227.179077 29682.931641 229.960693 6537.467285 253.194031 79745.203125 255.210052 590127.3125 271.204742 18342.835938 273.222504 12078.887695 305.302948 6558.088379 346.236755 1165975.375 359.268433 139691.21875 388.245453 29465.882812 405.273712 3116191.0 405.383057 22019.765625 END IONS BEGIN IONS TITLE=CCMSLIB00017426606 PEPMASS=348.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(=O)O)CCC12 INCHI=InChI=1S/C21H33NO3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(22-12-19(24)25)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3,(H,24,25)/t14-,15?,16?,17?,18?,20?,21?/m0/s1 INCHIAUX=AVNJWHXVQCADSL-HFMUPVQQSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426606 SCANS=109 52.650452 3754.804443 56.278889 4261.341797 66.110489 3893.489502 67.054733 17202.011719 76.039917 46002.050781 79.054733 15057.460938 81.070396 78501.289062 91.054657 29195.947266 92.546089 6177.214844 92.552612 43595.296875 93.070229 44772.917969 95.085999 42017.054688 97.174988 4557.54541 102.703117 4375.72168 105.070152 56977.746094 107.08577 61274.160156 109.101501 29996.007812 117.069939 34659.824219 119.085457 48859.1875 121.101181 53035.246094 123.116783 19201.166016 125.704292 4685.797363 130.077316 8698.975586 131.085495 65635.625 133.101028 193600.4375 135.116531 57670.210938 137.132141 5735.428711 143.085114 22683.925781 144.093353 6510.568848 145.100937 272984.53125 147.116531 190713.015625 149.132324 29148.498047 151.111618 14596.333008 157.101135 34800.175781 159.103317 12399.960938 159.116501 290136.0625 161.132111 68284.773438 163.111343 41356.128906 163.148865 5302.257812 171.116455 22401.527344 171.667862 4565.467773 173.132111 62573.785156 175.147568 22236.878906 185.132019 34850.300781 187.148026 25606.955078 189.163528 15822.333984 199.147644 59969.050781 202.969482 11140.279297 204.972595 9609.708984 213.163162 63224.316406 215.178589 10422.443359 223.883957 6175.038574 227.178925 15541.835938 253.193481 10560.28125 255.20993 298904.28125 271.205292 20110.527344 281.570068 5592.087402 302.245941 10606.617188 329.381683 5163.059082 348.252411 1131403.875 447.136871 5146.833008 454.370789 5179.162598 718.679077 9766.820312 END IONS BEGIN IONS TITLE=CCMSLIB00017426607 PEPMASS=406.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CC(=O)O)C(=O)O)CCC12 INCHI=InChI=1S/C23H35NO5/c1-22-9-7-14(25)11-13(22)3-4-15-16-5-6-19(23(16,2)10-8-17(15)22)24-18(21(28)29)12-20(26)27/h3,14-19,24-25H,4-12H2,1-2H3,(H,26,27)(H,28,29)/t14-,15?,16?,17?,18?,19?,22?,23?/m0/s1 INCHIAUX=AUARMYJKHGLLTA-AJNFMNIFSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426607 SCANS=110 61.642101 7786.28125 67.054817 37398.574219 69.070427 9901.750977 74.024239 34362.679688 79.054741 27337.335938 81.070473 151398.59375 82.073959 22689.980469 87.055527 66764.796875 88.039627 33722.929688 91.054779 72306.132812 92.058418 10266.69043 92.549553 37038.269531 93.070267 100412.515625 94.073479 13619.451172 95.085999 76169.0 96.08918 13522.420898 97.065163 9124.00293 101.567833 9254.529297 102.452133 9253.211914 105.070122 156930.921875 106.073418 32240.332031 107.085716 118731.289062 108.088638 21471.160156 109.101311 82535.101562 110.10437 14768.15625 114.111778 7835.546875 115.351067 10353.086914 116.034081 55203.582031 116.070663 12816.642578 117.070053 67683.039062 118.073303 18436.0 119.085472 109388.125 120.088814 29451.763672 121.101143 104418.421875 122.10453 29607.685547 123.07962 8127.337891 123.116783 33443.394531 127.539467 8409.515625 129.070084 11878.606445 130.078018 10820.392578 131.085327 136893.421875 132.089035 32733.283203 133.050552 15648.676758 133.060547 263674.90625 133.100937 332110.09375 134.044586 167353.296875 134.064392 62303.851562 134.104385 98932.453125 135.116318 115064.414062 136.119705 33309.75 141.540405 8745.37793 143.085556 33566.367188 144.092316 12817.416992 145.089264 22036.238281 145.100952 503762.40625 146.104233 157663.359375 147.116547 380147.6875 147.128357 18853.898438 148.11998 118555.453125 149.132217 56146.933594 150.13588 12123.472656 151.111252 24031.220703 157.101074 65585.132812 158.10437 16994.015625 159.103104 19707.820312 159.116531 496498.875 160.119812 185012.21875 161.132294 115335.773438 162.135666 38983.828125 163.111313 94820.0625 164.114883 36160.367188 171.116501 47141.265625 172.119568 18825.929688 173.13205 90648.859375 174.135437 45681.578125 175.147781 43817.882812 176.151276 13187.173828 177.127731 11014.581055 185.131851 68109.945312 186.136307 47564.136719 187.148117 38230.117188 188.150131 14410.649414 189.163834 23081.005859 199.147659 101854.976562 200.151001 67104.59375 213.163177 126105.046875 214.166977 63518.019531 226.519287 10223.052734 227.177719 18465.009766 228.182053 18698.525391 253.194534 28475.267578 254.198029 44501.042969 255.210022 350981.15625 255.230728 8790.458984 256.213409 287283.03125 271.205566 13444.439453 303.126373 8751.883789 337.177704 8958.647461 346.237122 90713.140625 347.240051 652202.9375 347.272949 11526.388672 360.27356 81062.632812 378.226532 9274.00293 388.228973 30651.951172 389.250214 14245.649414 406.276001 2552761.5 776.072571 10529.75 839.958923 10640.027344 END IONS BEGIN IONS TITLE=CCMSLIB00017426608 PEPMASS=454.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccc(O)cc3)C(=O)O)CCC12 INCHI=InChI=1S/C28H39NO4/c1-27-13-11-20(31)16-18(27)5-8-21-22-9-10-25(28(22,2)14-12-23(21)27)29-24(26(32)33)15-17-3-6-19(30)7-4-17/h3-7,20-25,29-31H,8-16H2,1-2H3,(H,32,33)/t20-,21?,22?,23?,24?,25?,27?,28?/m0/s1 INCHIAUX=OELJDHDWKBUDRE-NPNZAGFHSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426608 SCANS=111 63.099602 4555.478027 63.711571 4792.366699 65.247971 6177.037109 67.054962 10168.097656 70.065567 13194.566406 75.229507 4455.477051 79.054802 7617.85498 81.070396 34699.527344 83.292686 5674.427246 86.242241 6412.333008 90.037621 33812.453125 91.054581 27508.3125 92.548363 8093.250488 92.55439 15109.126953 93.070198 23884.847656 93.585083 5532.353027 95.085907 28202.287109 100.021782 14316.322266 102.037529 7225.322266 104.053001 13690.80957 105.070091 47257.894531 107.085823 36793.613281 109.101372 22788.664062 117.069923 21981.982422 118.032013 15405.422852 119.04882 7009.631836 119.085442 42223.449219 121.101357 28701.355469 123.043823 15163.332031 123.11673 14645.37793 128.531769 5171.368652 129.069626 6736.189453 131.085052 37353.238281 132.047607 12386.993164 133.100906 109152.03125 135.116943 31363.091797 136.0755 39461.738281 143.085281 17749.140625 145.100906 92372.273438 147.043686 10801.642578 147.116379 65517.824219 149.132782 16136.275391 150.058105 84056.265625 151.111725 12494.636719 157.100616 39181.246094 159.116623 118474.484375 161.132172 27172.025391 162.058517 7797.160645 163.111191 16259.833008 165.054291 54996.40625 166.085098 8322.267578 171.116272 32205.414062 173.131607 30908.236328 175.147476 11981.226562 177.128418 5660.834961 182.080887 55143.691406 184.124008 8005.499023 185.132294 38665.152344 187.147797 11608.921875 189.163589 7637.359375 197.133484 7070.865234 199.147507 51789.402344 201.163651 9263.973633 211.148376 5877.091309 213.163422 72568.9375 215.179443 11812.636719 227.179184 13876.039062 239.179001 10077.577148 241.194641 55484.082031 255.21051 51785.582031 257.246582 5915.319824 263.227539 6203.280273 269.188171 7755.864746 270.322113 6275.147949 287.200836 10284.9375 290.246521 5792.41748 299.94754 5504.212402 304.226349 9925.993164 305.210205 45230.757812 314.246124 51379.71875 342.24173 246713.828125 348.234192 11991.583984 376.230103 115568.210938 394.23996 6851.380859 394.454437 5754.404297 402.261841 14706.142578 404.224854 65025.609375 408.289673 27575.302734 418.240387 69004.554688 436.250916 10334.936523 454.259216 467059.375 454.296814 306825.34375 694.55304 6176.825684 721.347473 7543.274414 722.066223 7461.671387 940.725891 8266.727539 END IONS BEGIN IONS TITLE=CCMSLIB00017426609 PEPMASS=426.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(Nc3cc(C(=O)O)ccc3O)CCC12 INCHI=InChI=1S/C26H35NO4/c1-25-11-9-17(28)14-16(25)4-5-18-19-6-8-23(26(19,2)12-10-20(18)25)27-21-13-15(24(30)31)3-7-22(21)29/h3-4,7,13,17-20,23,27-29H,5-6,8-12,14H2,1-2H3,(H,30,31)/t17-,18?,19?,20?,23?,25?,26?/m0/s1 INCHIAUX=PFSAOLGCWIPNLI-LPGHLATGSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426609 SCANS=112 51.255989 72511.898438 61.226971 72243.078125 67.054817 306615.6875 67.247658 78916.609375 69.070541 136998.75 74.610001 70185.789062 78.189888 70254.648438 79.054916 472218.0625 81.07045 1817040.75 90.218468 75493.90625 91.054626 1060327.75 92.5495 322339.78125 92.630562 74829.929688 93.070297 1176078.5 95.08123 74949.078125 95.085983 805744.4375 97.065041 157571.578125 97.116814 87682.882812 99.132294 100102.546875 101.557922 67955.96875 102.129021 72262.234375 105.070122 2060501.125 107.085663 1398735.5 109.065071 73628.359375 109.101357 786970.0 117.070084 973341.1875 119.085602 1479705.5 121.101158 1095376.25 121.6716 92982.398438 123.116943 403346.28125 129.069794 212410.625 130.077713 169253.59375 131.085327 1479414.75 133.100983 3898122.5 135.116623 1096456.125 136.039017 857254.6875 143.085159 557946.75 144.093231 213987.65625 145.100952 5543766.0 145.113129 109548.4375 147.116562 4115455.25 147.332397 73403.734375 148.432083 79419.40625 149.132248 398078.125 151.111099 268328.0625 153.562759 83452.601562 154.049622 3235969.5 157.100861 817502.6875 159.116547 5916469.0 161.132187 1360467.125 163.111404 983685.5 171.116562 538473.9375 173.132248 1411459.875 174.055084 87152.0625 175.14827 413124.40625 185.131805 680902.1875 187.147659 518237.15625 189.163498 186889.90625 192.065598 98306.234375 199.147888 1304074.375 199.744263 85546.703125 201.164169 122884.148438 213.163498 1317470.25 215.179428 93506.664062 227.179214 296398.28125 246.766098 91069.789062 255.170471 100068.617188 255.210129 5973939.0 259.767242 86099.195312 273.220428 183545.078125 377.00882 86524.140625 426.262787 9865615.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426610 PEPMASS=447.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(=N)NCCCC(N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29-23(27)28-13-3-4-20(26)22(31)32/h5,16-21,30H,3-4,6-14,26H2,1-2H3,(H,31,32)(H3,27,28,29)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1 INCHIAUX=OHYAKDLELNKHIS-DDUJLKQJSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426610 SCANS=113 53.554379 4198.305176 58.685589 4395.006836 60.056271 18005.130859 67.054962 6067.74707 70.062073 6850.805176 70.065826 158021.296875 71.049583 5960.3125 72.056213 4343.475586 72.081482 67974.5625 79.054741 10910.830078 81.07048 24957.730469 86.962471 4890.649414 91.054703 12705.65332 92.548241 8138.735352 92.554337 15719.714844 93.070168 15715.365234 95.085678 11859.830078 97.076347 37519.789062 98.060516 19781.371094 105.07003 26357.380859 107.085762 17880.369141 109.101059 8942.40625 112.087067 102164.890625 113.070908 12250.070312 114.102768 197463.484375 115.086441 6862.09668 116.070732 105717.476562 117.070038 14175.658203 119.085487 16274.96875 121.101463 15142.625977 130.097427 106449.359375 131.085403 23232.201172 133.101135 51941.265625 135.116837 13434.748047 145.101013 68268.109375 147.116547 41661.273438 149.023422 8433.436523 157.100845 11538.748047 158.092178 212717.5 159.116699 74722.882812 161.131973 10888.913086 163.110992 6378.543945 173.132767 9307.261719 185.133011 9724.6875 189.164062 6673.626465 199.147598 11224.610352 213.16391 12388.155273 240.61055 6164.894531 243.574249 5404.581055 255.210785 26742.238281 290.247986 5721.414551 333.054108 5638.340332 342.278717 9614.75293 344.293365 78485.851562 347.233948 5565.328125 358.729065 4866.143555 387.299683 11625.329102 388.28363 203204.34375 401.327148 17259.494141 403.342682 13396.750977 429.130371 6020.083496 429.321686 25918.519531 447.332092 731829.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426611 PEPMASS=419.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCCC(N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O3/c1-24-12-10-17(28)15-16(24)6-7-18-19-8-9-22(25(19,2)13-11-20(18)24)27-14-4-3-5-21(26)23(29)30/h6,17-22,27-28H,3-5,7-15,26H2,1-2H3,(H,29,30)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1 INCHIAUX=FWNRQQUCBUOKCB-UUSOXFGISA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426611 SCANS=114 50.028488 4136.164551 51.198399 4678.550293 54.110611 4080.979004 57.18343 4188.448242 67.054802 16051.239258 72.403671 5138.009766 79.054771 16064.305664 81.070518 55662.007812 84.081284 279785.3125 91.054749 33843.199219 92.54744 10911.151367 92.553009 26193.253906 93.070259 28896.726562 95.085899 33012.226562 100.548111 4920.458984 105.070084 66038.640625 107.085716 46174.605469 109.101418 26601.757812 112.075821 8731.192383 117.070061 34910.417969 119.085571 47005.757812 121.10112 28911.150391 123.116867 14336.72168 129.069748 9676.431641 129.102066 17590.183594 130.086121 217451.84375 130.100449 6102.366211 131.085159 50733.171875 133.101044 105591.882812 135.116714 28906.583984 143.085266 13100.098633 145.100998 145193.609375 147.116669 98617.664062 149.132233 17172.363281 151.111176 8526.961914 157.100677 20027.105469 159.116547 163168.171875 159.128998 10605.398438 161.132278 37382.148438 163.112244 24432.734375 171.116531 21578.484375 173.131699 38650.417969 175.147873 12767.152344 180.675079 6087.227051 185.131805 21108.882812 187.147934 15361.617188 189.164261 7588.137695 199.147598 35934.816406 213.163498 38818.6875 227.178589 6647.614746 255.210541 77482.28125 290.246704 36998.90625 296.054871 5605.632812 327.161377 6165.665039 328.071228 5508.92627 356.29483 8306.269531 383.303467 6265.294434 401.31546 94952.898438 402.299408 90300.28125 419.325714 1017475.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426612 PEPMASS=438.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccccc3)C(=O)O)CCC12 INCHI=InChI=1S/C28H39NO3/c1-27-14-12-20(30)17-19(27)8-9-21-22-10-11-25(28(22,2)15-13-23(21)27)29-24(26(31)32)16-18-6-4-3-5-7-18/h3-8,20-25,29-30H,9-17H2,1-2H3,(H,31,32)/t20-,21?,22?,23?,24?,25?,27?,28?/m0/s1 INCHIAUX=RCAATINEXHTIMH-NPNZAGFHSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426612 SCANS=115 53.92923 7532.404297 64.002731 8583.740234 67.05481 42261.484375 69.070473 10392.134766 72.998108 9373.880859 78.610046 10030.507812 79.054771 48552.175781 79.82605 9312.713867 80.554207 8930.131836 81.070343 153713.578125 91.054626 94781.515625 92.549606 28362.5 92.555496 22015.027344 93.070396 105634.570312 95.049423 10898.893555 95.08577 86060.398438 96.779503 9219.458008 97.860268 9506.43457 103.054199 19989.578125 105.07016 162307.90625 107.049309 11937.397461 107.085747 111609.21875 109.101448 67552.445312 112.88636 13100.866211 117.069977 105771.773438 119.085678 133109.265625 120.080811 601313.8125 121.101181 91800.4375 123.116966 35336.597656 129.069901 13995.341797 130.078156 13238.598633 131.049713 12736.533203 131.085388 156760.65625 133.091232 20113.785156 133.101044 307057.34375 135.116577 96618.804688 143.085251 51739.871094 144.093002 25128.777344 145.100967 481116.25 147.116501 294773.0625 149.06044 16580.421875 149.132385 46463.589844 152.432846 11305.041016 157.100906 67306.117188 159.103088 18418.863281 159.116531 507567.28125 161.131927 107428.125 163.11142 71090.578125 166.071487 15643.46582 166.085968 628814.0 171.117111 53656.5 173.131882 100892.070312 175.147827 31566.355469 177.127258 13620.207031 185.132523 68224.96875 187.147949 36849.535156 189.163269 23684.925781 199.147659 104197.78125 213.163254 106767.148438 237.607101 11066.099609 255.182999 18420.445312 255.210037 369811.21875 273.221344 13038.822266 291.402924 12025.417969 350.787079 13680.275391 369.77774 11570.25 392.295013 79945.890625 438.299316 1851992.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426613 PEPMASS=419.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCCN)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O3/c1-24-12-10-17(28)15-16(24)6-7-18-19-8-9-22(25(19,2)13-11-20(18)24)27-21(23(29)30)5-3-4-14-26/h6,17-22,27-28H,3-5,7-15,26H2,1-2H3,(H,29,30)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1 INCHIAUX=ZXWWBEQYMPYDMF-UUSOXFGISA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426613 SCANS=116 50.028488 4136.164551 51.198399 4678.550293 54.110611 4080.979004 57.18343 4188.448242 67.054802 16051.239258 72.403671 5138.009766 79.054771 16064.305664 81.070518 55662.007812 84.081284 279785.3125 91.054749 33843.199219 92.54744 10911.151367 92.553009 26193.253906 93.070259 28896.726562 95.085899 33012.226562 100.548111 4920.458984 105.070084 66038.640625 107.085716 46174.605469 109.101418 26601.757812 112.075821 8731.192383 117.070061 34910.417969 119.085571 47005.757812 121.10112 28911.150391 123.116867 14336.72168 129.069748 9676.431641 129.102066 17590.183594 130.086121 217451.84375 130.100449 6102.366211 131.085159 50733.171875 133.101044 105591.882812 135.116714 28906.583984 143.085266 13100.098633 145.100998 145193.609375 147.116669 98617.664062 149.132233 17172.363281 151.111176 8526.961914 157.100677 20027.105469 159.116547 163168.171875 159.128998 10605.398438 161.132278 37382.148438 163.112244 24432.734375 171.116531 21578.484375 173.131699 38650.417969 175.147873 12767.152344 180.675079 6087.227051 185.131805 21108.882812 187.147934 15361.617188 189.164261 7588.137695 199.147598 35934.816406 213.163498 38818.6875 227.178589 6647.614746 255.210541 77482.28125 290.246704 36998.90625 296.054871 5605.632812 327.161377 6165.665039 328.071228 5508.92627 356.29483 8306.269531 383.303467 6265.294434 401.31546 94952.898438 402.299408 90300.28125 419.325714 1017475.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426614 PEPMASS=419.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCC(N)=O)C(=O)O)CCC12 INCHI=InChI=1S/C24H38N2O4/c1-23-11-9-15(27)13-14(23)3-4-16-17-5-7-20(24(17,2)12-10-18(16)23)26-19(22(29)30)6-8-21(25)28/h3,15-20,26-27H,4-13H2,1-2H3,(H2,25,28)(H,29,30)/t15-,16?,17?,18?,19?,20?,23?,24?/m0/s1 INCHIAUX=TYJNLYNEKXEVMN-RBICDCNESA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426614 SCANS=117 67.054832 9041.056641 79.054466 4462.999023 81.070442 28418.888672 84.040047 6771.428711 84.044823 42000.542969 85.028816 6149.065918 86.953941 4607.533691 91.054543 17915.738281 92.547867 11435.382812 92.554131 28294.746094 93.070084 18999.472656 95.085648 15627.521484 102.054916 9661.630859 105.070084 28640.353516 107.085533 18063.025391 109.101288 15541.078125 117.069832 9773.767578 119.085274 21773.470703 121.101128 14240.356445 130.049698 177334.640625 130.085999 10306.925781 131.08522 20502.945312 133.100998 48936.929688 135.116638 14533.455078 145.100922 79937.164062 147.075912 39455.722656 147.116486 47340.625 148.629333 4622.82373 149.131851 7818.990723 157.100266 13953.235352 159.11647 74678.640625 161.132126 15807.628906 163.111435 12204.287109 169.196777 5251.894531 171.116455 7004.930176 173.131714 11920.061523 181.848495 5759.5 185.131393 7713.538086 193.469498 5722.289551 199.147766 16349.94043 213.163071 18020.201172 247.50061 4978.046387 255.209702 52589.710938 290.25 7020.682129 373.239197 7348.966309 373.283478 39991.742188 402.262848 6951.317383 419.288452 564887.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426615 PEPMASS=362.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C22H35NO3/c1-13(20(25)26)23-19-7-6-17-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)3/h4,13,15-19,23-24H,5-12H2,1-3H3,(H,25,26)/t13?,15-,16?,17?,18?,19?,21?,22?/m0/s1 INCHIAUX=RVJPVYUUKLYMJW-ZWEBVSKBSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426615 SCANS=118 54.653782 4902.654785 63.569599 4181.758789 67.054764 15694.295898 79.054703 16246.855469 81.070473 62166.121094 87.837593 5113.49707 87.93103 4508.875488 90.055443 57635.941406 90.466583 4572.835938 91.054482 39854.207031 92.551758 20744.089844 93.070259 42526.203125 93.827583 5245.01123 95.085953 49076.03125 97.065224 8264.232422 98.048843 4510.664551 105.070091 65616.164062 107.085663 45750.777344 109.065063 5049.891113 109.101257 28573.132812 109.837593 5085.349121 117.070007 54517.726562 119.085587 59968.34375 121.100937 32861.175781 123.079582 5192.588867 123.116783 20452.910156 129.069916 5840.022949 131.085373 49362.804688 133.100998 132242.203125 135.116455 37881.640625 142.873322 5169.982422 143.08519 16137.930664 144.093353 7990.192383 145.100967 200177.875 147.116608 140202.796875 149.131805 15345.291016 151.112122 9472.296875 157.100922 33214.351562 159.116547 207672.703125 161.132339 45260.285156 163.111603 26248.486328 171.116974 24117.986328 173.132004 45414.183594 175.147766 20891.013672 177.127609 6930.899414 185.131836 33542.902344 187.147568 12923.185547 189.164261 10020.756836 199.146942 48019.117188 213.163696 41062.964844 227.177734 9652.060547 237.2285 5423.40625 255.210159 149073.734375 261.916046 4724.902344 316.262146 16646.320312 362.204376 39013.253906 362.267609 819195.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426616 PEPMASS=447.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29(23(27)28)13-3-4-20(26)22(31)32/h5,16-21,30H,3-4,6-14,26H2,1-2H3,(H3,27,28)(H,31,32)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1 INCHIAUX=HMJOTTDSXAMJLB-DDUJLKQJSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426616 SCANS=119 53.554379 4198.305176 58.685589 4395.006836 60.056271 18005.130859 67.054962 6067.74707 70.062073 6850.805176 70.065826 158021.296875 71.049583 5960.3125 72.056213 4343.475586 72.081482 67974.5625 79.054741 10910.830078 81.07048 24957.730469 86.962471 4890.649414 91.054703 12705.65332 92.548241 8138.735352 92.554337 15719.714844 93.070168 15715.365234 95.085678 11859.830078 97.076347 37519.789062 98.060516 19781.371094 105.07003 26357.380859 107.085762 17880.369141 109.101059 8942.40625 112.087067 102164.890625 113.070908 12250.070312 114.102768 197463.484375 115.086441 6862.09668 116.070732 105717.476562 117.070038 14175.658203 119.085487 16274.96875 121.101463 15142.625977 130.097427 106449.359375 131.085403 23232.201172 133.101135 51941.265625 135.116837 13434.748047 145.101013 68268.109375 147.116547 41661.273438 149.023422 8433.436523 157.100845 11538.748047 158.092178 212717.5 159.116699 74722.882812 161.131973 10888.913086 163.110992 6378.543945 173.132767 9307.261719 185.133011 9724.6875 189.164062 6673.626465 199.147598 11224.610352 213.16391 12388.155273 240.61055 6164.894531 243.574249 5404.581055 255.210785 26742.238281 290.247986 5721.414551 333.054108 5638.340332 342.278717 9614.75293 344.293365 78485.851562 347.233948 5565.328125 358.729065 4866.143555 387.299683 11625.329102 388.28363 203204.34375 401.327148 17259.494141 403.342682 13396.750977 429.130371 6020.083496 429.321686 25918.519531 447.332092 731829.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426617 PEPMASS=392.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C23H37NO4/c1-13(25)20(21(27)28)24-19-7-6-17-16-5-4-14-12-15(26)8-10-22(14,2)18(16)9-11-23(17,19)3/h4,13,15-20,24-26H,5-12H2,1-3H3,(H,27,28)/t13?,15-,16?,17?,18?,19?,20?,22?,23?/m0/s1 INCHIAUX=PIAXDAXOVTXGKQ-YVAVNQMWSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426617 SCANS=120 55.069618 3644.09375 55.554829 4469.510254 56.05014 13006.105469 59.232479 3866.066406 60.105911 3746.529785 74.060501 15040.266602 78.76075 3976.477539 81.070351 15557.363281 88.607147 4596.783203 90.037514 17587.574219 91.054764 7468.162109 92.548569 9848.84082 92.554466 9897.662109 93.070236 10106.46875 95.085991 7737.663086 102.055054 14172.581055 105.069946 10418.248047 107.085564 13492.304688 109.101532 5759.334961 117.070152 15642.290039 119.085487 12654.651367 120.05722 8379.953125 120.065529 109928.9375 121.101387 12521.183594 127.911713 6132.104492 129.102203 51107.453125 131.08522 11029.959961 133.100891 33467.871094 135.116684 11129.430664 143.08493 7724.241699 145.1008 50262.734375 146.060089 11039.467773 147.116226 32444.544922 150.026917 5039.138184 159.116455 51756.457031 160.11499 123747.109375 160.127533 9241.563477 161.132309 8180.949219 171.117172 5647.060547 173.131836 8252.147461 188.069916 24296.378906 191.105927 27540.9375 199.14772 11922.259766 205.096954 9317.575195 209.182022 5135.829102 213.162994 11172.048828 255.209915 68168.429688 276.158508 49568.484375 321.216949 41778.496094 392.2052 23046.835938 392.279205 119569.867188 408.747101 5710.086914 END IONS BEGIN IONS TITLE=CCMSLIB00017426618 PEPMASS=392.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C23H37NO4/c1-13(25)20(21(27)28)24-19-7-6-17-16-5-4-14-12-15(26)8-10-22(14,2)18(16)9-11-23(17,19)3/h4,13,15-20,24-26H,5-12H2,1-3H3,(H,27,28)/t13?,15-,16?,17?,18?,19?,20?,22?,23?/m0/s1 INCHIAUX=PIAXDAXOVTXGKQ-YVAVNQMWSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426618 SCANS=121 56.050129 5218.333496 57.190109 3998.010254 62.95219 4854.508789 67.054787 19949.730469 74.060593 20998.351562 77.305023 4276.213379 79.054672 13855.977539 79.735031 4324.343262 81.07045 55712.484375 91.054611 34462.871094 92.547974 9625.073242 92.554039 16804.511719 93.070297 37378.25 95.085876 35987.515625 97.06498 7250.691406 97.568283 5293.901367 102.055099 23253.083984 105.070084 65836.328125 107.085503 38760.257812 109.101227 29176.400391 113.607452 5038.422852 116.42379 4728.758789 117.069969 36919.441406 119.08548 45634.925781 120.057297 7552.353516 120.065514 96603.945312 121.101402 33626.15625 123.116158 12532.678711 129.069717 6161.425293 131.085403 53039.597656 133.100937 98788.757812 135.116455 34268.160156 143.085083 13683.886719 144.092758 8485.441406 145.089279 8484.675781 145.100876 185697.671875 147.116501 120530.65625 149.132156 16894.603516 151.111679 6053.755859 157.100983 27928.65625 159.116394 186342.25 160.115036 18187.808594 161.132263 35825.105469 163.11116 29158.623047 171.080292 30277.896484 171.116211 19319.689453 173.132019 40831.335938 175.147293 12453.817383 177.126984 5878.445801 185.132126 22362.345703 187.147964 10154.431641 188.070419 10783.323242 189.162964 8517.926758 190.106842 14931.117188 199.147079 34814.632812 213.163391 42958.898438 215.180283 7704.853516 225.891235 5072.195312 255.210159 110606.570312 271.704681 5155.205566 286.876282 5787.628418 346.272003 8212.818359 367.829681 5157.605957 374.26767 21660.53125 392.278259 880839.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017426619 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-5-15(2)22(23(28)29)26-21-9-8-19-18-7-6-16-14-17(27)10-12-24(16,3)20(18)11-13-25(19,21)4/h6,15,17-22,26-27H,5,7-14H2,1-4H3,(H,28,29)/t15-,17-,18?,19?,20?,21?,22-,24?,25?/m0/s1 INCHIAUX=QASPKBAQEFKLSH-ZIIPIAQUSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426619 SCANS=122 51.61668 4540.064941 52.38348 4643.476074 59.629139 4245.280762 67.05481 18477.554688 68.810463 4575.70752 69.070518 5295.989746 79.054749 14334.323242 81.07045 53647.320312 86.09687 63883.597656 91.054626 37797.179688 92.551666 30901.478516 93.070213 41514.25 95.085953 32817.121094 102.036598 5006.266113 105.070213 65053.328125 105.649513 4510.983398 107.085648 46410.335938 109.101273 22782.832031 111.117447 5694.946777 115.250267 4807.984375 117.069557 32415.103516 119.085701 50512.253906 121.101357 29243.378906 123.116608 11406.499023 131.08551 55390.082031 132.101791 62403.121094 132.270554 4878.055176 133.100967 117387.523438 135.116425 41474.554688 135.792206 5641.431152 143.085358 21797.189453 144.093475 10920.463867 145.100952 167180.046875 147.116592 122773.179688 148.757248 4907.378906 149.132309 21279.503906 157.100204 27457.003906 159.103256 9803.21582 159.116486 187338.328125 161.131866 40280.472656 163.111404 30775.542969 171.116608 14077.837891 173.131958 37322.402344 175.147858 11853.045898 177.127243 6770.996094 185.132202 27261.5 187.146484 8771.981445 189.163223 8792.838867 199.146622 35872.371094 213.163483 36639.695312 227.178726 8513.476562 255.210297 98182.414062 358.309174 79961.765625 395.219788 6013.878418 395.276215 6066.898926 404.314819 917078.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426620 PEPMASS=405.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(N)C(=O)O)CCC12 INCHI=InChI=1S/C24H40N2O3/c1-23-11-9-16(27)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)26-13-3-4-20(25)22(28)29/h5,16-21,26-27H,3-4,6-14,25H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=OUTQMNFKGNRENF-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426620 SCANS=123 61.249142 5085.669434 61.930031 3799.733643 66.550591 4044.780518 66.843536 3950.76001 67.054947 9040.251953 68.914917 4067.476562 70.061996 7735.813965 70.065811 112026.90625 75.839622 4317.848145 77.711357 5653.02832 79.055054 5490.256836 81.070534 27211.261719 91.054626 20002.771484 92.022438 5216.692383 92.497032 4587.388184 92.548424 17303.458984 92.555077 19292.652344 93.07016 22789.900391 95.085953 14222.868164 105.070053 33688.640625 107.085693 20070.011719 109.101463 12260.720703 112.369324 5526.03125 115.0867 71155.242188 116.070679 96146.992188 117.070152 18210.328125 119.085693 21573.033203 121.101051 16049.342773 123.116547 7637.019531 124.412117 5259.666992 129.587128 5406.126465 131.08548 20616.869141 133.101089 52241.605469 135.117538 9576.301758 143.085678 8843.920898 145.100906 76412.835938 147.116653 45505.714844 149.132416 12429.848633 157.101242 8431.482422 158.926208 4590.993652 159.116562 80990.5 161.132248 20514.681641 162.256989 4882.571289 163.111313 14560.75293 173.132675 14318.267578 175.147614 6981.178223 185.133102 7625.295898 199.147736 12830.618164 208.587158 4841.11084 213.163345 20344.490234 228.758057 5127.298828 255.209961 58335.777344 290.247223 48540.515625 363.213898 7630.199219 364.216064 77285.328125 387.299744 221539.984375 388.232605 5349.149414 388.283417 196149.921875 392.604431 5089.46875 405.310547 241329.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426621 PEPMASS=428.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3cnc[nH]3)C(=O)O)CCC12 INCHI=InChI=1S/C25H37N3O3/c1-24-9-7-17(29)11-15(24)3-4-18-19-5-6-22(25(19,2)10-8-20(18)24)28-21(23(30)31)12-16-13-26-14-27-16/h3,13-14,17-22,28-29H,4-12H2,1-2H3,(H,26,27)(H,30,31)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1 INCHIAUX=JRGBEZYOFWMIIY-UUSOXFGISA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426621 SCANS=124 50.372459 12276.59082 54.17926 11210.177734 60.5914 10561.768555 67.054871 35525.519531 75.919258 10873.111328 77.765373 12774.405273 79.054787 41975.238281 81.070396 142254.125 83.060959 147831.8125 91.054749 102816.84375 91.364166 14163.25293 92.550377 55982.089844 93.045143 74925.929688 93.070213 106985.5625 95.060722 131945.0625 95.085823 75601.898438 97.064278 12037.561523 105.07019 158637.78125 106.960632 15516.499023 107.070267 16450.751953 107.085678 107950.40625 107.693176 12067.505859 109.101433 56916.78125 110.071472 2568908.75 111.055061 19633.283203 112.087334 80269.445312 117.070053 92490.539062 119.085487 137639.234375 121.101143 98388.859375 123.116913 28796.841797 129.070267 20298.078125 130.077362 16608.728516 131.085541 146652.75 133.100876 295440.125 135.11644 71768.21875 138.065216 12282.15625 142.571686 13097.615234 143.084763 29559.832031 144.093277 24876.09375 145.100861 386114.75 145.111679 24538.238281 147.116531 283370.4375 149.132416 35132.519531 156.076523 3172038.5 156.203918 14120.432617 157.101044 54615.613281 159.116516 450211.5625 160.752487 14179.630859 161.132385 114125.109375 163.111465 66096.835938 171.116226 39061.582031 173.132111 73094.953125 175.148026 19275.654297 180.029083 13137.380859 185.132401 49395.257812 187.1474 39238.519531 189.162979 17391.914062 199.147247 90439.929688 200.074203 13338.079102 213.163895 89650.414062 214.892242 14400.239258 227.179749 20397.666016 235.873795 13391.732422 255.210037 213683.859375 382.284271 699846.875 384.298279 67163.007812 428.289886 3735849.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426622 PEPMASS=390.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-14(2)21(22(27)28)25-20-8-7-18-17-6-5-15-13-16(26)9-11-23(15,3)19(17)10-12-24(18,20)4/h5,14,16-21,25-26H,6-13H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=CTTJYXLTAUNDCV-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426622 SCANS=125 55.05513 5627.553711 56.56142 4491.661621 67.054993 27719.34375 69.070389 5838.950195 70.065804 57295.890625 70.729027 4778.026855 72.081421 6143.638184 72.160797 4453.325684 74.705429 5010.191895 79.054878 27776.554688 79.389641 4528.779785 81.066132 8775.776367 81.070442 121215.960938 83.086014 17858.685547 90.037689 76562.0 91.054703 47039.300781 92.549431 22726.332031 93.070312 67022.679688 95.085876 73231.117188 97.065109 10190.820312 97.567146 5680.128418 105.070213 85887.265625 107.085732 84093.367188 108.557938 4863.901367 109.101379 71521.085938 112.56356 5584.344238 116.070702 224118.0 117.07 42075.789062 118.032219 124340.265625 118.086113 20378.712891 119.085617 80167.835938 121.093231 8026.833984 121.101242 110405.570312 123.11705 30505.869141 128.577118 4943.132324 131.085449 68362.859375 133.101013 233005.734375 135.116638 131503.609375 137.132126 8809.755859 139.20575 6159.950195 143.085236 22329.626953 145.089371 7765.818359 145.100952 290719.25 147.116531 288369.09375 147.128464 11446.057617 149.132156 72811.132812 151.111084 14692.586914 157.100632 30310.318359 159.10318 13646.866211 159.116531 332555.53125 159.130539 5567.681152 161.132294 145714.84375 163.111053 48187.90625 163.148666 25927.511719 171.079865 29472.003906 171.116669 29007.935547 173.132202 88424.796875 175.147751 74696.023438 177.127747 5908.882324 185.132034 41636.523438 187.148071 41710.488281 189.163437 23732.21875 199.148132 65622.195312 201.163971 32590.341797 203.179001 23605.546875 213.163162 72244.273438 215.179199 16471.388672 227.17897 14831.463867 253.19516 6246.249512 255.210114 419113.46875 255.238159 7614.769043 257.226013 88026.5625 273.219635 34096.953125 344.29422 6215.046387 362.250275 140253.40625 390.244812 1241654.875 390.298706 1532476.875 390.339325 21749.820312 634.308777 6628.40332 710.716797 5743.743164 END IONS BEGIN IONS TITLE=CCMSLIB00017426623 PEPMASS=390.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-14(2)21(22(27)28)25-20-8-7-18-17-6-5-15-13-16(26)9-11-23(15,3)19(17)10-12-24(18,20)4/h5,14,16-21,25-26H,6-13H2,1-4H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=CTTJYXLTAUNDCV-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426623 SCANS=126 55.054909 5201.892578 60.626751 4735.955078 67.054848 13228.260742 70.065804 67464.445312 79.054626 20130.269531 81.070442 54082.671875 83.08593 15158.597656 90.037399 17792.601562 91.054489 16906.980469 92.551826 19636.400391 93.070267 36001.910156 95.085854 43913.488281 103.894203 5072.025391 105.069977 42028.488281 107.085739 63618.539062 109.101357 50670.605469 116.070663 258765.203125 116.078987 10962.914062 117.069878 14900.90918 118.031937 40926.058594 118.086403 5594.744629 119.085457 33578.800781 121.101212 60232.019531 121.412086 4810.207031 123.116722 15713.394531 131.085434 26481.378906 133.100983 92719.578125 135.116562 72357.59375 143.301834 5543.526367 145.100876 97294.914062 147.116425 136985.578125 149.132202 54527.503906 151.111221 9517.289062 157.100555 11958.381836 159.11647 94220.3125 161.132065 98339.960938 163.111053 14006.12793 163.147888 15934.381836 171.115875 6412.188965 173.132339 31464.525391 175.147781 88060.554688 185.132477 10464.15625 187.147263 14447.501953 189.162857 14784.063477 199.147583 18001.919922 201.16301 24877.273438 203.179291 26869.226562 213.162338 28318.021484 215.179245 6700.079102 239.37233 6633.682129 255.209824 107284.890625 257.225098 76400.898438 273.220215 8273.683594 362.25 45277.195312 390.198273 10122.338867 390.245087 357165.65625 390.298767 1765740.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426624 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C26H42N2O4/c1-15(2)23(24(31)32)28-22(30)14-27-21-8-7-19-18-6-5-16-13-17(29)9-11-25(16,3)20(18)10-12-26(19,21)4/h5,15,17-21,23,27,29H,6-14H2,1-4H3,(H,28,30)(H,31,32)/t17-,18?,19?,20?,21?,23-,25?,26?/m0/s1 INCHIAUX=DXWRNJULOSJRIZ-HTVYVLKGSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426624 SCANS=127 54.354481 6847.848633 54.36515 4060.911133 61.844189 4286.533203 62.977032 5141.837891 63.59663 5246.304688 66.875587 4967.005371 67.054771 9901.65918 70.065697 7174.422363 72.08139 43196.8125 79.054611 19013.109375 81.07032 53435.40625 91.054703 36573.265625 92.547112 6256.300293 92.552238 22763.412109 93.070267 40715.304688 94.349564 5024.25 95.08593 25748.898438 99.061951 4737.223633 103.556236 6315.953125 105.070053 68553.796875 107.085709 37449.761719 109.101311 18464.150391 117.069839 33559.679688 118.08625 80496.570312 119.085533 42856.070312 120.563927 4786.128906 121.101051 30079.839844 123.116676 10856.03418 129.069916 9638.685547 129.092133 7704.269531 129.102112 182829.015625 131.085129 44331.238281 133.100952 123576.109375 135.116653 36904.882812 143.085556 16287.22168 145.100952 166474.703125 145.10968 3734.206299 147.116455 103358.4375 149.023193 10973.001953 149.132599 13321.667969 149.707947 5295.661621 151.111328 8485.089844 157.099228 42416.328125 159.116531 169621.84375 159.127075 3418.086914 161.132339 32456.939453 163.111496 19939.361328 171.117004 15906.50293 173.132416 40311.707031 175.107193 131705.59375 175.148209 18508.193359 185.132355 19326.125 187.148254 19231.273438 199.147995 37404.140625 213.162689 35639.449219 215.179031 7327.140625 227.178467 5661.884277 235.845779 5430.960938 253.195145 18879.701172 255.209946 91617.429688 302.219147 6829.981934 302.247009 399770.0625 362.408936 5639.549805 388.285065 8882.644531 401.316589 6324.95166 407.528412 5850.896484 447.320648 870048.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017426625 PEPMASS=378.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CO)C(=O)O)CCC12 INCHI=InChI=1S/C22H35NO4/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-19(23-18(12-24)20(26)27)22(16,2)10-8-17(15)21/h3,14-19,23-25H,4-12H2,1-2H3,(H,26,27)/t14-,15?,16?,17?,18?,19?,21?,22?/m0/s1 INCHIAUX=MTKJMDBSYSBPJQ-KFOSKAPUSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426625 SCANS=128 56.05019 7827.800293 60.045071 11919.72168 61.476879 4134.325195 67.05481 7888.131348 79.054688 12411.498047 81.070396 33244.378906 90.037468 21291.435547 91.054573 17784.585938 92.553513 17381.724609 93.069931 25668.353516 94.348396 4162.259277 95.085861 21570.070312 105.070198 43583.875 106.050087 79379.09375 107.085602 32583.669922 109.101288 15626.132812 112.11245 6006.402344 116.217003 4658.157715 117.069817 22055.205078 119.085472 40228.363281 121.101273 26053.294922 123.116402 12000.867188 131.085205 38431.441406 133.100906 93013.984375 135.116714 39449.113281 143.08522 10847.140625 145.100891 149377.484375 146.058853 6960.529297 146.099548 175581.875 147.116394 99208.101562 149.132248 15884.270508 157.100754 18113.787109 159.103424 7481.358887 159.116501 164212.078125 159.127106 4577.412598 161.132202 37670.53125 163.111328 25132.316406 171.115936 10605.654297 173.131958 44639.625 175.147827 14423.21582 179.722702 5172.162109 185.13176 17428.71875 187.14711 6442.722168 188.070435 8981.811523 189.163254 7226.591309 199.147934 37240.367188 200.926697 5961.760254 213.163162 45564.503906 227.178329 6239.148438 240.081009 4943.594238 255.210083 147592.875 282.911469 5688.033691 327.997498 5358.338379 332.256165 6429.018066 357.034729 5620.346191 378.183258 35087.324219 378.262726 891760.375 419.831024 4957.257324 535.347473 5775.647461 680.518616 5533.144043 END IONS BEGIN IONS TITLE=CCMSLIB00017426626 PEPMASS=388.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CCCC1C(=O)O INCHI=InChI=1S/C24H37NO3/c1-23-11-9-16(26)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)25-13-3-4-20(25)22(27)28/h5,16-21,26H,3-4,6-14H2,1-2H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=QHLPLDOSNYCKAJ-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426626 SCANS=129 56.511608 3871.315186 59.937199 4590.438477 64.175079 4345.047363 70.06562 17348.257812 79.291367 5742.338867 81.070297 17334.40625 84.743156 4459.791504 91.054871 9924.802734 92.55098 19348.414062 93.070084 7695.380371 95.085762 12311.857422 96.682579 5007.445801 105.070091 19369.140625 106.260674 4535.909668 107.085403 11107.901367 109.101181 7100.847168 116.07061 45882.410156 117.070183 11087.675781 119.08577 10419.669922 120.461014 4527.183594 120.965271 4585.155273 121.10096 10056.055664 123.116051 4657.25 131.085281 21818.005859 133.10112 43767.445312 135.116714 9824.083008 143.085312 8251.301758 145.101257 54110.648438 147.116669 27837.294922 157.100723 4525.143066 159.075211 6851.652344 159.116333 53416.945312 161.132446 14913.491211 163.111328 7378.743652 171.080154 46807.496094 171.116501 8428.291016 173.132355 17705.535156 187.1483 5808.660156 199.147934 16821.265625 213.163422 10097.483398 255.209625 26704.822266 342.2789 6126.056152 347.218323 501853.46875 371.196381 11910.547852 388.283722 422470.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017426627 PEPMASS=388.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CCCC1C(=O)O INCHI=InChI=1S/C24H37NO3/c1-23-11-9-16(26)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)25-13-3-4-20(25)22(27)28/h5,16-21,26H,3-4,6-14H2,1-2H3,(H,27,28)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=QHLPLDOSNYCKAJ-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426627 SCANS=130 59.31728 27642.511719 67.054703 128776.71875 67.965584 26974.785156 69.370903 25610.740234 70.065781 370649.46875 79.054581 123170.742188 81.070457 386704.09375 91.054497 174232.65625 92.552429 134293.03125 93.07029 273123.09375 95.085876 197799.1875 105.070107 438287.0625 107.085663 306033.1875 109.101143 141897.546875 116.064331 30094.513672 116.070641 1095647.625 117.069847 211858.796875 118.551163 32946.179688 119.085518 374566.53125 121.100998 230493.40625 123.116821 148277.0 129.069809 32952.054688 130.07811 42147.40625 131.085541 312193.1875 133.091263 52481.671875 133.100967 776669.1875 135.116684 252348.71875 141.559753 30115.783203 143.085327 125241.117188 144.093536 62706.917969 145.100937 1185515.875 145.109726 22625.275391 147.116394 704034.25 149.132156 85722.484375 157.101013 134483.5 159.103058 50441.191406 159.116486 1163714.125 161.132248 228709.109375 163.111877 192876.40625 171.116653 80210.335938 173.131989 251017.265625 175.147522 106902.398438 185.132355 135150.640625 187.147705 103518.757812 189.163849 38027.601562 199.147995 249647.984375 213.162888 274780.53125 227.179504 61880.953125 255.210236 541393.375 342.278076 162201.9375 369.223907 32865.46875 388.283478 12266799.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426628 PEPMASS=447.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCNC(=N)N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N4O3/c1-24-11-9-16(30)14-15(24)5-6-17-18-7-8-21(25(18,2)12-10-19(17)24)29-20(22(31)32)4-3-13-28-23(26)27/h5,16-21,29-30H,3-4,6-14H2,1-2H3,(H,31,32)(H4,26,27,28)/t16-,17?,18?,19?,20?,21?,24?,25?/m0/s1 INCHIAUX=RWGSPELLZIJEKP-DDUJLKQJSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426628 SCANS=131 53.554379 4198.305176 58.685589 4395.006836 60.056271 18005.130859 67.054962 6067.74707 70.062073 6850.805176 70.065826 158021.296875 71.049583 5960.3125 72.056213 4343.475586 72.081482 67974.5625 79.054741 10910.830078 81.07048 24957.730469 86.962471 4890.649414 91.054703 12705.65332 92.548241 8138.735352 92.554337 15719.714844 93.070168 15715.365234 95.085678 11859.830078 97.076347 37519.789062 98.060516 19781.371094 105.07003 26357.380859 107.085762 17880.369141 109.101059 8942.40625 112.087067 102164.890625 113.070908 12250.070312 114.102768 197463.484375 115.086441 6862.09668 116.070732 105717.476562 117.070038 14175.658203 119.085487 16274.96875 121.101463 15142.625977 130.097427 106449.359375 131.085403 23232.201172 133.101135 51941.265625 135.116837 13434.748047 145.101013 68268.109375 147.116547 41661.273438 149.023422 8433.436523 157.100845 11538.748047 158.092178 212717.5 159.116699 74722.882812 161.131973 10888.913086 163.110992 6378.543945 173.132767 9307.261719 185.133011 9724.6875 189.164062 6673.626465 199.147598 11224.610352 213.16391 12388.155273 240.61055 6164.894531 243.574249 5404.581055 255.210785 26742.238281 290.247986 5721.414551 333.054108 5638.340332 342.278717 9614.75293 344.293365 78485.851562 347.233948 5565.328125 358.729065 4866.143555 387.299683 11625.329102 388.28363 203204.34375 401.327148 17259.494141 403.342682 13396.750977 429.130371 6020.083496 429.321686 25918.519531 447.332092 731829.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426629 PEPMASS=422.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C24H39NO3S/c1-23-11-8-16(26)14-15(23)4-5-17-18-6-7-21(24(18,2)12-9-19(17)23)25-20(22(27)28)10-13-29-3/h4,16-21,25-26H,5-14H2,1-3H3,(H,27,28)/t16-,17?,18?,19?,20-,21?,23?,24?/m0/s1 INCHIAUX=WQKUTWALFOLCSV-JMFNAFMRSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426629 SCANS=132 56.049919 3483.30835 67.05468 4964.12207 70.188232 4718.724609 79.054466 5379.984375 81.070312 22024.84375 83.049477 4607.951172 91.05452 15839.647461 92.020409 5347.347168 92.549026 13765.469727 92.555344 8978.066406 93.070267 14457.365234 95.085747 8152.510742 102.054977 5178.051758 104.052948 15347.893555 105.06987 24165.050781 107.085617 13195.15332 109.100906 6850.235352 117.069901 7256.526855 119.085587 13086.186523 121.101433 8463.613281 123.115768 5437.708008 123.291183 4674.783691 131.08548 19430.630859 133.03157 29857.865234 133.100861 36589.796875 135.116623 8645.232422 141.360168 4900.735352 145.100952 49373.960938 147.116608 37141.648438 150.057877 33253.632812 157.100998 14078.239258 159.116241 50504.914062 161.132111 13425.744141 171.116776 9053.686523 173.132294 11138.206055 175.147263 7538.865234 185.131393 9020.918945 199.1465 7667.57666 205.44072 4984.40625 213.163696 14556.655273 215.203461 4963.389648 255.209534 33403.132812 376.265411 9159.069336 390.459717 4809.322266 422.270813 281518.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426630 PEPMASS=422.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C24H39NO3S/c1-23-11-8-16(26)14-15(23)4-5-17-18-6-7-21(24(18,2)12-9-19(17)23)25-20(22(27)28)10-13-29-3/h4,16-21,25-26H,5-14H2,1-3H3,(H,27,28)/t16-,17?,18?,19?,20-,21?,23?,24?/m0/s1 INCHIAUX=WQKUTWALFOLCSV-JMFNAFMRSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426630 SCANS=133 53.968288 3984.53418 55.054932 4739.563965 62.79615 5282.898926 67.054787 12329.431641 69.070221 4810.29834 74.531967 4516.265625 79.054672 21173.207031 81.070442 105347.390625 90.03743 25509.628906 91.054733 31467.496094 92.550247 17747.826172 92.555351 5899.656738 93.07029 31164.841797 95.085777 37490.933594 95.28006 4608.763184 98.015533 4617.435059 100.021591 12392.136719 105.070152 73056.960938 107.085617 45356.035156 109.101288 35827.222656 117.069679 25752.953125 118.03212 20272.007812 119.085472 51251.96875 121.10141 45065.414062 123.116707 10285.939453 129.069214 10601.726562 131.085342 60070.867188 132.047455 20545.78125 133.031738 7578.899414 133.100998 113175.351562 135.116623 36189.0 143.085022 12617.176758 144.093414 7604.247559 145.100876 171038.0625 145.118393 5907.649414 147.116623 118460.257812 149.132431 17346.623047 150.057922 77757.5 156.472961 6303.610352 157.100876 33605.105469 159.116547 182176.8125 159.126816 4910.574219 161.131897 52458.601562 163.112076 24249.703125 171.116241 16427.091797 173.131989 45499.136719 175.14856 10128.72168 185.132401 27599.451172 187.147812 17536.810547 189.163483 12319.351562 199.148041 40181.761719 201.163544 20088.496094 213.163132 40725.859375 227.179337 7771.62793 255.182968 10346.555664 255.210068 188200.234375 269.217194 6718.687012 273.220551 47085.082031 278.502747 4948.512207 362.250763 22891.298828 422.271179 766714.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426631 PEPMASS=405.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCCN)C(=O)O)CCC12 INCHI=InChI=1S/C24H40N2O3/c1-23-11-9-16(27)14-15(23)5-6-17-18-7-8-21(24(18,2)12-10-19(17)23)26-20(22(28)29)4-3-13-25/h5,16-21,26-27H,3-4,6-14,25H2,1-2H3,(H,28,29)/t16-,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=GZPHLGKGINBYDH-WAVYMQGXSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426631 SCANS=134 61.249142 5085.669434 61.930031 3799.733643 66.550591 4044.780518 66.843536 3950.76001 67.054947 9040.251953 68.914917 4067.476562 70.061996 7735.813965 70.065811 112026.90625 75.839622 4317.848145 77.711357 5653.02832 79.055054 5490.256836 81.070534 27211.261719 91.054626 20002.771484 92.022438 5216.692383 92.497032 4587.388184 92.548424 17303.458984 92.555077 19292.652344 93.07016 22789.900391 95.085953 14222.868164 105.070053 33688.640625 107.085693 20070.011719 109.101463 12260.720703 112.369324 5526.03125 115.0867 71155.242188 116.070679 96146.992188 117.070152 18210.328125 119.085693 21573.033203 121.101051 16049.342773 123.116547 7637.019531 124.412117 5259.666992 129.587128 5406.126465 131.08548 20616.869141 133.101089 52241.605469 135.117538 9576.301758 143.085678 8843.920898 145.100906 76412.835938 147.116653 45505.714844 149.132416 12429.848633 157.101242 8431.482422 158.926208 4590.993652 159.116562 80990.5 161.132248 20514.681641 162.256989 4882.571289 163.111313 14560.75293 173.132675 14318.267578 175.147614 6981.178223 185.133102 7625.295898 199.147736 12830.618164 208.587158 4841.11084 213.163345 20344.490234 228.758057 5127.298828 255.209961 58335.777344 290.247223 48540.515625 363.213898 7630.199219 364.216064 77285.328125 387.299744 221539.984375 388.232605 5349.149414 388.283417 196149.921875 392.604431 5089.46875 405.310547 241329.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426632 PEPMASS=390.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@H]3CCSC3=O)CCC12 INCHI=InChI=1S/C23H35NO2S/c1-22-10-7-15(25)13-14(22)3-4-16-17-5-6-20(23(17,2)11-8-18(16)22)24-19-9-12-27-21(19)26/h3,15-20,24-25H,4-13H2,1-2H3/t15-,16?,17?,18?,19-,20?,22?,23?/m0/s1 INCHIAUX=CIWZEHQEBZKSJL-FGDHHMSFSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426632 SCANS=135 55.05497 4848.160156 56.096512 4691.464355 56.70583 4273.871094 59.640141 4570.14502 67.054939 32821.109375 70.06562 7470.342773 79.05471 24705.523438 81.070374 131729.40625 83.049561 5681.217285 90.0326 8054.366699 90.037659 98296.140625 91.054688 56739.410156 92.554367 13963.942383 93.070297 75224.414062 95.085823 67747.304688 95.345467 5266.830566 97.065323 8743.364258 104.00563 5047.267578 105.070137 133590.25 107.078873 10134.836914 107.085678 100242.710938 109.065041 8277.454102 109.101318 70334.875 115.054466 6169.913574 116.070518 20066.75 117.069359 68938.21875 118.023804 9446.621094 118.032181 183369.8125 119.085602 96394.46875 121.101181 112838.523438 123.080391 9358.057617 123.116737 40287.386719 129.069916 8232.526367 130.077255 8940.65332 131.085251 121499.734375 133.100952 349396.21875 133.109268 6287.643555 134.104187 8506.197266 135.107559 4806.125488 135.116608 108569.195312 136.609344 5974.047363 137.132339 9267.194336 143.08548 28680.007812 144.093277 7688.538086 145.100922 500486.9375 145.109573 10131.69043 146.104614 15043.739258 147.116516 357290.9375 147.128448 13773.34082 148.120026 6496.078125 149.132278 52494.902344 151.111572 16089.777344 151.710983 6918.322266 157.10083 51415.9375 159.116516 510102.78125 160.120026 17540.953125 161.132507 128121.234375 163.111359 88239.007812 171.116623 42117.011719 173.131989 120673.101562 174.137192 6903.73584 175.148392 39132.339844 177.126862 19637.722656 185.132217 74748.046875 187.147751 42425.9375 189.163651 36644.019531 197.132751 6665.534668 199.147705 109348.195312 213.163208 148577.828125 215.178497 10992.680664 227.178543 28230.318359 253.193909 16047.088867 255.210007 523197.65625 256.21347 9653.467773 257.217407 16163.729492 362.249939 290643.8125 362.295746 8750.370117 390.244476 1911982.5 390.290802 482878.6875 390.35257 12668.049805 390.365509 7182.643066 781.75293 6887.849121 END IONS BEGIN IONS TITLE=CCMSLIB00017426633 PEPMASS=390.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@H]3CCSC3=O)CCC12 INCHI=InChI=1S/C23H35NO2S/c1-22-10-7-15(25)13-14(22)3-4-16-17-5-6-20(23(17,2)11-8-18(16)22)24-19-9-12-27-21(19)26/h3,15-20,24-25H,4-13H2,1-2H3/t15-,16?,17?,18?,19-,20?,22?,23?/m0/s1 INCHIAUX=CIWZEHQEBZKSJL-FGDHHMSFSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426633 SCANS=136 52.483101 60332.234375 57.452251 58251.269531 62.21064 62538.480469 67.05497 383218.8125 67.102943 67890.679688 68.590988 63619.816406 69.070473 86130.65625 79.054802 395115.15625 81.066116 122268.46875 81.070427 1490047.5 90.032516 109795.539062 90.037643 1053120.375 91.054672 778280.1875 92.552467 317958.78125 93.070442 1019511.5625 95.085983 763535.75 97.065338 97222.179688 105.070198 1690547.375 107.085793 1011945.9375 109.101303 730268.3125 116.070717 136063.3125 117.069977 966656.375 118.032249 1865499.375 119.085602 1325982.125 121.101219 893137.5625 123.116959 244945.28125 129.069931 203776.546875 130.076874 162846.234375 131.085403 1398814.625 133.101028 3563584.5 135.11673 1097242.625 137.095657 97586.148438 141.272415 75152.929688 143.085724 396465.65625 144.09343 150561.4375 145.089249 182926.5625 145.100952 4576423.5 147.107269 93692.882812 147.116547 3697713.0 149.132401 399330.0625 151.111526 232263.078125 157.101028 587414.375 159.116547 5509524.0 161.132141 1285782.625 163.111328 685170.625 171.116013 474961.125 173.132309 1077357.75 175.14801 341052.5625 185.132385 588331.375 187.147308 517391.09375 189.163528 358845.4375 199.147827 1027970.375 201.163589 175731.5625 213.163315 1080150.5 215.178635 172955.5625 227.179443 273418.21875 255.182587 177545.640625 255.210098 5116838.0 273.220642 211664.40625 362.250336 2462244.5 376.448242 105884.414062 390.245361 16012426.0 390.293976 774774.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017426634 PEPMASS=477.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3c[nH]c4ccccc34)C(=O)O)CCC12 INCHI=InChI=1S/C30H40N2O3/c1-29-13-11-20(33)16-19(29)7-8-22-23-9-10-27(30(23,2)14-12-24(22)29)32-26(28(34)35)15-18-17-31-25-6-4-3-5-21(18)25/h3-7,17,20,22-24,26-27,31-33H,8-16H2,1-2H3,(H,34,35)/t20-,22?,23?,24?,26?,27?,29?,30?/m0/s1 INCHIAUX=JVVKJSDPBBFAFW-OSMASPGRSA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426634 SCANS=137 53.034241 54801.101562 56.810539 8939.027344 66.028793 9705.807617 67.054657 36934.785156 69.070442 14354.283203 79.054672 24245.607422 79.534782 8752.305664 81.070419 96125.34375 91.054672 60998.910156 92.549721 31219.980469 92.554947 18879.982422 93.069969 44629.4375 95.085762 70150.601562 102.905609 10941.450195 105.047302 10375.266602 105.070053 109582.398438 107.085739 79493.671875 109.101044 37013.976562 115.054329 21361.828125 117.069809 68042.046875 118.06517 151459.296875 119.08577 86142.25 121.101059 74916.023438 123.116508 24264.626953 126.329933 11270.875 127.80632 10181.108398 129.06929 18127.355469 130.064835 12321.300781 131.085678 96013.296875 132.080582 424655.125 133.100952 207298.75 135.116455 74686.40625 137.132385 14421.999023 143.072754 20375.078125 143.085449 38921.238281 144.080521 140498.234375 145.100952 285805.40625 146.059723 760991.5 147.105286 20396.876953 147.116486 240207.1875 149.13237 41616.8125 151.111359 12534.658203 157.100616 76304.640625 159.090759 52618.148438 159.116516 309195.1875 160.075027 14461.811523 161.131744 71339.304688 163.111237 43283.113281 169.101852 11153.822266 170.060013 55953.265625 171.116241 41295.8125 173.132034 85803.898438 175.147537 19330.378906 178.109283 12159.745117 180.3871 12445.360352 183.116257 18903.027344 185.131531 64491.378906 187.147003 15884.913086 188.035004 14147.136719 188.07019 2110282.75 189.163315 21269.167969 197.132507 30132.144531 199.147598 74512.296875 205.096741 577803.0 205.11644 21394.990234 211.148178 18435.103516 213.162933 87320.601562 227.178741 18705.052734 253.19426 86787.703125 255.210098 376335.28125 255.230301 7073.03125 271.204132 20432.072266 271.420868 9688.912109 273.220337 11605.772461 290.247192 20229.894531 346.193726 20388.253906 346.236725 566932.125 477.237915 19198.035156 477.309845 991219.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017426635 PEPMASS=420.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(CCC(=O)O)C(=O)O)CCC12 INCHI=InChI=1S/C24H37NO5/c1-23-11-9-15(26)13-14(23)3-4-16-17-5-7-20(24(17,2)12-10-18(16)23)25-19(22(29)30)6-8-21(27)28/h3,15-20,25-26H,4-13H2,1-2H3,(H,27,28)(H,29,30)/t15-,16?,17?,18?,19?,20?,23?,24?/m0/s1 INCHIAUX=PXXBULNCRGAEFL-RBICDCNESA-N PUBMED=dehydroepigosterone_b1.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426635 SCANS=138 67.054901 6512.799316 71.906517 6291.666504 73.796158 4490.984375 79.054779 9424.694336 80.058792 5081.386719 81.070419 41305.492188 84.045036 46419.21875 91.054817 19022.574219 92.551407 29882.265625 93.07048 21879.910156 95.086113 13497.023438 102.055443 10943.689453 105.07048 35232.015625 106.07341 5304.744629 107.08593 26092.101562 109.101753 7772.507324 110.105263 5619.613281 117.054398 4881.753418 117.069908 12666.850586 118.073997 8364.138672 119.085991 21674.818359 121.101486 20907.482422 122.105179 5974.276855 123.117104 9475.625977 130.049744 191809.8125 130.059082 9373.341797 131.053207 50517.867188 131.085251 27975.720703 133.101074 71599.507812 134.10498 14978.478516 135.117111 21739.330078 136.120224 7019.684082 139.056381 5062.646973 143.085709 11563.03125 145.100952 113554.8125 145.111618 7736.686035 146.104568 34339.421875 147.076065 40146.933594 147.116623 79258.570312 148.060425 26317.685547 148.080154 10034.742188 148.119858 32002.609375 149.133057 8081.463379 155.192749 5884.674316 157.1017 14688.517578 159.116592 111078.578125 159.128662 7568.374512 160.11998 46393.328125 161.13266 20981.667969 162.135788 6481.679199 163.11203 17356.943359 171.116837 7214.799316 173.133026 23424.001953 174.135757 8858.537109 175.148209 7392.742188 185.133057 14352.879883 187.148712 11787.359375 196.774139 5268.990234 199.14859 14994.203125 200.152267 11868.264648 213.164612 19435.615234 214.16745 11803.366211 215.181564 6640.043945 227.178787 5400.606445 255.210129 59967.074219 255.231415 5729.020508 256.213379 51932.082031 374.287262 61107.59375 403.266357 12447.170898 420.291168 974594.0 448.980194 6243.472656 456.743469 6514.259766 503.537384 6062.724121 611.990723 5521.365234 719.008362 7724.345703 END IONS BEGIN IONS TITLE=CCMSLIB00017426636 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCO)CCC12 INCHI=InChI=1S/C22H37NO2/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(23-12-3-13-24)22(18,2)11-9-19(17)21/h4,16-20,23-25H,3,5-14H2,1-2H3/t16-,17?,18?,19?,20?,21?,22?/m0/s1 INCHIAUX=JPNVVEBYVMEDLH-LAAAKRMBSA-N PUBMED=dehydroepigosterone_b4.mzML:scan:3069 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426636 SCANS=139 50.33532 3331.262207 53.514679 3316.540283 53.80386 3556.621582 54.123199 3705.290039 58.659222 3280.277832 74.668221 4298.925293 77.647667 4672.062012 92.554199 11790.253906 93.069847 6852.068359 93.750687 4592.861816 95.085876 7680.23584 95.210541 4090.388184 107.085709 8946.103516 109.101158 10381.513672 121.100609 10466.30957 123.117104 8899.444336 130.316299 5353.847168 133.100784 6494.263184 135.116608 4818.477051 139.058243 4550.680176 147.116364 10671.370117 159.116486 6000.852539 161.131973 8874.49707 174.251099 5358.213867 177.163223 5177.602539 189.162994 5120.812988 191.178787 7390.429688 201.164261 7444.080566 215.179184 15891.477539 261.497772 5206.356445 285.257202 48516.816406 295.241119 13004.481445 313.251465 22767.783203 331.261505 34621.863281 348.287262 12778.360352 END IONS BEGIN IONS TITLE=CCMSLIB00017426637 PEPMASS=486.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H47NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20-25,28,32-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,21-,22+,23-,24+,25+,28?,29+,30-/m1/s1 INCHIAUX=SKGHVZDTMINSOW-DPTUJLGDSA-N PUBMED=progesterone_b3.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426637 SCANS=140 79.05484 6178.823242 81.070053 21504.230469 88.039574 19163.056641 91.054482 15558.867188 91.763329 5194.453125 92.026283 6159.15332 92.550941 22982.853516 92.556129 5696.953613 93.07003 9410.229492 95.086014 29442.269531 103.915329 4787.831543 105.06955 6911.718262 107.085403 17301.642578 107.660118 4910.269531 109.101112 20602.589844 119.04863 13287.974609 119.08535 11891.304688 121.101044 18880.322266 123.116943 9724.094727 133.100479 9587.52832 135.116241 18409.548828 137.059265 7399.31543 147.116074 15406.845703 149.132339 34905.007812 151.075073 226128.1875 151.087463 8956.884766 152.078293 8828.355469 161.131607 19795.322266 163.147171 15738.081055 175.147308 24320.916016 177.163025 7074.657227 184.096283 44056.554688 186.015991 18532.244141 187.147552 6375.595703 187.400101 5581.243652 189.162582 19724.152344 203.178787 14007.806641 247.08519 10638.852539 263.173065 9890.74707 265.09613 47271.023438 279.112579 13937.957031 283.241241 16755.904297 285.257324 25860.71875 297.099243 6672.854004 321.226654 5676.17334 372.459869 6100.492188 385.154053 44333.214844 388.28241 17546.853516 401.412628 6092.960938 468.344727 28207.884766 473.585175 6427.535645 486.25827 15639.113281 486.355438 270861.125 577.391235 6712.611816 END IONS BEGIN IONS TITLE=CCMSLIB00017426638 PEPMASS=486.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H47NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20-25,28,32-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,21-,22+,23-,24+,25+,28?,29+,30-/m1/s1 INCHIAUX=SKGHVZDTMINSOW-DPTUJLGDSA-N PUBMED=progesterone_b3.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426638 SCANS=141 79.054619 6999.79541 81.070549 30173.351562 87.222748 5253.175293 88.039619 16130.875977 91.05468 19246.796875 92.552292 38377.304688 93.070183 13381.589844 95.049629 6286.482422 95.085861 34679.671875 105.070084 11405.334961 107.085663 15465.683594 109.10144 26175.097656 119.049156 23371.142578 119.085663 16690.644531 121.101334 25386.533203 123.11692 12021.908203 133.101318 13679.006836 135.116699 32563.423828 147.117081 15868.554688 149.132156 38197.605469 151.075119 400888.46875 161.132172 18683.605469 163.147629 21656.439453 174.497009 5349.104004 175.147705 33912.109375 177.163208 12839.385742 184.096405 94059.898438 184.111115 9536.669922 186.015915 17650.574219 187.14827 5875.036133 189.163986 27215.226562 201.164078 6368.721191 203.178848 22289.730469 215.177933 6614.115234 279.113586 8317.674805 283.243317 11731.405273 285.25766 42181.164062 287.143829 6083.103516 332.296906 6437.411621 334.537628 6501.919922 388.283936 20001.761719 412.18515 6293.180176 453.614349 6954.348633 468.346008 34510.640625 486.251953 10665.365234 486.28299 10987.867188 486.356903 474904.0625 608.075867 5733.449707 719.10968 6519.851074 817.658875 6660.255371 END IONS BEGIN IONS TITLE=CCMSLIB00017426639 PEPMASS=595.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23,25-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1 INCHIAUX=SJQXHSBROFSLJS-WNVQFPOKSA-N PUBMED=progesterone_b3.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426639 SCANS=142 61.000099 4865.813477 75.041718 5051.483887 75.606483 5540.897461 79.054802 9287.901367 81.070618 21581.472656 87.298073 6345.196289 91.054848 13335.539062 92.549927 34441.242188 93.070168 14782.783203 95.08596 24670.597656 105.070381 21180.470703 107.085876 15942.288086 109.101631 18792.835938 117.070229 15684.776367 118.80175 5799.614746 119.085777 26284.144531 120.08078 97015.070312 121.101639 25346.761719 131.085739 22005.007812 133.101471 21573.386719 135.116669 7924.274414 143.085205 7351.203613 145.100983 22856.294922 147.116287 49038.835938 149.13295 14010.751953 157.101532 8388.048828 159.116776 52392.667969 161.132614 25669.892578 162.690765 5941.810059 163.148193 10468.833984 171.11734 10572.607422 173.132111 41703.925781 175.086212 40153.402344 175.147385 13306.133789 180.101608 112063.726562 182.059998 6517.431641 185.133224 9705.693359 187.148346 23652.505859 189.164307 8036.333984 199.148346 13557.273438 200.070114 28414.222656 200.155045 9255.704102 201.164383 8639.223633 203.179733 6380.766113 213.163757 30147.880859 217.09787 10841.150391 227.179352 12757.355469 235.107086 95145.28125 235.129089 8422.994141 245.092514 19125.677734 260.091248 33440.003906 263.10257 16964.644531 277.118195 35886.179688 283.241669 81072.578125 295.128143 141924.8125 320.598755 6384.950195 329.854675 6112.563965 388.282776 12478.249023 435.915771 7449.14502 450.325531 6381.958008 535.349548 9414.395508 595.371033 81080.914062 END IONS BEGIN IONS TITLE=CCMSLIB00017426640 PEPMASS=595.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H50N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23,25-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1 INCHIAUX=SJQXHSBROFSLJS-WNVQFPOKSA-N PUBMED=progesterone_b3.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426640 SCANS=143 86.171989 6087.689453 88.039673 10937.570312 91.054619 5428.948242 92.553772 26921.521484 95.086014 7420.836914 115.06456 6045.817383 120.080711 59087.65625 121.101089 10313.90625 123.160133 5237.202637 135.116959 9188.791016 145.100235 8066.34082 147.116974 11084.371094 149.132889 9587.860352 154.671234 6506.068359 159.116913 9881.088867 161.131973 14543.643555 163.148163 8019.651367 173.132584 7967.394043 175.08638 23735.546875 175.148926 9069.474609 176.476608 5766.337402 178.774063 6274.598145 180.101349 71320.835938 187.148407 11387.529297 200.071289 22579.173828 201.163666 6243.624512 217.098251 9335.899414 235.106613 55330.816406 260.091614 16496.884766 263.102783 7773.533691 277.118134 18213.339844 283.241516 50013.050781 295.128174 68610.625 301.251251 8352.368164 370.085846 6386.845215 388.283783 46963.09375 535.352173 16553.322266 595.373108 269944.25 1057.122559 7167.128418 END IONS BEGIN IONS TITLE=CCMSLIB00017426641 PEPMASS=464.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=CIIIGBDMJPMMKK-ACWUKUIQSA-N PUBMED=progesterone_b3.mzML:scan:2609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426641 SCANS=144 75.313026 5395.033691 77.039612 6909.375488 79.054741 11641.364258 88.039963 8664.793945 92.553383 20325.160156 103.048317 6295.329102 103.054932 14020.479492 104.058037 8955.40918 105.063797 13878.423828 105.070137 764895.625 106.066597 10928.735352 106.073448 507516.75 106.080917 11451.415039 107.07682 76119.953125 109.101929 10270.101562 121.952217 6009.79248 122.096573 12150.048828 123.099808 7718.866211 148.059906 29222.705078 149.106857 10400.676758 149.132294 10019.554688 150.110504 14299.524414 163.147675 7206.415527 176.237732 6395.26709 189.163116 7697.837402 210.127289 608653.0 210.156677 9782.958008 211.130692 1106449.5 212.134033 451743.71875 253.169342 557874.375 253.189362 10305.27832 254.172607 1229701.125 254.201477 12528.499023 255.175858 684418.0 285.257172 14556.699219 343.205109 14279.021484 344.275085 6180.210938 348.888458 8026.139648 353.737823 7073.012207 464.292725 759474.9375 618.083252 6182.995605 719.382324 7866.119629 830.4599 8165.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017426642 PEPMASS=543.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,22-27,33,36H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1 INCHIAUX=IIUVDGOAPOPIJZ-SWIUZSMCSA-N PUBMED=progesterone_b3.mzML:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426642 SCANS=145 51.358952 5106.535156 54.334381 5268.195312 60.373169 7107.754883 60.376492 56043.960938 65.201218 5783.193848 67.054909 7221.574219 76.621162 6490.059082 79.054764 8624.705078 81.07048 32090.962891 83.085968 10077.56543 90.228897 5733.853516 91.054123 6570.960449 92.552322 26822.824219 93.070374 26795.691406 95.060707 16502.330078 95.085983 49337.546875 96.068497 39544.109375 97.076134 16510.886719 99.746811 6366.274902 99.823433 5872.024902 101.816193 6815.133789 105.069817 5908.842285 107.086014 30714.087891 109.07621 298337.625 109.081757 7888.307129 109.101463 27950.318359 110.071358 18110.257812 119.085579 13964.050781 121.101189 28912.691406 123.116508 14510.716797 124.08712 36375.066406 124.786072 5989.100098 126.102478 93169.46875 133.100677 20855.675781 135.116409 30919.099609 147.116882 20870.324219 149.132156 30281.986328 150.102112 29925.150391 153.065506 108955.46875 161.132004 27969.955078 163.147949 18414.876953 166.097702 16448.525391 168.113037 68577.0 170.092072 225623.25 175.148422 22393.570312 179.128387 7412.844238 180.112747 41533.773438 184.273849 7513.866699 189.162933 13900.733398 194.092346 41523.375 197.139069 43863.046875 198.379318 6287.700684 201.163971 5945.554199 212.085922 4745.480469 212.102432 358099.65625 224.102295 131425.859375 231.960358 6272.929199 241.103302 14316.925781 241.108658 9555.230469 241.12883 555493.0 241.154236 14098.887695 332.294281 29869.105469 342.745422 7113.80127 463.065002 7037.432129 509.186859 7351.483887 525.379028 46406.957031 537.433716 6517.45752 543.389099 1074303.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426643 PEPMASS=543.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H50N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,22-27,33,36H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1 INCHIAUX=IIUVDGOAPOPIJZ-SWIUZSMCSA-N PUBMED=progesterone_b3.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426643 SCANS=146 51.066818 4833.923828 60.37645 21134.396484 67.05481 7165.224609 81.070267 18054.625 82.161118 7009.943359 92.5532 27332.662109 93.070282 7619.134766 95.085693 16622.59375 96.068604 8948.472656 107.08551 12821.420898 109.076172 89043.25 109.101334 10203.922852 110.071442 13983.421875 119.085426 12106.422852 121.100754 13231.964844 123.116302 5567.341797 124.0868 9071.016602 126.102501 32859.644531 133.1008 8948.44043 135.116821 7485.023926 135.708893 6371.839844 147.116623 7233.990723 149.131943 16004.660156 150.102814 6902.385742 153.06575 24460.039062 156.076233 7048.55127 161.132584 11328.535156 163.147903 7365.324707 164.082428 7606.044434 168.113129 27898.109375 170.091888 71009.960938 175.147858 11439.270508 180.113144 14006.791992 194.091949 8502.212891 196.220642 5359.068359 197.139648 20218.070312 201.891083 7183.896973 212.102432 126283.257812 224.102585 38609.648438 241.128967 147884.578125 265.031677 5990.446777 285.256348 7813.562988 481.14209 6369.304688 525.378113 33132.667969 543.389099 371497.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017426644 PEPMASS=478.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 INCHIAUX=IKTVVPMBOBSUSI-REOQGYFWSA-N PUBMED=progesterone_b3.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426644 SCANS=147 51.259251 5128.69873 53.151169 12846.342773 57.819618 4897.295898 70.065689 32077.529297 78.299492 5015.097656 79.054428 5650.737305 81.070267 24523.175781 83.086273 8301.951172 85.883636 5025.753906 92.551247 30637.080078 93.070358 11990.956055 95.08596 28115.666016 105.070297 6859.810059 107.085426 16028.825195 109.10144 18235.402344 113.070999 33832.433594 114.054901 6406.090332 115.08654 13309.783203 116.070663 6568.598145 119.085518 9010.164062 121.10099 17060.845703 123.116547 11953.301758 135.116364 20892.099609 147.116333 8066.135254 149.132492 31751.0 159.076187 136690.125 161.132126 19593.966797 163.147949 22253.757812 175.148102 22740.982422 176.103012 31505.291016 189.163605 23247.03125 199.6586 5564.370605 203.179367 11855.032227 203.994263 6192.935547 235.773209 5103.692871 285.257538 30751.515625 320.420288 5731.659668 418.330017 6601.394043 435.356232 17738.541016 443.32373 6052.313477 460.348419 10389.566406 461.336548 77525.601562 478.362579 247433.375 478.431183 12623.089844 END IONS BEGIN IONS TITLE=CCMSLIB00017426645 PEPMASS=478.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 INCHIAUX=IKTVVPMBOBSUSI-REOQGYFWSA-N PUBMED=progesterone_b3.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426645 SCANS=148 51.25742 5874.423828 51.25951 23243.724609 53.148621 13203.256836 53.15131 73984.21875 55.054989 8128.849121 59.258129 6122.388672 64.708908 6024.202148 67.054916 31180.09375 69.070602 13406.513672 70.065826 175923.25 79.054718 24203.441406 81.07048 108930.242188 83.086052 28298.589844 85.70948 5820.259766 91.054939 12693.094727 92.549171 33722.015625 92.555428 14338.177734 93.070198 53342.003906 95.085953 149015.875 97.10144 18548.787109 97.209412 6812.950684 98.467949 6817.085449 105.070221 32926.226562 107.085823 98254.984375 109.101448 91549.28125 112.837563 6642.27002 113.071136 259723.234375 114.055443 40570.972656 115.086769 99918.179688 116.070518 38975.503906 119.085678 53374.328125 121.101196 112720.085938 123.11676 59874.640625 130.097504 12151.105469 133.101273 59455.441406 135.116638 119864.867188 137.132294 26517.132812 141.065582 16060.155273 145.100769 10210.519531 147.116348 62443.40625 149.132385 174035.84375 159.065506 14043.374023 159.076157 814416.3125 159.116974 7894.656738 161.132355 89781.367188 163.147842 108942.484375 173.13179 7600.179199 175.147888 129498.507812 175.901535 6711.816895 176.102692 173273.46875 177.163223 46893.421875 187.14827 7189.510254 189.16362 120786.265625 201.163696 14755.007812 203.178955 86871.039062 215.178467 15475.473633 217.195816 12996.484375 229.195541 15723.941406 259.241302 24383.126953 285.256866 156705.40625 307.251007 6913.739746 307.439148 8194.862305 320.294189 38320.371094 399.253296 6972.981934 417.346039 26324.677734 418.332245 21497.21875 435.35611 69884.546875 460.352722 8337.194336 461.285889 8715.988281 461.336151 446039.75 462.099548 6830.508301 478.362976 1396998.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426646 PEPMASS=478.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 INCHIAUX=IKTVVPMBOBSUSI-REOQGYFWSA-N PUBMED=progesterone_b3.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426646 SCANS=149 50.563122 4216.103516 53.151138 6866.17334 58.13084 4558.17627 66.854439 4821.286133 70.065651 15985.418945 72.483994 4427.831543 74.189034 4443.779297 81.070236 12097.916992 92.548668 12196.722656 92.554527 12293.237305 93.069977 7962.774902 95.085716 14856.030273 105.070236 8181.04248 107.085457 7874.029297 107.166054 4647.780762 111.251541 7323.322754 113.071297 24272.533203 114.055183 6996.429688 115.086617 6614.555664 116.070427 5478.141602 119.085457 5773.827637 121.101196 10453.59375 128.943069 5828.661133 131.48616 5966.752441 133.099945 5707.180664 135.116531 8731.369141 147.116669 6455.398926 149.132004 17387.486328 159.07605 85904.414062 161.131805 7030.569824 163.148224 8629.355469 175.14801 19748.761719 176.102509 12286.837891 189.162537 10536.466797 203.179062 9571.139648 285.256927 18895.279297 352.205658 6387.205078 411.220642 5590.057129 461.336639 38609.921875 478.362915 121135.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017426647 PEPMASS=500.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,30-31H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1 INCHIAUX=IKTVVPMBOBSUSI-REOQGYFWSA-N PUBMED=progesterone_b3.mzML:scan:1731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426647 SCANS=150 76.648827 5517.088379 79.054771 6703.175293 81.070457 43174.820312 88.81118 5080.693848 91.054573 14100.511719 92.549202 9548.333008 92.554962 11772.678711 93.070137 29319.832031 95.085716 31706.134766 100.164886 5618.145996 102.055222 350096.0 102.060562 6371.643555 105.070168 34443.988281 107.085587 32647.953125 109.101196 27484.476562 117.070107 8012.765137 119.085403 36905.03125 121.101227 38130.226562 123.116577 10811.425781 131.085526 29304.705078 133.100922 62369.617188 134.902954 6215.882324 135.116516 23465.679688 138.052124 23514.283203 143.085571 11962.067383 145.101059 30115.154297 147.116577 69626.414062 149.132401 43913.542969 153.06308 48058.632812 157.076614 5721.79834 157.100998 16314.806641 159.116394 73193.515625 161.132202 56274.933594 163.147369 27240.902344 171.116806 11351.779297 173.13205 63581.40625 175.147278 28137.734375 177.164124 7045.511719 181.057755 10305.425781 185.131836 19090.994141 187.147415 38889.085938 189.164642 12567.105469 198.084732 16214.040039 199.147507 17050.181641 200.031403 225922.15625 200.155228 6637.223633 201.163406 22362.505859 201.415131 7381.42627 203.178925 14734.496094 213.163086 42097.3125 215.179199 13294.757812 227.178635 33099.800781 241.194595 10879.558594 283.241211 216691.984375 302.018219 5819.399414 306.492279 5752.701172 314.002167 6706.585938 402.24588 11524.648438 402.299438 296931.40625 439.326935 9354.583984 457.335876 15904.618164 483.319183 29004.830078 500.2742 267439.0 500.34436 398878.78125 1019.618652 6660.378418 END IONS BEGIN IONS TITLE=CCMSLIB00017426648 PEPMASS=462.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO5/c1-16(29)20-9-10-21-19-8-7-17-15-18(28-23(25(32)33)5-4-6-24(30)31)11-13-26(17,2)22(19)12-14-27(20,21)3/h17-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=AVCHZEOHDBGUQN-MGPLTCFISA-N PUBMED=progesterone_b3.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426648 SCANS=151 51.368649 4354.292969 55.072151 4545.532715 58.414928 4530.721191 67.054893 11962.03418 69.070549 5226.105957 79.054947 12751.049805 79.063728 9427.167969 81.07045 42434.625 83.085876 7988.331055 88.039818 12626.205078 91.05442 11336.410156 92.550377 19072.347656 93.070297 31137.414062 95.058434 7185.540039 95.085922 48615.03125 97.074158 28693.638672 97.101357 9496.053711 105.070221 72762.84375 106.049896 13019.708984 107.085777 52283.996094 109.101227 40303.816406 117.069923 23363.121094 118.064728 6570.157715 119.085663 43387.957031 121.101547 34154.25 123.116783 21655.433594 128.10675 5778.677246 129.070145 7962.170898 131.085388 56205.78125 133.100937 79233.421875 135.116425 23675.761719 137.132202 8699.640625 143.085114 16916.078125 145.101135 52459.789062 145.133301 8213.954102 147.116409 68715.179688 148.060211 60556.574219 149.132202 69673.703125 157.101044 19950.753906 159.116699 68758.3125 161.132202 59523.8125 163.147873 24325.789062 165.162979 11446.100586 171.116516 14873.509766 172.122879 6023.675293 173.131897 78024.015625 175.147339 26135.892578 177.16301 8656.027344 185.131943 18997.794922 187.148148 53512.792969 189.163773 15569.425781 199.148087 23356.640625 200.155716 13407.625977 201.163788 27112.941406 203.179794 12944.393555 213.163132 55940.019531 214.172043 6903.538574 215.178436 25738.927734 221.106506 19884.693359 222.109482 18671.957031 227.178726 46746.625 241.192322 7160.945801 257.225891 33704.339844 283.208771 11873.003906 283.241272 323268.875 283.274261 7563.628418 315.268097 14513.40625 329.26413 20023.792969 342.16806 15441.325195 462.224548 34156.402344 462.319489 93577.28125 462.412994 54678.398438 467.509186 5594.839844 470.638947 5463.683105 END IONS BEGIN IONS TITLE=CCMSLIB00017426649 PEPMASS=462.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO5/c1-16(29)20-9-10-21-19-8-7-17-15-18(28-23(25(32)33)5-4-6-24(30)31)11-13-26(17,2)22(19)12-14-27(20,21)3/h17-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=AVCHZEOHDBGUQN-MGPLTCFISA-N PUBMED=progesterone_b3.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426649 SCANS=152 50.992241 3836.41748 51.36869 8572.642578 51.649391 3781.199951 53.896141 4154.690918 62.733219 4176.725098 79.307091 4839.080566 81.070053 7233.085449 88.039467 7467.376465 89.507446 4710.814941 92.552917 20126.183594 93.070099 10565.526367 95.085793 11115.12793 105.070213 11227.660156 107.085899 10610.085938 119.085823 9467.011719 120.995483 5228.126465 121.101097 14408.100586 123.116966 5363.789551 131.085968 11755.011719 133.101013 21140.994141 135.11647 8330.155273 145.100571 12513.925781 147.116455 18527.787109 149.132416 5960.025879 151.816559 4869.283691 159.11647 13582.857422 161.131714 8623.429688 173.131958 9924.193359 177.16449 7398.23584 187.147308 14315.399414 213.164093 12353.52832 215.17923 9456.859375 227.177948 8636.770508 283.238678 5153.154785 297.255554 16704.611328 322.655365 5406.6875 341.007935 5583.270996 402.299408 27597.509766 462.254486 6454.933105 462.319244 165070.859375 462.398651 27766.650391 END IONS BEGIN IONS TITLE=CCMSLIB00017426650 PEPMASS=495.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426650 SCANS=153 79.054817 42928.859375 81.065559 15609.483398 81.070427 508414.8125 81.07415 8644.237305 81.075432 11865.191406 82.073624 7278.759766 91.054573 29242.203125 92.049927 60040.214844 92.551224 29492.871094 93.070267 72705.703125 95.049637 10202.59082 95.085869 83850.976562 97.101303 28508.042969 99.148163 7014.842773 105.065323 5677.920898 105.069992 66886.054688 107.085716 88962.390625 109.101334 79838.148438 110.060143 19926.492188 117.069656 13325.982422 119.085609 53394.679688 120.044411 2715775.0 120.062141 16066.599609 121.047882 11239.741211 121.101051 66656.929688 123.116882 31243.839844 131.085388 48140.828125 133.101135 87442.054688 135.116486 85300.914062 137.131805 9042.18457 143.085251 11539.291992 144.433105 7025.836426 145.101181 69798.445312 147.116531 121071.859375 147.128189 7998.670898 149.132217 84673.570312 157.100662 14499.97168 159.116592 96444.179688 161.13208 143029.828125 163.147934 18863.181641 165.163864 9870.948242 171.116745 7379.058594 173.132111 114993.625 175.147827 131018.492188 177.164093 14435.470703 185.13266 18617.697266 187.147827 187130.3125 188.041504 7471.348633 189.163437 108749.804688 191.179123 9964.679688 195.076492 29532.523438 199.147919 28960.234375 201.163269 100948.960938 203.179092 35430.855469 213.16243 34133.242188 215.178955 54568.425781 217.194565 53953.898438 227.17868 65982.773438 236.874802 8192.375 241.194366 23014.386719 255.210785 14843.760742 257.22525 45143.382812 283.241241 861751.25 284.242706 11157.232422 301.251648 56444.597656 311.324402 8371.461914 402.276825 24774.986328 418.303925 9757.595703 420.288513 3439444.75 451.343414 14139.058594 477.312317 17160.326172 495.318054 206673.859375 617.964417 7595.328613 718.013184 11868.450195 797.90155 8067.611816 END IONS BEGIN IONS TITLE=CCMSLIB00017426651 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426651 SCANS=154 73.990822 5519.809082 81.070312 19339.857422 83.004494 5859.588867 91.054268 8773.790039 92.553291 26473.376953 93.070236 13206.302734 95.085762 12926.948242 95.104622 5246.405273 105.033653 12599.051758 105.070282 15349.676758 107.085358 8182.623047 109.101517 5855.722168 119.085716 9430.958984 119.616257 5534.957031 120.044456 161460.359375 121.101387 8414.191406 131.085785 9123.318359 133.100861 20051.330078 135.116516 12958.251953 139.188721 5753.181152 145.101196 10178.408203 147.116516 21583.605469 149.132172 10549.345703 157.100555 7223.231445 159.116806 22563.285156 161.132339 11816.404297 163.147156 5761.550781 173.132095 17492.240234 182.657715 5739.969727 185.131729 6750.92334 187.147476 13234.569336 195.075897 24642.863281 199.146469 6887.411621 208.112106 20070.064453 213.162201 8059.208496 221.092117 10639.736328 227.179047 13502.463867 283.24118 37388.148438 289.671753 5409.809082 420.289337 109813.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017426652 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426652 SCANS=155 50.985279 5746.213867 53.38633 4874.071289 61.184761 6113.180664 62.292709 6335.656738 65.039291 9738.260742 67.054787 20310.802734 69.070549 9997.739258 72.76178 7464.190918 79.054718 30490.212891 81.070442 224625.53125 83.0858 8423.480469 91.05455 31782.273438 92.049957 56730.78125 92.553757 23943.166016 93.07032 73689.664062 95.085869 82845.789062 105.033813 21177.507812 105.070107 102192.09375 106.037086 9941.232422 107.085663 75953.710938 109.101334 75673.234375 110.06012 22383.677734 112.609001 6015.418945 117.069946 13777.379883 119.085548 85288.554688 120.044411 1928693.125 120.062134 14537.737305 120.079437 9048.154297 121.101173 83242.25 123.116821 36564.167969 131.085434 74798.523438 133.101181 126321.429688 135.11676 51011.5625 143.08522 22529.9375 145.100998 83557.65625 147.116455 147340.625 149.132248 73252.085938 151.111603 10030.124023 157.101395 36411.933594 159.116394 132091.703125 161.13208 85576.976562 163.147354 36912.667969 171.116653 21422.085938 173.132156 131871.5 175.08638 19413.230469 175.147949 68366.828125 177.102997 6929.656738 177.164581 10109.223633 185.131531 34016.835938 187.147659 83091.0625 189.163528 34002.492188 195.076141 96680.46875 199.1483 45380.378906 200.156021 15755.979492 201.163284 47543.511719 203.179321 19976.394531 213.163147 61726.332031 215.179626 27426.158203 217.194519 10757.270508 221.091644 255213.765625 222.094727 6974.549805 222.236221 6920.18457 225.110764 7153.783203 227.179108 49532.789062 241.193222 10432.420898 257.227173 8345.270508 283.209259 8398.09375 283.241394 325182.125 283.273956 9766.567383 301.252991 14084.570312 402.276764 21987.636719 420.288605 3105077.5 420.404297 18870.185547 477.304382 9547.90332 495.312744 14731.978516 END IONS BEGIN IONS TITLE=CCMSLIB00017426653 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426653 SCANS=156 70.26664 5760.02002 72.42012 4933.591797 75.214149 6086.07373 75.838867 5462.637207 79.054733 15456.799805 81.070457 92516.703125 83.086014 17579.15625 86.318398 5963.919922 91.054764 18986.146484 92.049957 22694.197266 92.553093 40126.535156 93.070297 48658.550781 94.065437 9558.900391 95.085876 75442.039062 97.101212 10595.295898 102.958344 5957.914551 104.241417 6226.726074 105.070099 75742.851562 107.085716 69254.101562 109.101357 65849.257812 110.060493 10369.18457 110.665466 6093.621094 118.949493 5792.179199 119.085602 55137.925781 120.044418 1622474.875 121.101067 74821.320312 123.116798 27882.384766 131.085144 50569.339844 132.080597 27194.384766 133.100906 67203.585938 135.116684 122174.195312 137.050522 5593.457031 137.095474 8881.77832 137.132126 7695.246582 145.100815 77881.140625 147.116608 114891.085938 149.070953 14953.045898 149.132202 78420.445312 151.111679 10132.011719 157.100891 14611.398438 158.059814 12772.324219 159.116547 118589.484375 161.132156 158232.390625 161.600113 6062.835449 163.147568 42676.429688 165.12648 14808.508789 171.116852 17272.539062 173.132202 80285.804688 175.147873 74521.976562 177.163376 9750.916992 185.132401 19367.390625 187.147705 101591.523438 189.163803 27419.291016 191.143265 7880.783691 195.061646 6353.085938 195.076141 404290.84375 199.147659 26090.574219 201.163391 96585.570312 204.89679 6339.303223 213.163422 33117.691406 215.179977 18002.636719 217.194519 16485.216797 227.179947 38930.464844 233.091385 61651.433594 241.194321 48581.550781 243.211212 7632.314941 255.211441 10445.679688 257.225677 54733.113281 283.209473 16324.088867 283.241211 331860.40625 301.251465 59932.429688 376.263275 114196.234375 394.30954 18119.070312 402.278107 203016.625 420.288544 1673593.125 438.298309 10999.714844 451.291901 13006.069336 460.439178 7142.844238 477.310333 29087.001953 495.319885 277095.625 631.150513 7036.174805 813.811584 7136.656738 END IONS BEGIN IONS TITLE=CCMSLIB00017426654 PEPMASS=517.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426654 SCANS=157 81.070351 46210.019531 86.34948 5300.235352 86.639633 4913.652832 92.049782 7234.811035 92.551231 24667.089844 93.069702 7651.342773 110.059387 7120.863281 120.044456 347900.75 120.842979 5160.827637 121.101547 7863.705078 121.791313 5467.248047 123.117302 5661.035156 131.238525 5725.766602 133.100632 9601.599609 145.101471 7429.970703 147.116241 8525.486328 149.13269 7865.716309 159.116669 9940.994141 160.557541 5978.3125 161.132263 12769.158203 175.148071 11235.675781 187.148605 9784.384766 189.164505 6641.696777 201.164551 7456.630859 217.195435 8845.21582 227.179123 7363.228027 252.787842 6789.691406 283.241608 66011.304688 351.224548 7774.810059 419.332184 8489.064453 420.288818 202417.15625 442.273529 17740.0625 499.292328 35185.0625 517.30249 1453444.125 691.456787 12029.113281 END IONS BEGIN IONS TITLE=CCMSLIB00017426655 PEPMASS=517.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=FAIQHIVBJRIUNM-BZANYPONSA-N PUBMED=progesterone_b3.mzML:scan:2670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426655 SCANS=158 51.136269 5573.949219 57.477989 45009.363281 60.515369 5625.714355 65.039757 6575.148926 81.070473 58674.511719 92.548859 12998.147461 93.070442 9643.246094 95.086037 7956.70166 105.069778 16526.763672 107.085762 9443.789062 109.101433 11301.835938 118.811852 6403.422852 119.0858 10139.805664 120.044434 368197.09375 120.368568 6890.893555 121.101768 8702.037109 133.100845 19238.154297 135.116714 10018.962891 147.116577 12212.814453 149.132721 7871.260254 159.116196 17478.886719 161.132019 13083.756836 171.479843 7357.288574 175.14711 9648.789062 201.162994 7097.781738 281.26651 7721.247559 283.242401 37823.398438 420.288788 396660.71875 430.461792 8182.57666 499.293457 18893.359375 517.30249 825755.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426656 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=LXOKEOJUFXCLGV-IBDBHHCTSA-N PUBMED=progesterone_b3.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426656 SCANS=159 53.551842 5157.297852 55.11705 4920.887695 56.39336 4322.143555 57.97831 4682.020996 67.054893 7940.012695 72.045013 6938.158203 74.518013 4827.675781 79.054749 15157.398438 80.112999 4830.209473 81.070427 192049.078125 82.20359 6208.763672 86.096863 64440.796875 91.054619 15527.345703 92.549881 24555.193359 92.556183 8735.655273 93.070137 38964.722656 95.085777 25340.935547 97.101547 5619.587402 105.069931 36229.183594 107.085709 32683.302734 109.10125 22589.056641 116.577187 5966.782715 117.070053 10799.455078 119.085533 26658.513672 121.101303 43906.121094 123.116837 8485.292969 124.97905 4692.603027 128.106918 112728.921875 131.085251 14281.506836 133.101196 46240.785156 135.116577 22403.927734 145.075638 7645.812988 145.100861 20949.667969 145.133286 477207.90625 147.116226 45050.445312 149.132126 22851.515625 157.100845 6745.834961 159.116699 34088.542969 161.132324 42417.425781 163.148163 5837.72998 171.116592 11993.767578 173.131882 38195.167969 175.147491 38548.546875 185.132614 11078.463867 187.14801 30663.796875 189.164047 15329.102539 199.148911 12243.40625 201.163116 31524.080078 203.178452 10219.173828 213.162979 25034.617188 215.179276 16686.646484 217.195084 11118.354492 227.179321 20124.125 257.225403 13630.386719 275.105713 7436.044434 276.113281 11299.571289 283.209534 8385.264648 283.241302 291396.875 289.144257 15983.921875 301.250183 32902.511719 307.155518 7954.86377 346.173584 5209.790039 352.822418 4930.492188 445.223572 26122.283203 445.377808 334547.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426657 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=LXOKEOJUFXCLGV-IBDBHHCTSA-N PUBMED=progesterone_b3.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426657 SCANS=160 72.452888 5584.041016 81.070549 28843.740234 83.900101 4651.066895 86.096603 20035.955078 92.552162 28677.898438 93.070053 11141.828125 95.085693 6177.18457 105.069809 18415.269531 107.085022 8467.932617 109.101059 9154.754883 112.111702 7166.979004 119.085358 10851.949219 121.100883 12149.374023 128.106934 36462.59375 131.085983 6126.439941 133.100647 22441.1875 135.116745 7991.637207 145.1008 7774.154297 145.133347 145372.140625 147.116119 22259.726562 149.132217 9527.230469 159.116043 15297.443359 161.131653 13788.503906 163.14679 7302.136719 163.655304 5133.694336 166.627914 5284.228027 171.14888 45464.039062 173.131714 14048.222656 175.146622 5780.484375 187.147079 9561.895508 201.163651 7201.578613 215.179031 7180.574707 227.179703 9394.494141 283.241364 42267.175781 427.161499 10676.181641 427.367218 209886.71875 445.376129 232247.125 722.15271 5639.625977 840.374207 6112.40918 END IONS BEGIN IONS TITLE=CCMSLIB00017426658 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H48N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21,23-26,29H,5-18H2,1-4H3,(H,30,31)/t19?,21?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=LXOKEOJUFXCLGV-IBDBHHCTSA-N PUBMED=progesterone_b3.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426658 SCANS=161 62.547138 4670.404297 67.354408 4262.949707 75.036079 4772.306152 76.764397 4955.466309 79.054497 5359.759766 81.070396 30720.164062 86.096863 40145.636719 91.054802 29650.806641 92.554123 15189.239258 93.070061 15353.792969 95.085854 24961.875 104.049698 15560.869141 105.033623 11493.166016 105.069977 18544.978516 107.08567 25949.904297 109.101334 19456.888672 118.06514 17682.111328 118.835373 5562.090332 119.085312 19596.876953 120.080711 17182.371094 121.06485 8102.972656 121.101151 25449.212891 128.106918 96578.0 130.064789 9244.192383 131.059921 8789.083008 131.085312 20004.796875 133.100937 35961.652344 135.116348 15821.604492 136.075211 32860.546875 143.085876 6825.139648 145.075851 92480.484375 145.101151 31137.660156 145.133301 278319.46875 146.059799 18147.134766 147.116592 37604.757812 149.132553 18486.6875 151.075027 9649.371094 152.078568 7238.052246 156.136047 5514.666016 157.100479 9238.148438 159.116562 48343.007812 161.132233 18300.078125 163.146713 8230.786133 171.116241 10969.942383 173.13205 36432.5 175.147888 9492.097656 184.086884 6466.806641 185.082397 28884.677734 185.132339 12093.412109 185.265259 5412.115234 187.073181 6590.219238 187.147964 31089.9375 188.0811 7791.419922 189.163879 11147.210938 199.147842 9391.336914 200.156113 11884.657227 201.163422 16562.064453 202.097885 17717.923828 206.096237 6541.181641 213.163467 24214.667969 214.171738 6996.904297 215.179504 19246.744141 227.178818 48079.96875 233.106415 9342.395508 246.100586 6990.38916 248.118088 8728.28125 249.101425 9947.410156 250.109039 7877.987793 255.17041 5180.554688 265.132935 16506.078125 272.116211 6355.224609 275.104706 86134.015625 275.13092 9442.692383 276.112213 104410.992188 276.141388 9900.774414 283.240784 76064.578125 285.114136 6207.518555 287.12796 11070.573242 288.136688 10408.041016 289.143646 157949.1875 290.128204 68944.859375 291.135834 53577.203125 307.153839 72683.273438 308.138947 23508.146484 309.146454 35290.292969 329.193298 6234.994629 377.174622 50397.109375 395.186493 7241.655273 427.210876 41951.816406 445.222656 575263.8125 445.273041 20823.873047 445.377777 870257.875 581.234375 7162.360352 717.840637 8031.407227 731.703064 7131.700684 768.19812 6095.570312 END IONS BEGIN IONS TITLE=CCMSLIB00017426659 PEPMASS=450.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=phentermine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H47NO/c1-21(32-29(2,3)20-22-9-7-6-8-10-22)26-13-14-27-25-12-11-23-19-24(33)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,21,23,25-28,32H,11-20H2,1-5H3/t21?,23?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=OMMIPHZKJUEZHB-CXPGGWMTSA-N PUBMED=progesterone_b3.mzML:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426659 SCANS=162 50.041229 31159.783203 55.05489 3921.644531 63.694641 4049.866943 67.054497 4348.928711 68.340073 5481.729004 70.989288 3883.823242 79.054703 5952.525879 80.562309 4940.645996 81.070267 18563.705078 91.054489 12583.463867 92.551407 21128.085938 93.070229 17405.671875 95.085693 21064.951172 105.070061 131302.171875 106.816917 5410.90918 107.085716 27753.585938 109.101219 12652.224609 117.069794 16033.386719 117.505913 4407.545898 119.085289 17368.988281 121.10096 17101.859375 122.096474 17992.808594 123.11689 16716.449219 131.085358 26617.628906 133.101044 37930.066406 135.11673 13031.754883 137.095444 10504.832031 137.454803 4849.276367 143.085037 11658.385742 145.100632 28054.714844 147.116486 33373.558594 149.131851 8374.898438 157.100861 6769.655273 159.116608 26787.876953 161.132202 16717.625 163.146774 6928.979492 173.132431 13097.270508 175.147415 9381.533203 185.132141 13375.825195 187.147873 24602.962891 198.222183 5270.737793 199.148544 10440.413086 201.162292 11280.802734 213.163742 21341.236328 214.665939 4907.479492 215.178909 12165.637695 219.410751 5150.055664 227.179367 11339.354492 240.298218 4949.595703 297.256165 19866.019531 450.323273 15893.249023 450.371826 641705.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426660 PEPMASS=470.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=LWNUBFUUKCYZMC-NHXNABSZSA-N PUBMED=progesterone_b3.mzML:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426660 SCANS=163 52.259621 65223.984375 52.262299 351736.59375 55.054939 42683.375 67.054787 106152.742188 67.853088 24421.300781 69.070717 33191.910156 71.176804 22677.648438 77.332764 21536.273438 79.054863 88505.640625 81.070412 323317.875 83.085907 104830.242188 85.650902 30965.548828 87.498573 23756.191406 91.054619 441308.59375 92.551582 173562.796875 93.070236 260396.265625 93.852043 22969.904297 95.049408 120984.851562 95.085953 546206.0625 97.101463 33907.273438 105.069992 145171.265625 105.153503 25039.226562 107.08577 317237.78125 107.577553 32098.875 109.101517 302430.0625 116.819633 28027.480469 117.588051 34886.289062 119.049118 476366.1875 119.085663 147508.484375 121.101082 296728.71875 123.11657 171936.921875 133.100876 189207.53125 135.116653 361325.90625 136.051544 89298.078125 137.059586 62820.992188 137.132156 45962.046875 147.116547 192724.59375 149.132263 511492.03125 151.075104 5471104.5 151.147705 32535.154297 159.115891 45259.253906 161.132187 223143.140625 161.737289 28752.714844 163.147614 254879.953125 168.101471 479644.90625 168.114731 40346.3125 173.132004 28495.644531 175.147644 339916.65625 175.875626 28360.546875 177.1633 130574.3125 189.163589 226770.109375 203.179352 174278.21875 210.380341 31251.224609 215.17926 59687.589844 229.194061 37538.851562 243.210403 30688.90625 285.257446 193329.578125 320.293823 30438.699219 332.292328 35142.761719 470.361847 6898471.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426661 PEPMASS=470.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=LWNUBFUUKCYZMC-NHXNABSZSA-N PUBMED=progesterone_b3.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426661 SCANS=164 52.260139 7441.802734 52.26231 21519.095703 53.61998 4508.890625 67.055023 6492.483398 79.054314 5620.544434 81.070396 26656.902344 88.094147 5273.930664 91.054733 21032.251953 92.548843 14017.941406 92.555077 11351.300781 93.070221 24305.962891 95.085953 46171.804688 105.069923 8719.958984 107.085709 23049.816406 109.101357 20568.804688 119.0494 24559.662109 119.085938 12060.551758 121.101501 28008.443359 123.11702 13785.380859 125.768188 5281.689453 133.100861 13311.181641 133.204605 4828.574707 135.116684 22408.337891 147.116791 14173.401367 149.132187 35806.945312 151.065384 6377.756348 151.075134 294170.3125 151.087524 8781.413086 161.132248 12330.017578 163.148026 19672.333984 168.101593 26994.867188 173.132568 6539.491211 175.147659 21111.681641 177.162979 5986.255371 178.524612 4788.423828 189.162903 24572.992188 192.456268 6567.536133 203.179367 15998.431641 226.994537 6018.603516 249.360397 5453.013672 249.386154 5648.083496 285.258148 18778.294922 376.029846 5996.42041 445.395813 6555.952637 470.293854 13369.405273 470.362061 418827.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017426662 PEPMASS=470.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=LWNUBFUUKCYZMC-NHXNABSZSA-N PUBMED=progesterone_b3.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426662 SCANS=165 50.260979 5981.209473 51.961781 5491.254395 52.262329 52745.183594 52.348949 4219.293945 55.055031 8547.339844 57.3508 5021.901855 67.054832 24190.625 69.070511 9011.197266 79.054688 16952.474609 81.070473 68674.9375 82.894073 4707.534668 83.085983 16176.918945 91.054626 54447.6875 92.553108 29093.857422 93.070282 50386.933594 95.049629 10208.314453 95.085938 102849.53125 105.070091 69133.601562 107.085762 63690.746094 109.101341 74918.21875 119.049202 61284.316406 119.085747 44929.878906 120.080856 26811.9375 121.101189 74116.421875 123.116814 39425.566406 131.085236 6028.871094 132.08078 42551.804688 133.101044 39032.203125 135.116714 75002.773438 136.051376 6634.846191 137.132141 13700.818359 145.100937 11894.291992 147.11673 50278.613281 149.132324 72262.34375 150.091263 13190.521484 151.065964 13730.071289 151.075119 668885.1875 159.116699 18082.410156 159.74675 6158.76416 160.11203 10991.995117 161.132187 65244.429688 163.147736 55721.40625 168.101654 54010.875 173.131882 13694.87793 175.147827 97170.851562 177.163773 23872.462891 187.147476 9513.303711 189.163345 28897.054688 201.163574 12341.703125 201.805954 5005.60498 203.178818 29237.720703 215.179596 8035.869629 217.195267 9965.978516 229.194672 14593.707031 255.210892 9528.818359 273.137115 9151.75293 273.220551 15070.375977 285.256714 50650.78125 320.296326 9116.959961 332.295319 7454.916504 333.160767 6704.013672 434.34024 45576.40625 452.350952 128863.984375 466.679047 6678.877441 470.361847 1057841.25 470.501709 9614.118164 END IONS BEGIN IONS TITLE=CCMSLIB00017426663 PEPMASS=470.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H47NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21-26,31-33H,6-9,11-16,18H2,1-4H3/t19?,21?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=LWNUBFUUKCYZMC-NHXNABSZSA-N PUBMED=progesterone_b3.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426663 SCANS=166 52.26226 26636.322266 54.096249 4244.655762 66.512703 4995.871094 67.054909 9938.983398 77.487534 4880.48291 79.054413 6574.024902 81.070343 51111.351562 83.086014 11864.311523 88.440781 5012.717773 91.05455 39665.097656 92.550423 29226.671875 93.07032 25049.673828 95.049408 9687.306641 95.08593 52812.738281 98.809021 4893.075195 105.070213 29602.609375 107.085899 26986.433594 109.101677 32764.195312 119.049278 45508.082031 119.08577 15441.72168 121.101044 36681.328125 123.11676 14342.84668 130.070724 5316.936035 132.080811 9327.780273 133.101105 25109.714844 135.116653 40099.152344 137.059494 6579.705078 145.1017 6925.508301 147.116943 26806.957031 149.132126 43312.171875 151.075119 447066.40625 152.078659 8627.505859 159.116943 12116.930664 161.132355 22508.423828 163.147858 23346.728516 168.10141 44569.949219 175.147476 28971.673828 177.164185 11961.905273 178.91954 5717.472656 187.148941 6130.927734 189.163467 16433.951172 203.179672 15143.833008 210.37941 5341.601074 215.178802 7311.144531 229.194855 11556.668945 259.480652 5431.424805 284.244659 10489.933594 285.255188 36272.179688 298.011475 5675.352051 347.735291 6234.081543 434.338562 16365.048828 452.350342 25844.029297 470.361877 544517.75 470.432922 8212.418945 END IONS BEGIN IONS TITLE=CCMSLIB00017426664 PEPMASS=527.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H46N4O4/c1-18(35)23-6-7-24-22-5-4-19-14-20(8-11-29(19,2)25(22)9-12-30(23,24)3)32-13-10-27(36)34-26(28(37)38)15-21-16-31-17-33-21/h16-17,19-20,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t19?,20?,22-,23+,24-,25-,26?,29-,30+/m0/s1 INCHIAUX=TYJBDXNTQCTNNN-GSSACYLVSA-N PUBMED=progesterone_b3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426664 SCANS=167 58.750408 4204.53125 71.359482 5012.165039 79.054688 8247.130859 80.657784 5835.053711 81.066063 8097.160156 81.070427 88636.851562 92.013123 5448.830566 92.551842 24123.550781 93.070473 13145.754883 95.085747 13522.619141 104.660538 5329.146484 105.070107 16823.744141 107.085609 14891.266602 109.101067 6109.550293 110.071426 129846.53125 110.90831 5704.063477 119.085442 11766.817383 121.10128 13029.3125 122.071152 20563.964844 129.903885 5512.26123 131.085281 12981.020508 133.101181 11007.317383 135.116821 7802.591797 138.066116 9509.416016 145.100998 7581.070312 147.116638 23843.060547 149.132294 13404.270508 152.081375 12685.731445 156.076584 70943.320312 159.116318 17644.201172 161.132233 13645.52832 164.081696 26742.935547 173.132278 16569.759766 175.148193 6795.032715 180.076492 22431.253906 181.107925 22895.671875 187.147919 21520.933594 198.087097 18598.003906 201.163254 13836.874023 203.178665 8491.640625 204.277893 5767.863281 208.111313 14341.120117 209.103897 12572.702148 210.0867 82049.632812 226.121735 11515.87207 227.113144 191782.75 283.241058 120196.015625 302.169373 17697.277344 509.34491 15263.867188 527.358276 10094.814453 END IONS BEGIN IONS TITLE=CCMSLIB00017426665 PEPMASS=527.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H46N4O4/c1-18(35)23-6-7-24-22-5-4-19-14-20(8-11-29(19,2)25(22)9-12-30(23,24)3)32-13-10-27(36)34-26(28(37)38)15-21-16-31-17-33-21/h16-17,19-20,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t19?,20?,22-,23+,24-,25-,26?,29-,30+/m0/s1 INCHIAUX=TYJBDXNTQCTNNN-GSSACYLVSA-N PUBMED=progesterone_b3.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426665 SCANS=168 50.116779 4313.515137 52.757931 4330.066406 54.196098 4529.937012 58.595058 8205.395508 64.085068 4507.283691 81.070183 8410.525391 84.15387 5745.117188 92.549942 17507.140625 95.085907 9074.508789 98.612106 5525.365723 105.070084 10548.118164 110.071411 115618.742188 110.078537 8531.181641 119.085876 7548.898438 122.071037 9620.540039 123.116524 7350.064453 131.085327 10955.246094 131.402161 5251.488281 133.101105 18244.744141 136.923706 6244.833496 145.101715 8016.083984 146.78067 4945.844727 147.116623 15128.8125 149.132401 9420.323242 151.111404 5879.250488 152.081818 23758.638672 156.07634 64893.332031 159.116806 18000.375 161.132233 11695.334961 163.148651 5823.969727 164.08168 20473.050781 173.132355 13011.333984 180.076508 12038.974609 181.108139 10897.679688 187.147385 11433.580078 198.0867 66593.335938 199.148087 6870.188965 210.087311 45642.566406 213.163239 6459.76416 227.113434 48171.472656 227.179764 11692.157227 251.684647 5513.766602 283.212433 6817.088379 283.241821 31486.251953 390.2995 39836.691406 476.147308 5663.222656 527.278503 13118.84375 527.358337 190690.40625 527.423889 4292.60498 END IONS BEGIN IONS TITLE=CCMSLIB00017426666 PEPMASS=447.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1 INCHIAUX=WPMVLUJMDXFBDQ-SBJIVGBJSA-N PUBMED=progesterone_b3.mzML:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426666 SCANS=169 60.268921 5683.088867 61.244411 4302.48877 72.044724 7220.991699 72.387787 4439.455566 81.070229 19180.337891 86.096893 43111.808594 86.943123 4919.070801 91.054527 10148.833984 92.548347 7476.799316 92.554443 12670.632812 92.598373 4960.323242 93.07032 15597.50293 95.085953 34626.058594 98.962387 6758.638184 105.070152 13622.044922 107.085564 10677.691406 109.101448 22010.996094 114.091553 9120.871094 119.085571 6922.112305 120.080833 54254.007812 121.101051 15977.767578 123.116501 5997.629395 128.106857 64320.449219 128.11528 8833.267578 133.100754 7604.29248 135.116638 14451.128906 145.133392 111210.648438 147.116394 12913.174805 148.075424 63280.109375 149.022995 9361.571289 149.132507 20397.650391 161.132416 14169.999023 163.14827 11979.327148 175.147903 18374.695312 177.163177 6655.218262 181.724625 5427.056641 190.085617 32370.910156 203.17897 7867.09668 208.111969 11941.275391 285.260132 5986.671875 369.141449 18147.001953 447.329254 10769.099609 447.393311 517963.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017426667 PEPMASS=447.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1 INCHIAUX=WPMVLUJMDXFBDQ-SBJIVGBJSA-N PUBMED=progesterone_b3.mzML:scan:1980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426667 SCANS=170 57.14909 25409.4375 60.045101 34879.273438 67.054916 206714.515625 69.070518 102196.710938 72.044968 174011.8125 79.054688 107683.890625 81.07045 555066.25 83.085991 148520.78125 86.096947 1091609.375 86.663132 32496.193359 90.448753 28413.748047 91.054733 70431.96875 92.549713 152387.046875 93.070213 300939.5625 95.08593 725799.6875 97.101532 78934.3125 105.070107 145308.328125 107.0858 469636.625 109.101196 442807.5 111.846901 78601.359375 119.085632 276058.71875 121.101196 484492.90625 123.116943 224449.078125 128.106934 2084634.5 133.10112 349078.4375 135.116653 464695.8125 137.132431 98638.75 144.102173 38235.902344 145.101196 50879.652344 145.133316 3657724.0 145.225998 34125.296875 147.116516 263953.5 149.132278 616869.8125 159.116562 84420.203125 161.132004 354647.625 163.147873 313813.375 175.147705 509143.0 177.163544 115325.984375 189.163559 331883.6875 201.163071 48522.84375 203.179062 194953.765625 217.195206 63492.800781 229.193649 45472.84375 249.840027 41383.738281 285.257721 228321.703125 309.138824 66836.882812 429.195862 75334.085938 429.38382 1112236.25 447.393524 15626710.0 447.521149 115371.046875 END IONS BEGIN IONS TITLE=CCMSLIB00017426668 PEPMASS=447.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H50N2O2/c1-19(29-16-6-5-7-17-30-20(2)31)24-10-11-25-23-9-8-21-18-22(32)12-14-27(21,3)26(23)13-15-28(24,25)4/h19,21-26,29,32H,5-18H2,1-4H3,(H,30,31)/t19?,21?,22-,23+,24-,25+,26+,27+,28-/m1/s1 INCHIAUX=WPMVLUJMDXFBDQ-SBJIVGBJSA-N PUBMED=progesterone_b3.mzML:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426668 SCANS=171 55.054989 43164.484375 60.045349 20293.380859 67.054947 106917.226562 69.070557 91247.296875 72.045097 108450.398438 79.054657 52435.671875 79.412247 16246.339844 81.07045 324616.3125 83.085899 87733.226562 84.570488 16004.693359 86.096916 752803.875 91.054626 55422.882812 92.549248 76800.25 93.07029 217750.8125 95.085907 464291.71875 105.069939 119242.078125 107.085747 232408.34375 109.101418 282155.46875 111.846817 40847.335938 119.085541 144006.421875 121.101196 312883.15625 123.116676 144482.28125 128.106934 1141595.875 131.085693 17477.65625 133.100952 164060.984375 135.116577 280050.8125 137.131546 39051.6875 143.085602 19439.904297 145.101395 37475.003906 145.124313 27723.501953 145.133301 2078459.375 147.11644 168800.0625 149.132217 353233.15625 159.116699 30975.167969 160.119492 22124.507812 161.132111 212423.984375 163.147491 219535.5625 175.148102 247153.0 177.163712 60879.292969 189.163361 161955.109375 191.179916 20771.726562 194.604248 19895.779297 198.344559 18019.402344 201.163864 21645.441406 203.178574 88495.007812 215.179779 36387.507812 229.195312 55065.421875 285.257843 109176.859375 368.970154 19054.371094 429.382294 155489.21875 447.39386 7918289.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426669 PEPMASS=450.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=PSLVLEFEHUANOU-XNVPHOCTSA-N PUBMED=progesterone_b3.mzML:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426669 SCANS=172 50.035469 81115.226562 55.05508 38114.320312 60.045059 21094.199219 67.051872 8753.1875 67.054947 94443.28125 69.070457 36622.304688 71.272636 6222.393555 74.446091 7457.383301 79.054703 63884.777344 81.065521 8970.202148 81.070427 338630.84375 81.75766 7434.90918 83.086021 105719.320312 88.034523 13617.820312 88.039772 218623.078125 91.054619 48290.753906 92.547974 16120.585938 92.554314 37961.050781 93.070267 197733.046875 95.079697 13570.061523 95.085876 439700.84375 97.101639 38942.613281 102.055206 24061.039062 105.070183 106785.304688 106.050079 167689.203125 107.078377 12845.618164 107.085678 265548.53125 109.101379 296782.96875 117.06971 14496.020508 119.085602 162350.765625 121.101143 347061.1875 123.116821 178568.3125 128.106781 8066.864746 130.049561 70600.734375 131.033646 33210.28125 131.085358 15166.133789 132.081039 19144.626953 133.100937 182332.109375 135.106003 13318.216797 135.116592 415578.78125 135.127258 7487.743164 137.132233 73648.765625 145.100922 31901.880859 145.133316 11778.486328 146.136276 9817.514648 147.116577 197902.140625 148.06012 624182.9375 149.132217 550701.0 149.144455 16106.628906 151.147827 28245.777344 159.116043 46855.308594 161.132126 240473.859375 161.144974 17977.660156 163.147903 310335.5 163.161911 14306.042969 173.132736 28814.962891 175.147751 589576.4375 177.163376 159853.625 187.148193 15998.635742 189.163345 281658.59375 191.179337 14219.121094 201.163116 62038.925781 203.179077 265013.34375 215.179092 82330.445312 217.195206 26476.566406 229.194992 51169.636719 237.088287 9055.785156 243.210617 23387.216797 259.24057 80721.648438 285.256927 606446.1875 303.267242 17318.490234 313.78479 7944.722168 390.298767 26424.126953 432.32251 26682.451172 450.320465 1606402.875 450.392517 45514.691406 END IONS BEGIN IONS TITLE=CCMSLIB00017426670 PEPMASS=450.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=PSLVLEFEHUANOU-XNVPHOCTSA-N PUBMED=progesterone_b3.mzML:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426670 SCANS=173 67.054771 26264.720703 69.07029 15671.668945 71.982529 16913.970703 79.05468 24900.363281 81.066116 11335.544922 81.070457 158912.890625 83.086197 37409.847656 83.090271 8047.221191 83.329376 6407.374023 86.015266 22214.548828 88.039749 109871.875 91.05455 23017.0 92.552399 45314.886719 93.070267 85128.898438 95.079727 10447.398438 95.085876 213078.078125 97.101349 35186.925781 102.05555 11599.707031 105.034462 7084.42334 105.070038 72896.398438 106.050056 102022.429688 107.085732 113844.070312 109.101433 141342.203125 117.070122 8289.844727 119.085663 62347.023438 120.080803 16894.580078 121.093163 13149.040039 121.101181 154588.421875 123.116783 94239.484375 130.0495 40293.269531 131.033813 19349.5 131.08522 13377.943359 133.101181 64243.683594 134.096069 24164.835938 135.116592 211354.484375 137.132294 45331.097656 145.101135 15301.307617 147.116562 115629.359375 148.06015 375678.3125 148.072189 13811.458008 149.132217 325717.53125 151.148163 17353.484375 157.695221 8281.375 159.117325 16051.936523 160.112534 12532.834961 161.132004 158071.296875 161.144958 11608.144531 163.147751 173985.6875 167.413712 8921.380859 173.13205 13906.220703 175.133331 17082.341797 175.147873 247672.328125 177.163895 72561.125 187.148941 16775.021484 189.163498 222341.5 191.178345 8700.737305 201.16304 26087.302734 203.179138 150217.546875 213.187576 8053.009277 215.179413 34950.960938 217.195236 19570.654297 229.194687 34426.1875 243.210556 13647.277344 259.24176 49944.371094 285.25708 412046.09375 303.267639 10368.402344 390.29718 15137.078125 432.323395 27305.337891 450.320465 1818016.125 484.603149 9692.094727 550.022888 8144.180176 667.78363 9435.983398 797.732605 11181.483398 864.764709 8573.699219 END IONS BEGIN IONS TITLE=CCMSLIB00017426671 PEPMASS=450.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17-23,27,29H,5-14H2,1-4H3,(H,30,31)/t15?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=PSLVLEFEHUANOU-XNVPHOCTSA-N PUBMED=progesterone_b3.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426671 SCANS=174 50.035511 4139.453613 57.305119 4475.534668 66.599777 4386.884766 67.055077 5834.729492 79.05484 11096.936523 81.070534 43315.675781 83.086014 7172.312012 88.039772 11426.962891 91.054512 8976.868164 92.548439 11304.049805 92.554733 20064.025391 93.07029 31561.162109 95.08593 59806.703125 97.101387 6364.150879 105.069794 24518.949219 106.050346 8266.208984 107.085831 44819.601562 109.101357 55257.292969 114.296913 5410.954102 119.085693 19267.816406 120.186661 6324.038574 121.101273 51652.945312 122.833183 5523.826172 123.116676 22076.761719 133.101089 37708.484375 135.1073 9668.804688 135.116669 111647.421875 137.132141 10358.854492 142.464813 5169.940918 147.116714 38527.085938 148.060364 71375.3125 149.132294 41092.0625 151.147385 6369.058594 159.116623 7474.517578 161.132141 45696.890625 163.147156 32712.318359 165.163239 18290.257812 175.147552 44675.6875 177.163498 28737.890625 183.063171 5517.745117 185.673523 5809.811523 187.147888 8003.449219 189.163559 52680.667969 191.178955 23994.53125 201.163345 9973.310547 202.679321 5171.23584 203.179459 29672.630859 215.179977 12690.831055 217.194916 6191.370605 229.195389 8558.975586 245.543915 5317.726074 249.606918 5501.654297 285.25705 107317.984375 303.267792 12889.964844 314.903198 5434.835938 336.427551 6018.57959 336.479797 5925.779785 450.319427 90356.875 450.401947 31817.580078 END IONS BEGIN IONS TITLE=CCMSLIB00017426672 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H40NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,17-,18+,19-,20-,21-,23-,24+/m0/s1 INCHIAUX=WCFMMLNUPDRMMW-SQCQLCHOSA-N PUBMED=progesterone_b3.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426672 SCANS=175 51.437099 4404.143066 67.054787 15404.875977 70.029259 8107.179688 79.054649 13724.418945 81.070389 52926.9375 83.086388 5523.374023 88.039719 303563.59375 88.045227 11683.707031 91.054657 13796.967773 92.548538 21607.255859 92.555107 16927.957031 93.070282 34368.882812 95.085823 35771.628906 97.101784 6870.295898 105.069878 50648.347656 106.186111 5024.471191 107.085533 49226.429688 109.101357 31133.919922 117.070221 10576.798828 119.085648 52191.609375 120.36499 5103.407715 121.101173 58698.066406 123.116371 12819.558594 129.070389 6572.961426 131.085342 36986.269531 133.100754 67833.125 135.11647 24715.935547 137.132355 6493.196777 143.084671 7604.075195 145.101196 47083.375 147.116364 71925.789062 149.132217 50382.816406 151.111237 16486.03125 152.110855 5182.092773 157.100952 20005.740234 159.116714 90345.84375 161.132217 60967.085938 163.147476 29184.351562 171.116165 16426.169922 173.132172 85279.96875 175.147522 37736.574219 177.16333 8319.179688 185.131851 27530.238281 186.015854 305513.0 186.032837 12802.075195 187.147659 47342.261719 189.162888 14877.383789 199.147568 23149.681641 200.156158 8433.796875 201.162964 26387.982422 203.179169 13960.448242 213.163635 44647.917969 215.179581 10183.553711 217.194412 7362.013184 227.178604 26718.201172 255.209473 6792.88623 283.241364 229254.03125 301.253357 9565.693359 345.510101 6773.588867 388.282898 75551.429688 426.738007 7348.436523 431.671143 5460.32666 474.556671 5941.152344 486.192841 8650.328125 486.260284 111958.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017426673 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H40NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,17-,18+,19-,20-,21-,23-,24+/m0/s1 INCHIAUX=WCFMMLNUPDRMMW-SQCQLCHOSA-N PUBMED=progesterone_b3.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426673 SCANS=176 54.02866 9404.186523 56.90033 4497.650391 57.10479 4196.352539 58.318161 5365.944824 63.041611 4644.881348 67.054893 13138.595703 74.569283 4806.533203 79.054764 15435.456055 79.322281 5447.437012 81.070396 73005.804688 88.03978 338005.125 88.044296 4933.905273 91.054573 21379.830078 92.547928 12242.724609 92.554314 28499.988281 93.070236 35006.265625 95.086029 45163.3125 105.070168 51549.351562 107.085823 54500.480469 109.101372 38249.921875 117.069557 12570.700195 119.085609 53970.132812 121.10125 59492.769531 123.116913 17615.15625 129.069534 13138.774414 131.085312 40992.90625 133.100983 85205.929688 135.116852 36528.789062 143.085449 8268.249023 145.100876 53313.226562 147.116486 92255.367188 149.13237 57243.238281 151.111465 9997.474609 157.100983 14672.439453 159.11673 99507.882812 161.132187 77036.234375 163.147827 33758.09375 171.116562 16816.410156 173.132355 89059.117188 175.147385 34958.503906 177.163696 7964.417969 185.131714 26689.253906 186.015869 396190.1875 187.148026 49938.386719 189.163254 15913.176758 199.14772 28683.972656 200.155472 14552.40918 201.163437 26642.060547 203.178909 16668.873047 213.163071 46300.285156 215.178925 24090.736328 227.178406 45767.285156 233.166458 6145.097168 241.195114 8058.721191 255.210876 7026.456543 283.209564 8684.136719 283.24118 262018.15625 301.250305 12120.660156 388.284149 78251.84375 474.642578 6485.714355 486.260284 138927.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426674 PEPMASS=489.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H48N2O4/c1-18(32)23-10-11-24-22-9-8-20-17-21(12-14-28(20,3)25(22)13-15-29(23,24)4)30-16-6-5-7-26(27(34)35)31-19(2)33/h20-26,30H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t20?,21?,22-,23+,24-,25-,26-,28-,29+/m0/s1 INCHIAUX=GJBSVINGIKQXGJ-GMDIUKJPSA-N PUBMED=progesterone_b3.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426674 SCANS=177 53.64222 3497.846436 55.44323 4103.466309 64.995583 4435.308594 67.054901 6308.802734 71.063507 4773.898926 80.867241 5403.474609 81.070412 46987.597656 84.081017 14939.757812 88.039787 27647.761719 91.054817 6298.210449 92.551903 24020.580078 93.069901 7285.609375 95.085701 14530.476562 99.986816 6209.760254 105.069946 5205.443359 107.085533 13003.40625 108.255432 5334.866211 108.521797 5416.521484 109.101646 7145.137695 109.617996 5055.821777 112.983337 6016.081055 119.085136 6405.00293 121.101311 13599.043945 129.102036 13463.373047 130.085907 6295.137695 133.101257 11377.71582 135.115707 7359.916016 137.129303 6249.15332 145.10083 7252.492188 147.116058 15409.729492 161.130768 7835.631348 173.132309 6921.052734 175.147614 10351.005859 186.016083 28213.201172 189.123032 64897.011719 189.162125 5191.109375 201.164459 7193.387695 222.463516 5655.257812 255.054031 5220.507812 283.241028 74924.539062 286.260437 9704.271484 301.251343 8404.165039 391.303131 9646.288086 489.28244 12388.121094 489.369415 33311.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017426675 PEPMASS=489.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C29H48N2O4/c1-18(32)23-10-11-24-22-9-8-20-17-21(12-14-28(20,3)25(22)13-15-29(23,24)4)30-16-6-5-7-26(27(34)35)31-19(2)33/h20-26,30H,5-17H2,1-4H3,(H,31,33)(H,34,35)/t20?,21?,22-,23+,24-,25-,26-,28-,29+/m0/s1 INCHIAUX=GJBSVINGIKQXGJ-GMDIUKJPSA-N PUBMED=progesterone_b3.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426675 SCANS=178 79.054497 5788.710449 81.070473 79103.15625 84.081169 19983.828125 85.48938 4773.410156 87.87368 5883.666992 88.039749 72229.046875 89.043091 11003.775391 92.549553 24492.896484 93.070129 13770.455078 95.085831 22871.869141 97.101044 5726.961426 105.06987 10246.981445 107.086067 11536.348633 107.126137 5135.979492 109.10141 17684.429688 119.08548 12147.688477 121.101357 14793.072266 123.116226 6615.817871 129.102356 28384.097656 130.086227 6239.315918 131.085052 6687.567383 133.100677 15495.333008 135.116623 24613.615234 136.119858 6982.119629 145.100708 7535.63623 147.115768 21301.380859 149.132141 20546.404297 150.135757 6020.655273 153.101456 6022.260254 159.115891 14142.942383 161.131973 15196.892578 163.14827 12359.479492 169.253906 5439.189453 171.114243 6867.195801 173.132263 19401.666016 175.147903 20702.976562 176.151825 7024.040527 185.132507 6630.575684 186.015854 80452.414062 187.018585 8551.516602 187.147675 22254.681641 189.122925 160435.09375 189.163254 21015.712891 201.162308 8604.713867 203.178757 10493.024414 204.182068 6458.012695 215.178864 7530.168945 217.195221 6866.205566 227.178101 11000.675781 283.241211 216756.515625 286.259369 25551.310547 301.251129 16488.011719 334.030792 6782.909668 391.302551 71273.726562 471.35495 9157.8125 485.953461 5448.529297 489.171906 7623.974609 489.278168 126850.179688 489.366669 30151.505859 638.508179 5539.90625 804.921387 6640.380859 934.261169 6894.975098 END IONS BEGIN IONS TITLE=CCMSLIB00017426676 PEPMASS=502.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=WRXPCGQDSFLSET-YGQDOCFASA-N PUBMED=progesterone_b3.mzML:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426676 SCANS=179 77.791512 5475.638672 79.054718 7820.711914 81.070572 42538.453125 82.011414 4619.759766 83.086227 9988.59082 84.044952 6509.471191 87.387871 4733.114258 91.055267 5467.940918 92.553612 22506.167969 92.738777 4928.643066 93.070358 23600.71875 95.085953 70091.320312 95.091537 6860.75293 102.048233 12897.24707 102.05526 438619.78125 105.033882 12519.639648 105.070267 25541.205078 107.085533 39762.363281 109.101593 41707.148438 119.085907 19977.787109 120.080841 110136.640625 121.084534 6422.609375 121.101189 41120.9375 123.116852 32210.601562 133.101303 24789.908203 135.116486 77207.898438 137.132538 13510.59375 145.133911 7906.81543 147.116501 35748.382812 149.132324 83370.695312 151.148087 5863.592773 161.132217 45245.40625 163.14769 58430.199219 164.421265 5937.879883 175.147858 63926.558594 177.163483 19983.203125 189.163651 55214.285156 200.031738 172140.59375 201.163666 10569.020508 203.178955 43500.65625 210.127579 41990.007812 211.13031 37513.449219 215.180069 9011.080078 217.194016 7944.463867 224.107956 11324.952148 229.194717 13860.072266 243.210083 6109.769043 259.241394 11391.227539 261.159393 9334.402344 279.169067 64020.660156 285.256927 95233.914062 292.202911 9960.55957 293.2052 13562.05957 303.266846 6197.033203 376.180511 7211.662109 386.304199 10897.055664 404.315002 784478.625 481.085632 6607.05127 484.283417 31138.435547 502.214935 9679.369141 502.291077 619168.1875 648.50885 6953.812012 868.884216 7869.500977 END IONS BEGIN IONS TITLE=CCMSLIB00017426677 PEPMASS=521.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O4/c1-18(35)25-7-8-26-23-6-4-20-15-21(10-12-31(20,2)27(23)11-13-32(25,26)3)34-29(30(37)38)14-19-17-33-28-9-5-22(36)16-24(19)28/h5,9,16-17,20-21,23,25-27,29,33-34,36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t20?,21?,23-,25+,26-,27-,29-,31-,32+/m0/s1 INCHIAUX=SLFQDJVGLFHBPL-VQASHMFASA-N PUBMED=progesterone_b3.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426677 SCANS=180 79.054863 11398.339844 81.070663 39946.75 90.317574 7426.036133 91.054749 83573.203125 92.05806 23624.25 92.549377 26278.152344 93.070213 15497.235352 95.04982 9854.400391 95.085953 15470.881836 103.054413 49620.292969 104.049728 35582.453125 104.05719 11351.182617 105.033913 10464.858398 105.053223 15868.304688 105.069939 16209.5 106.06546 49373.789062 107.068237 11801.144531 107.08596 18489.460938 109.101471 16762.423828 117.05748 14423.509766 118.065269 53401.472656 119.068428 11116.705078 119.085587 12665.633789 120.080917 21779.355469 121.065361 14502.848633 121.101044 15314.611328 130.064972 22459.302734 130.31308 16737.386719 131.050247 16991.548828 131.060226 332260.78125 131.085205 9986.053711 132.063934 108680.867188 132.080307 10973.558594 133.075638 35924.601562 133.100937 9743.441406 134.059952 21953.177734 135.116928 21409.679688 145.07608 39713.402344 145.100479 16946.871094 146.0793 15552.298828 147.091125 8565.331055 147.116837 26136.148438 148.075424 119084.273438 149.132401 19792.449219 156.055603 29322.195312 157.07605 24500.166016 158.070755 103935.796875 158.080978 10584.514648 159.076172 32976.878906 159.116837 15942.123047 160.075592 28768.214844 160.086868 22293.240234 161.132751 23611.261719 162.054596 119444.617188 163.148041 22708.634766 170.070938 355750.25 170.085358 15698.763672 171.074783 148559.125 172.086502 66135.640625 173.094025 39442.464844 173.132599 23878.132812 174.101059 16114.244141 175.086502 7704.73291 175.105957 14136.25 175.147964 25904.001953 184.086304 44824.398438 185.090149 15168.301758 186.05397 12059.734375 186.102631 36750.339844 187.106049 12734.177734 187.147995 27223.730469 189.163818 11702.154297 199.148834 7420.745605 201.163483 15236.741211 204.065063 332712.65625 206.096848 16778.798828 207.098755 8029.477539 208.112579 8423.97168 209.115616 11486.442383 217.089035 12689.885742 218.096466 15037.105469 219.100296 11343.22168 221.091156 70970.898438 227.180511 13272.919922 233.107147 13390.078125 234.109741 14108.867188 235.123825 16219.983398 236.125992 10941.549805 238.950974 7541.437012 241.195297 9152.979492 245.106842 21546.009766 246.111267 18114.199219 257.226166 8428.783203 260.118317 24262.134766 261.120911 35014.070312 262.105255 15562.996094 262.133301 325456.34375 263.136597 328551.15625 272.118164 22002.023438 273.121185 33326.636719 274.132477 19567.855469 275.135834 15375.875977 276.149506 21278.185547 277.096161 10020.725586 277.151703 18960.367188 277.332184 7951.799316 278.709717 7297.23877 279.137756 8926.564453 280.143097 14706.77832 283.24115 179351.9375 290.129578 13709.814453 291.13031 11971.290039 292.144318 28256.755859 293.151123 32080.582031 294.158112 16568.017578 295.162201 10039.041992 301.251495 30256.972656 304.333099 7852.460449 318.27655 7864.179199 364.182007 12633.983398 365.185425 23951.662109 374.268097 44244.703125 381.161835 8730.935547 382.190308 94769.90625 383.193939 319675.78125 396.202698 9905.904297 397.209106 19648.230469 399.168427 11017.731445 400.200989 76692.5625 401.204407 282959.40625 467.233582 8317.692383 503.246185 48998.128906 521.099243 37182.347656 521.136597 33038.390625 521.262024 5338805.5 521.334106 397272.71875 522.264404 13455.577148 910.720215 8490.556641 END IONS BEGIN IONS TITLE=CCMSLIB00017426678 PEPMASS=521.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O4/c1-18(35)25-7-8-26-23-6-4-20-15-21(10-12-31(20,2)27(23)11-13-32(25,26)3)34-29(30(37)38)14-19-17-33-28-9-5-22(36)16-24(19)28/h5,9,16-17,20-21,23,25-27,29,33-34,36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t20?,21?,23-,25+,26-,27-,29-,31-,32+/m0/s1 INCHIAUX=SLFQDJVGLFHBPL-VQASHMFASA-N PUBMED=progesterone_b3.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426678 SCANS=181 52.70998 3838.242188 57.070782 9194.416992 57.925911 5594.944824 67.054771 7796.292969 79.054642 5791.773438 81.070396 24677.341797 82.440903 5442.210938 91.054863 11096.28125 92.552017 28998.548828 93.070236 18215.365234 95.085739 20807.955078 105.07016 28091.056641 107.086014 29718.064453 109.10128 19930.664062 117.06971 6226.151367 119.085663 36264.5625 121.101509 27126.041016 131.085327 21078.251953 131.632034 6235.635254 132.358948 6323.859375 133.101013 43626.621094 134.059891 16352.179688 135.117081 10198.517578 145.100647 28818.472656 147.116455 46598.277344 148.075333 30603.443359 149.132172 20627.205078 157.101074 10661.175781 159.116226 44740.140625 160.075241 15290.485352 161.132416 26994.652344 162.054535 71305.773438 163.1474 19814.246094 171.116409 8098.03125 173.132111 39604.128906 175.147919 20983.181641 185.132385 14968.72168 186.054443 10377.866211 187.147385 18869.671875 189.162537 6146.661621 199.148102 12486.624023 200.155472 13529.262695 201.163223 20024.765625 203.179733 11373.118164 204.065125 214049.390625 213.162964 24994.306641 215.179565 14504.152344 221.091553 68828.546875 221.447357 5235.683105 227.178604 27853.925781 228.991226 6174.80957 235.047195 5335.166992 258.996857 5883.940918 283.241211 116261.648438 283.27005 9914.507812 374.210693 6110.171387 489.530334 6254.900879 521.266235 10122.833008 521.336853 104148.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017426679 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H40NO7P/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(22(27)28)13-32-33(29,30)31)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t15?,16?,17-,18+,19-,20-,21-,23-,24+/m0/s1 INCHIAUX=FOUMREBSZDXFSN-BMRRLJBASA-N PUBMED=progesterone_b3.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426679 SCANS=182 51.437099 4404.143066 67.054787 15404.875977 70.029259 8107.179688 79.054649 13724.418945 81.070389 52926.9375 83.086388 5523.374023 88.039719 303563.59375 88.045227 11683.707031 91.054657 13796.967773 92.548538 21607.255859 92.555107 16927.957031 93.070282 34368.882812 95.085823 35771.628906 97.101784 6870.295898 105.069878 50648.347656 106.186111 5024.471191 107.085533 49226.429688 109.101357 31133.919922 117.070221 10576.798828 119.085648 52191.609375 120.36499 5103.407715 121.101173 58698.066406 123.116371 12819.558594 129.070389 6572.961426 131.085342 36986.269531 133.100754 67833.125 135.11647 24715.935547 137.132355 6493.196777 143.084671 7604.075195 145.101196 47083.375 147.116364 71925.789062 149.132217 50382.816406 151.111237 16486.03125 152.110855 5182.092773 157.100952 20005.740234 159.116714 90345.84375 161.132217 60967.085938 163.147476 29184.351562 171.116165 16426.169922 173.132172 85279.96875 175.147522 37736.574219 177.16333 8319.179688 185.131851 27530.238281 186.015854 305513.0 186.032837 12802.075195 187.147659 47342.261719 189.162888 14877.383789 199.147568 23149.681641 200.156158 8433.796875 201.162964 26387.982422 203.179169 13960.448242 213.163635 44647.917969 215.179581 10183.553711 217.194412 7362.013184 227.178604 26718.201172 255.209473 6792.88623 283.241364 229254.03125 301.253357 9565.693359 345.510101 6773.588867 388.282898 75551.429688 426.738007 7348.436523 431.671143 5460.32666 474.556671 5941.152344 486.192841 8650.328125 486.260284 111958.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017426680 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H40NO7P/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(22(27)28)13-32-33(29,30)31)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t15?,16?,17-,18+,19-,20-,21-,23-,24+/m0/s1 INCHIAUX=FOUMREBSZDXFSN-BMRRLJBASA-N PUBMED=progesterone_b3.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426680 SCANS=183 54.02866 9404.186523 56.90033 4497.650391 57.10479 4196.352539 58.318161 5365.944824 63.041611 4644.881348 67.054893 13138.595703 74.569283 4806.533203 79.054764 15435.456055 79.322281 5447.437012 81.070396 73005.804688 88.03978 338005.125 88.044296 4933.905273 91.054573 21379.830078 92.547928 12242.724609 92.554314 28499.988281 93.070236 35006.265625 95.086029 45163.3125 105.070168 51549.351562 107.085823 54500.480469 109.101372 38249.921875 117.069557 12570.700195 119.085609 53970.132812 121.10125 59492.769531 123.116913 17615.15625 129.069534 13138.774414 131.085312 40992.90625 133.100983 85205.929688 135.116852 36528.789062 143.085449 8268.249023 145.100876 53313.226562 147.116486 92255.367188 149.13237 57243.238281 151.111465 9997.474609 157.100983 14672.439453 159.11673 99507.882812 161.132187 77036.234375 163.147827 33758.09375 171.116562 16816.410156 173.132355 89059.117188 175.147385 34958.503906 177.163696 7964.417969 185.131714 26689.253906 186.015869 396190.1875 187.148026 49938.386719 189.163254 15913.176758 199.14772 28683.972656 200.155472 14552.40918 201.163437 26642.060547 203.178909 16668.873047 213.163071 46300.285156 215.178925 24090.736328 227.178406 45767.285156 233.166458 6145.097168 241.195114 8058.721191 255.210876 7026.456543 283.209564 8684.136719 283.24118 262018.15625 301.250305 12120.660156 388.284149 78251.84375 474.642578 6485.714355 486.260284 138927.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426681 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-24,28-29H,4-17H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=ZIGDYHKZBWSCQD-CDLPMESFSA-N PUBMED=progesterone_b3.mzML:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426681 SCANS=184 51.922749 4184.459473 55.055069 7767.696289 60.943161 4540.352539 62.268829 4600.797363 64.968262 4423.061523 66.52449 4743.949219 67.051804 4200.088379 67.054817 30380.615234 69.070457 21674.472656 69.629784 5144.318848 79.05471 28556.150391 81.070419 118258.125 83.085968 33582.199219 91.054649 13574.033203 92.54863 12244.338867 92.554947 13484.59375 93.070259 73252.59375 94.929207 5236.59082 95.085938 154489.8125 96.080917 12355.341797 97.064682 4928.171875 97.101463 11184.927734 105.070084 34401.476562 107.085747 96173.054688 108.58876 6657.893555 109.10141 91435.304688 114.091423 143619.234375 115.075371 14392.066406 119.085663 49123.84375 121.101067 104132.039062 123.116737 57554.234375 132.101746 245903.453125 133.100891 62362.640625 135.116653 114609.273438 137.132233 21311.605469 145.101135 9416.946289 147.116638 62632.269531 149.13237 145934.828125 159.117035 11975.313477 161.132111 80277.21875 163.147736 83581.742188 173.131668 11332.149414 175.147964 118620.617188 177.164017 40523.296875 187.147003 8019.621094 189.163467 82408.726562 201.163696 15039.773438 202.029373 5276.463867 203.179016 52299.867188 215.179153 17528.878906 217.194183 13370.979492 229.19455 15816.868164 243.210281 12242.706055 259.242249 5870.314453 279.359619 6087.499512 285.257294 72836.164062 370.987701 7756.796387 428.950714 6171.025879 434.362061 1985739.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426682 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-24,28-29H,4-17H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=ZIGDYHKZBWSCQD-CDLPMESFSA-N PUBMED=progesterone_b3.mzML:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426682 SCANS=185 58.48634 4240.914062 63.04509 4475.726074 66.322456 5565.92041 67.054703 15728.975586 69.070389 14546.375 79.054764 22416.611328 81.070396 68550.96875 83.085854 22723.761719 83.376129 5520.696289 87.572403 5225.651367 92.551407 38057.289062 93.070221 38135.363281 95.085854 87070.101562 96.080681 7267.54834 97.064903 7152.561523 97.101402 12603.040039 103.071404 4768.783691 105.070091 21432.572266 107.085617 47421.402344 108.587837 4761.71875 109.101334 53249.402344 114.091362 85883.054688 115.075317 7617.686035 119.085571 22184.154297 120.080872 6377.414551 121.101097 54375.753906 123.116867 29255.804688 132.1017 178256.953125 133.101074 39816.207031 134.096481 10308.546875 135.116852 61498.964844 137.132263 8709.553711 147.116501 34903.675781 149.132248 95053.296875 161.13208 44310.222656 163.14769 54363.84375 175.147873 70892.65625 177.16333 14294.466797 189.163589 49811.121094 191.177948 6857.028809 203.178894 31056.351562 215.178955 9840.71582 217.194199 6116.621582 229.194382 13008.499023 254.106415 5857.277344 259.240356 6397.963379 285.257294 38491.339844 306.26239 5325.462891 416.351257 7778.260742 434.239075 8573.082031 434.362061 1246362.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426683 PEPMASS=484.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=LISPLYODXHOWFI-PJDLQPJVSA-N PUBMED=progesterone_b3.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426683 SCANS=186 79.054749 8064.602539 81.07045 25684.443359 89.868874 5301.316406 91.054604 9816.230469 92.553963 17842.882812 93.070358 11560.832031 95.085838 27502.957031 97.1017 4571.686523 102.055138 9370.317383 104.115669 5044.495605 105.069847 16636.060547 106.607529 4967.846191 107.085533 18624.460938 109.101517 31034.855469 119.049309 6548.591797 119.085281 14897.769531 120.080399 7071.580078 121.039627 18167.361328 121.101379 28299.085938 123.043892 8099.362305 123.116882 11232.802734 133.100662 17324.642578 135.116821 42170.164062 136.075409 23259.363281 138.065994 39228.8125 147.116455 23994.566406 149.132248 24518.271484 152.215988 5214.393555 159.116455 6178.283203 161.131714 33418.113281 163.147964 22119.539062 164.06218 43270.90625 165.053925 34682.570312 165.162964 6552.614746 175.147568 20465.070312 177.163254 24315.613281 182.080887 86061.804688 189.163651 30061.449219 191.178482 9822.50293 200.031601 5568.019043 201.16394 5722.141602 203.178955 21568.748047 215.178528 9493.338867 269.376556 5280.282715 285.256866 60909.589844 305.434662 7187.370117 312.788116 6359.435059 329.261017 6660.474121 386.30365 7694.415527 466.321655 29918.697266 484.337738 256706.203125 486.53717 7225.69043 511.464478 6342.076172 814.513794 6066.307617 END IONS BEGIN IONS TITLE=CCMSLIB00017426684 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=LISPLYODXHOWFI-PJDLQPJVSA-N PUBMED=progesterone_b3.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426684 SCANS=187 52.522861 4075.526611 53.81559 27396.482422 55.055099 7015.225098 61.789131 4982.432129 67.05481 20485.183594 69.070641 7652.075195 69.760857 4939.05957 75.702507 5349.845703 77.296989 5751.458008 79.054657 13797.760742 81.070442 76060.046875 81.895241 5323.455566 83.085922 25593.021484 91.054657 17264.396484 92.55162 40155.203125 93.07032 55594.035156 95.085838 99708.554688 97.101334 10268.607422 105.070053 30254.507812 107.085716 62592.28125 109.101357 73113.765625 112.494781 5216.000488 119.049316 35073.855469 119.085533 28168.015625 120.080437 7156.641113 121.101196 67620.835938 123.043907 58907.84375 123.116699 40558.554688 131.084747 6166.236816 133.100952 45969.386719 135.107208 9655.232422 135.116653 94838.0625 136.075485 142209.140625 137.13237 11634.650391 138.066086 7360.837402 147.043121 25918.265625 147.116577 44076.441406 149.132172 112931.6875 149.143021 10558.707031 159.116867 7534.489258 161.131851 52962.804688 163.147964 67088.640625 164.080887 7853.259766 165.054352 173969.15625 173.132034 6357.743164 175.147934 119448.695312 177.163132 26932.951172 182.080841 235090.9375 189.163467 65961.304688 203.17923 51721.390625 215.178879 14707.951172 217.195435 8380.616211 229.195663 13587.102539 235.122635 5476.71582 259.107727 5355.821777 259.241974 16366.073242 265.417755 6594.117676 285.256714 105557.953125 330.269165 5882.870605 344.694611 6318.394531 386.306122 10742.807617 438.335022 7602.884766 484.340942 547274.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017426685 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=LISPLYODXHOWFI-PJDLQPJVSA-N PUBMED=progesterone_b3.mzML:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426685 SCANS=188 53.815521 105331.632812 55.054661 16443.179688 64.817467 11837.219727 67.054878 82591.21875 69.070572 15316.982422 75.004387 13806.614258 79.05452 43329.988281 81.06617 18769.253906 81.070419 242458.46875 82.256104 14679.041992 83.085907 64420.125 83.961288 13310.639648 91.054642 102264.8125 92.008148 14803.272461 92.548714 30744.28125 92.554703 27583.419922 93.070374 151593.0625 95.049133 42095.445312 95.080406 24363.492188 95.085968 308793.96875 97.101334 39591.949219 105.069992 99929.789062 107.085716 196835.578125 107.115517 14305.949219 109.101357 183482.265625 115.675842 13455.508789 119.049232 174903.375 119.08577 104176.148438 121.065399 21008.464844 121.101112 231973.515625 123.043991 318315.0 123.116676 101920.859375 128.251465 14319.420898 130.69603 15970.439453 131.085373 15651.464844 133.100906 109073.8125 135.116516 267149.84375 136.075455 827133.875 136.084732 16383.544922 137.131943 35588.289062 147.043793 202787.1875 147.116348 152369.75 149.132263 376505.9375 151.074722 36193.804688 151.147736 20588.113281 152.078537 17560.867188 159.116714 16944.650391 161.13237 173689.59375 163.147583 170842.578125 165.054276 964676.4375 169.518814 13466.149414 173.132233 21086.830078 175.147736 258229.109375 177.163177 82961.0625 182.080811 1155807.375 182.104385 20100.677734 187.147324 21129.910156 189.163406 208987.203125 201.162964 20888.677734 203.179123 166684.5 215.17952 35782.324219 217.194748 19469.373047 221.025406 12870.333008 229.194565 47388.714844 243.210297 17524.314453 259.241425 25804.408203 285.256897 306656.96875 376.00589 14975.037109 438.33783 18329.185547 484.340454 2061101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426686 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(32)23-8-9-24-22-7-6-20-16-21(11-13-29(20,2)25(22)12-14-30(23,24)3)31(4)17-28(35)19-5-10-26(33)27(34)15-19/h5,10,15,20-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t20?,21?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=LISPLYODXHOWFI-PJDLQPJVSA-N PUBMED=progesterone_b3.mzML:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426686 SCANS=189 69.651192 5336.375 70.530472 4675.946777 72.768501 4544.849121 73.818283 5492.457031 79.224823 4526.311035 81.070503 31472.960938 83.08622 5827.897461 89.228394 5047.694824 91.054657 37775.117188 92.550941 28530.914062 93.069962 8636.72168 95.049393 13033.571289 95.086128 30330.933594 97.101196 6627.305176 99.96563 5845.833008 100.074806 5127.004395 105.069939 13417.258789 107.085609 28675.78125 109.101646 26605.423828 115.646446 5263.37207 119.049217 56132.699219 119.085518 13363.329102 120.080856 7442.847168 121.101013 35366.871094 123.044052 10242.69043 123.116798 16232.541992 133.100861 21129.785156 134.717819 5255.310547 135.116776 34746.300781 136.052246 6434.734375 136.075531 36483.132812 136.610214 5295.816406 137.05954 7869.929688 145.100174 6914.569336 147.043015 8666.439453 147.116577 22271.792969 149.132324 41363.421875 151.075073 400141.375 151.08757 12481.274414 159.116394 8725.40332 161.132065 33267.785156 163.147827 26783.935547 165.054398 49208.734375 173.133026 7084.765137 174.065811 5676.964355 175.147415 32861.597656 177.162872 12985.469727 182.080688 60119.433594 189.163544 28040.851562 201.164078 10500.133789 203.179611 18440.816406 215.178833 6860.719727 217.194153 9380.602539 220.80217 5869.42334 229.194931 10792.055664 283.242126 27028.074219 285.25592 29018.175781 334.309662 11841.210938 484.383453 881288.125 547.071167 6153.040527 END IONS BEGIN IONS TITLE=CCMSLIB00017426687 PEPMASS=491.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1 INCHIAUX=DKXHKRJXRRVKEN-BTMFUWHOSA-N PUBMED=progesterone_b3.mzML:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426687 SCANS=190 54.598091 14491.115234 57.55304 4684.57959 59.000629 4277.690918 67.054947 4601.744141 76.544724 4707.25 81.070297 14942.230469 84.08123 34485.40625 89.906151 5485.099609 92.548767 12014.678711 92.554764 9996.084961 93.070747 5744.763184 95.085907 21245.875 103.887123 5639.376953 107.085854 9880.204102 109.101173 10798.87207 115.62133 5154.530762 119.085403 7863.349609 121.101151 12619.100586 126.091393 6992.250977 129.102051 49855.117188 130.085663 15329.353516 135.116364 18779.330078 147.115829 8249.37793 149.132584 17760.820312 153.102371 6384.115234 161.132385 10695.892578 163.147858 8487.447266 171.113312 9834.889648 175.147812 10828.595703 177.164764 7255.591309 189.122925 72435.507812 189.163391 11672.601562 331.708191 5215.222656 422.1409 6503.569336 491.383423 267380.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426688 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1 INCHIAUX=DKXHKRJXRRVKEN-BTMFUWHOSA-N PUBMED=progesterone_b3.mzML:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426688 SCANS=191 54.597919 10484.494141 81.070297 6448.514648 84.08123 24293.509766 92.548599 14131.480469 92.554771 17888.322266 95.085709 7117.062988 109.101387 8077.001953 121.101151 8077.521484 123.116364 5802.518555 125.478104 5839.391113 126.091553 8055.235352 129.10199 47328.398438 130.065247 7909.11084 130.085953 10141.817383 131.068863 5515.838867 149.132584 10445.126953 151.074692 6951.473145 157.961609 5037.994629 163.148773 6850.02002 175.147476 11621.634766 189.123154 41215.648438 189.163361 7050.323242 191.085144 6755.320801 215.17865 5921.756836 219.722626 4798.596191 233.107819 6856.78125 242.456207 5504.509766 335.154358 10415.942383 336.157227 26906.085938 354.168152 20984.132812 491.383057 178860.265625 498.345276 5877.17627 509.808838 5257.787598 END IONS BEGIN IONS TITLE=CCMSLIB00017426689 PEPMASS=491.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H50N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20-26,30,33H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1 INCHIAUX=DKXHKRJXRRVKEN-BTMFUWHOSA-N PUBMED=progesterone_b3.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426689 SCANS=192 54.59774 9281.884766 57.290131 4476.621582 58.13055 4580.678711 67.055031 4931.906738 73.342583 5385.457031 81.070297 18797.0625 84.081261 28028.330078 92.552399 22633.283203 93.070122 9598.365234 95.085876 17934.880859 107.086212 6795.699707 109.10173 14997.22168 121.101067 10171.043945 123.116661 6280.597168 129.101944 40980.496094 130.0858 10215.902344 133.101639 6958.14209 135.116486 15420.145508 136.441406 5095.783691 147.11615 6820.397949 149.132324 9972.373047 161.132324 15264.168945 163.147369 12172.610352 171.112335 7403.623535 174.324707 5642.07959 175.148315 10737.632812 177.163559 5484.496582 189.123032 62280.597656 189.16304 6686.799316 215.180618 6043.965332 285.258179 7754.42041 491.383118 238133.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017426690 PEPMASS=450.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=phentermine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H47NO/c1-21(33)26-13-14-27-25-12-11-23-19-24(32-29(2,3)20-22-9-7-6-8-10-22)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,23-28,32H,11-20H2,1-5H3/t23?,24?,25-,26+,27-,28-,30-,31+/m0/s1 INCHIAUX=MWOOGAPJWVDVTE-UDEKTWSUSA-N PUBMED=progesterone_b3.mzML:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426690 SCANS=193 50.041229 31159.783203 55.05489 3921.644531 63.694641 4049.866943 67.054497 4348.928711 68.340073 5481.729004 70.989288 3883.823242 79.054703 5952.525879 80.562309 4940.645996 81.070267 18563.705078 91.054489 12583.463867 92.551407 21128.085938 93.070229 17405.671875 95.085693 21064.951172 105.070061 131302.171875 106.816917 5410.90918 107.085716 27753.585938 109.101219 12652.224609 117.069794 16033.386719 117.505913 4407.545898 119.085289 17368.988281 121.10096 17101.859375 122.096474 17992.808594 123.11689 16716.449219 131.085358 26617.628906 133.101044 37930.066406 135.11673 13031.754883 137.095444 10504.832031 137.454803 4849.276367 143.085037 11658.385742 145.100632 28054.714844 147.116486 33373.558594 149.131851 8374.898438 157.100861 6769.655273 159.116608 26787.876953 161.132202 16717.625 163.146774 6928.979492 173.132431 13097.270508 175.147415 9381.533203 185.132141 13375.825195 187.147873 24602.962891 198.222183 5270.737793 199.148544 10440.413086 201.162292 11280.802734 213.163742 21341.236328 214.665939 4907.479492 215.178909 12165.637695 219.410751 5150.055664 227.179367 11339.354492 240.298218 4949.595703 297.256165 19866.019531 450.323273 15893.249023 450.371826 641705.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426691 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=RRLKIBPOTPWRMT-GRBKTBJWSA-N PUBMED=progesterone_b3.mzML:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426691 SCANS=194 52.038349 27809.146484 55.055 5455.709473 56.8731 4668.107422 63.842621 5469.869141 67.054909 11400.845703 69.070442 7466.340332 69.622307 4206.772461 79.054893 9883.579102 80.405037 5660.114258 81.070488 32247.109375 91.054619 31309.007812 92.548973 21057.5625 92.555367 11375.130859 93.070259 43996.152344 95.049271 9145.360352 95.085922 43213.152344 105.069946 50727.722656 107.085747 41567.097656 109.101311 34609.925781 117.070061 13999.741211 119.049217 23104.949219 119.085632 41604.996094 121.101257 43860.125 123.080856 5595.712891 123.116623 15302.775391 131.08551 34791.332031 133.101089 65311.949219 135.116409 28063.167969 136.0522 6388.743652 137.095261 6113.447266 143.085236 11560.982422 145.100861 35470.492188 147.116653 74376.3125 149.096161 5495.383301 149.13205 32043.025391 151.075073 332979.03125 151.087479 10784.923828 152.337311 5442.132812 157.100998 21914.042969 159.116638 84880.109375 161.132339 59911.859375 163.148071 33523.328125 168.10141 75111.65625 171.115875 8648.28125 173.132095 78576.75 175.147507 25803.123047 177.163605 6544.490723 185.132507 24345.849609 187.147583 58294.890625 189.163345 7281.048828 199.147522 25325.498047 200.155289 13411.123047 201.163208 19744.185547 203.179062 14256.769531 213.163651 39180.71875 215.178665 10957.120117 227.178268 34777.238281 257.842743 6495.179688 283.24173 114761.203125 352.591919 6261.312012 407.694855 6669.666016 441.6651 6471.149414 468.34613 556504.4375 468.416199 6490.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017426692 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=RRLKIBPOTPWRMT-GRBKTBJWSA-N PUBMED=progesterone_b3.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426692 SCANS=195 55.05497 4928.68457 56.36599 4732.796387 61.809479 4639.631348 67.054871 16417.578125 75.064491 4296.67627 79.054619 17080.117188 80.300919 5035.068848 81.065536 12472.063477 81.070457 392886.53125 81.074593 5442.640625 81.075493 9940.386719 91.054428 25876.507812 92.548119 17413.388672 92.554482 15739.299805 93.070297 52576.074219 95.049637 7216.993652 95.085922 63563.515625 97.101639 10172.862305 105.070183 55337.152344 107.085808 54682.667969 109.101379 44608.820312 117.069977 11790.845703 119.049118 22179.861328 119.08551 45386.109375 120.080833 17491.068359 121.10141 53979.925781 123.11689 20461.789062 131.085449 21777.128906 133.100952 51248.664062 135.116745 49392.304688 141.46991 4967.949219 143.08548 6838.952637 145.101135 43819.53125 147.116531 65445.660156 149.132568 53404.402344 151.075165 294002.28125 151.087708 9151.763672 159.116608 50755.6875 161.132065 63407.605469 163.14772 14692.929688 168.101654 82919.773438 169.118759 6199.634277 173.131912 48526.804688 175.147751 50521.769531 185.131729 7793.22168 187.147919 98387.203125 189.163834 46819.542969 199.148071 17359.556641 201.163651 42416.003906 203.179108 15827.176758 213.163376 20912.728516 215.179138 32568.703125 217.194901 19285.341797 227.179001 37928.640625 241.19429 13950.334961 255.208481 7067.04248 257.225403 17400.154297 283.241455 612337.8125 301.251526 38160.40625 450.334564 9178.800781 468.345215 69319.429688 END IONS BEGIN IONS TITLE=CCMSLIB00017426693 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)[C@H]2CC[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(31-16-13-20-5-10-27(33)28(17-20)34-4)24-8-9-25-23-7-6-21-18-22(32)11-14-29(21,2)26(23)12-15-30(24,25)3/h5,10,17,19,21,23-26,31,33H,6-9,11-16,18H2,1-4H3/t19?,21?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=RRLKIBPOTPWRMT-GRBKTBJWSA-N PUBMED=progesterone_b3.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426693 SCANS=196 75.751534 4974.519531 76.498627 6669.049805 79.054871 9786.473633 81.070427 31844.191406 91.055153 7961.081543 92.549347 23202.685547 93.070297 15586.771484 95.085983 13679.095703 95.206886 4958.655273 95.815018 4785.833984 100.735077 5419.570801 105.070213 54927.148438 107.085968 27293.523438 109.101158 12140.479492 111.117912 4655.912109 117.070229 6673.363281 119.08532 15460.591797 120.081039 36890.605469 121.101357 20133.175781 123.116447 8056.291504 131.085327 18493.316406 132.080688 53322.96875 133.101166 28893.310547 134.096207 35194.347656 135.116638 27178.802734 138.090851 5673.225586 145.100906 18994.875 147.116302 31679.398438 148.624298 5722.814941 149.131668 24599.183594 150.091965 6429.271484 151.075394 56190.332031 154.765015 6128.745605 157.100861 9799.170898 159.116562 29820.46875 161.132263 26882.546875 163.148071 11013.114258 168.101685 11218.114258 171.116608 6821.334473 173.132278 20774.708984 175.149033 9955.836914 185.132828 8982.101562 187.147995 26996.181641 189.164062 8917.708008 199.14827 12823.583984 201.163773 13604.576172 213.163498 13940.056641 215.178894 8610.198242 227.179626 14005.387695 255.209793 8501.104492 283.241272 62233.640625 295.242432 15033.676758 296.324005 5590.737793 313.252686 22449.662109 420.32486 6783.491211 432.325958 20247.650391 450.335358 164732.265625 454.325531 6051.790527 468.346649 522652.03125 514.9328 6315.618652 677.344971 6555.111328 719.19165 7511.908203 845.062439 6232.32959 END IONS BEGIN IONS TITLE=CCMSLIB00017426694 PEPMASS=438.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23-28,31-32H,10-19H2,1-4H3/t20?,21?,23?,24-,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=KUHGLMFQCMRHPQ-LTNWHTCASA-N PUBMED=progesterone_b3.mzML:scan:2380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426694 SCANS=197 64.898323 4394.956055 67.054787 23133.207031 69.070351 17347.199219 71.54911 4683.750977 79.05468 26212.177734 81.07045 91171.296875 81.841873 5306.588379 83.085999 18652.607422 85.002113 5222.906738 91.054558 13907.246094 92.553009 28219.212891 93.07029 42653.21875 95.049492 6334.73877 95.086014 101286.554688 95.095039 6006.413086 96.172493 6191.398438 97.101547 11055.484375 105.044968 5956.335938 105.070122 351250.03125 105.075729 3649.402344 107.08577 82372.773438 109.101318 85188.257812 109.591873 14236.925781 111.117287 10456.155273 112.459167 6004.284668 119.085663 53707.238281 120.081001 35979.671875 121.039703 26017.390625 121.101158 95778.851562 122.096458 83965.164062 123.116608 46045.691406 131.085571 18116.851562 133.101044 69360.0625 135.116699 106253.992188 137.132401 19046.416016 138.065979 52940.136719 145.101044 31346.332031 147.116623 75420.789062 149.132217 66290.585938 159.116119 46484.394531 161.132324 79007.546875 163.148071 26768.121094 173.131866 34202.820312 175.14827 34312.152344 177.163605 13041.157227 187.147903 28698.878906 189.162689 28670.841797 191.179916 11920.296875 201.163467 31624.189453 202.087082 5691.87207 203.179565 23462.669922 215.179703 36451.691406 217.194443 33103.320312 229.194916 18045.0625 243.210632 18393.470703 283.241547 45048.726562 299.272095 29322.285156 308.711151 6285.937988 342.651276 5363.897949 358.334381 5527.25293 420.325439 10572.131836 438.210815 9058.922852 438.322998 94687.75 438.371948 3502840.75 438.498016 20859.089844 438.990509 6720.25 529.967041 7548.412109 END IONS BEGIN IONS TITLE=CCMSLIB00017426695 PEPMASS=438.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23-28,31-32H,10-19H2,1-4H3/t20?,21?,23?,24-,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=KUHGLMFQCMRHPQ-LTNWHTCASA-N PUBMED=progesterone_b3.mzML:scan:2859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426695 SCANS=198 59.04998 111074.296875 67.433533 4803.853027 68.265358 4957.873047 80.04998 6209.686523 81.070343 18029.019531 92.552879 33729.496094 93.070229 11837.951172 95.085747 18057.605469 103.223732 5600.713379 105.070129 353366.65625 107.085609 20056.984375 109.100929 15358.199219 119.085487 9424.055664 121.039574 36106.15625 121.101181 14682.816406 122.09642 160340.390625 123.116821 12909.604492 133.100647 9725.584961 135.116745 18400.402344 138.065933 37964.511719 147.116455 14208.93457 149.132309 25139.519531 161.132111 14876.932617 163.147888 9285.208984 164.080933 6539.596191 175.147614 18986.648438 177.163574 4955.5 178.309647 5603.185059 189.163666 9237.160156 203.178543 8080.868164 215.179001 6580.527832 283.240509 7025.743164 285.256714 14520.78125 287.199158 14380.15332 310.026672 5868.222656 319.382202 5822.550781 429.32254 16631.824219 438.313751 66809.929688 438.371674 910708.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426696 PEPMASS=523.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1 INCHIAUX=ARUSRZWRJFNKOQ-ZFRBDWNFSA-N PUBMED=progesterone_b3.mzML:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426696 SCANS=199 55.05489 8632.025391 58.149971 42725.359375 59.340801 4789.889648 59.86673 5684.327637 67.054771 26156.642578 74.08548 7024.856934 79.054703 17752.890625 81.066139 8207.461914 81.07045 107548.421875 81.951187 6318.084961 83.085823 23569.25 85.145447 5916.79248 89.502563 5866.054688 91.054466 6680.814453 91.436852 6161.868164 92.550522 33165.441406 93.070267 52615.1875 95.080383 8207.569336 95.08593 107890.40625 97.101784 8575.860352 102.200409 6057.328125 103.054787 5495.63916 105.070084 30587.572266 107.08577 69978.328125 109.101448 82984.671875 113.837158 5679.435059 115.799469 5789.457031 119.085747 40900.0 120.080498 6729.866211 121.101242 78423.75 123.116699 42741.90625 131.085327 7366.336426 132.080475 9730.556641 133.100906 33243.5 134.059998 88467.445312 135.116699 99884.445312 137.132141 17654.921875 147.116547 48858.433594 148.063141 6498.375977 148.075439 296832.375 148.087418 12156.966797 149.13237 133746.90625 151.147781 9743.931641 158.059799 31248.673828 159.069092 7975.563965 159.116669 6734.125488 160.075363 78701.710938 161.132355 64953.246094 162.054596 316547.40625 163.147858 77218.3125 166.479263 5312.855469 175.085831 18677.111328 175.147766 119630.757812 177.163345 27402.490234 186.054779 36525.585938 187.148392 8677.865234 189.163727 90316.742188 191.179733 7211.864258 197.939072 5817.346191 201.163803 12082.695312 203.179169 62551.015625 204.065186 819604.125 208.639435 6230.268555 215.179077 16777.0 217.195389 7801.29834 221.091812 144133.0625 229.195175 12488.643555 250.716782 7127.033203 259.242035 16673.650391 283.24234 10523.822266 285.257141 134977.859375 301.251038 8494.47168 320.293884 20124.476562 358.272034 8848.257812 376.284058 123346.359375 393.257721 7041.262695 488.841919 6134.046387 506.32486 16310.232422 523.35199 709607.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426697 PEPMASS=523.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1 INCHIAUX=ARUSRZWRJFNKOQ-ZFRBDWNFSA-N PUBMED=progesterone_b3.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426697 SCANS=200 52.897869 14809.275391 55.054932 32617.931641 55.686729 16654.289062 58.150021 135700.84375 67.054642 70368.90625 67.766159 16251.926758 74.054199 16825.828125 78.097389 19723.443359 79.054733 57300.507812 81.070442 276481.3125 82.29879 17148.1875 83.085747 54040.253906 91.054428 38401.0 92.548897 76682.796875 92.55526 48556.867188 93.070328 172526.640625 95.085907 323558.46875 97.100922 27098.765625 100.402328 16212.509766 103.054237 19584.658203 105.069878 88095.117188 107.085678 219910.359375 109.101227 215110.359375 119.085617 113625.679688 121.101219 211865.78125 123.116783 172003.890625 123.99926 18720.279297 124.099213 20659.310547 132.080856 27236.484375 133.100998 133539.46875 134.060074 267284.03125 135.116684 294557.1875 135.307083 17278.804688 137.132416 34220.777344 145.101288 36871.0 146.059784 26136.896484 147.116577 155418.015625 148.063171 26233.224609 148.075439 1118894.0 148.087418 28625.646484 149.132248 441564.625 158.059631 85838.757812 159.068466 20785.552734 159.11647 27247.398438 160.075531 238453.546875 161.132187 151967.140625 162.054626 1061252.5 162.068527 39066.515625 163.147964 190377.546875 173.132751 23965.488281 175.086411 71286.570312 175.147842 314596.75 177.163406 81829.476562 186.054977 97713.601562 187.148376 32263.462891 189.163513 239007.234375 201.162918 47573.824219 203.179672 197863.484375 204.065247 2823524.25 215.178589 36717.914062 221.091476 503063.25 229.194336 43641.5 259.241516 49409.359375 282.044342 22243.328125 283.242432 94629.601562 285.257233 419483.875 320.293823 28694.789062 376.283539 450094.8125 376.328064 31028.277344 457.9646 22397.050781 466.368347 19696.992188 506.328094 36594.53125 523.280884 80711.578125 523.351868 2314047.0 523.434387 33720.941406 547.911377 21070.972656 END IONS BEGIN IONS TITLE=CCMSLIB00017426698 PEPMASS=523.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1 INCHIAUX=ARUSRZWRJFNKOQ-ZFRBDWNFSA-N PUBMED=progesterone_b3.mzML:scan:3276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426698 SCANS=201 54.33025 4315.286133 72.393921 4562.553223 79.054626 5364.435547 81.070412 15860.93457 90.65239 6526.09668 91.054787 5450.157715 91.524368 5142.245117 92.551201 27852.257812 93.070221 10007.166992 95.085869 9299.206055 97.065163 12595.208008 105.070099 19468.691406 107.085533 12501.863281 109.065002 15904.647461 109.101631 14634.856445 119.085564 11732.428711 120.044434 154960.9375 121.101173 11729.65625 123.117683 6552.697754 127.196503 5556.22998 130.835159 5866.533203 131.085068 12986.87207 133.101013 16255.876953 134.059845 87675.0 135.116226 12527.882812 145.101028 7699.07373 147.116547 23105.15625 150.054291 7486.959961 157.101089 8552.893555 159.116669 27476.121094 161.132431 12270.979492 173.132294 7523.984863 185.132782 8035.572754 187.148499 6042.442871 209.091766 20081.523438 213.163162 8867.597656 213.590317 5953.848145 223.384109 6030.429199 297.256683 13876.538086 324.554565 6173.619141 416.294189 110662.15625 434.304474 545764.9375 434.349304 8383.069336 434.367767 12221.461914 523.353699 55468.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017426699 PEPMASS=523.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1 INCHIAUX=ARUSRZWRJFNKOQ-ZFRBDWNFSA-N PUBMED=progesterone_b3.mzML:scan:3964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426699 SCANS=202 78.727386 6073.501953 79.054642 6237.912598 81.070236 16360.114258 84.095749 5215.786621 91.047363 4942.158203 92.554428 15443.71875 93.070221 5373.759277 105.069977 11723.713867 109.100891 5882.71582 111.370789 5262.229492 120.044411 76339.46875 134.059479 7208.509277 135.116379 6335.228516 139.636642 5466.343262 145.100769 9803.030273 147.116592 13428.837891 161.131149 6523.898438 170.405777 5483.608887 189.162659 7169.18457 195.076187 15676.810547 199.146515 5359.25293 207.841614 5912.833008 213.162994 7664.616211 227.179611 6325.25293 275.711121 6284.594727 297.257477 10086.323242 395.56662 6095.056152 395.618988 5983.958496 416.293823 59106.949219 418.308136 32191.25 434.302948 8422.630859 448.319702 378895.46875 448.383728 12107.953125 523.352478 87641.03125 718.04657 6254.840332 1013.594727 7157.838867 1014.583679 6866.660645 END IONS BEGIN IONS TITLE=CCMSLIB00017426700 PEPMASS=545.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,22-23,25-27,29,33-36H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,22-,23+,25-,26+,27+,29+,31+,32-/m1/s1 INCHIAUX=ARUSRZWRJFNKOQ-ZFRBDWNFSA-N PUBMED=progesterone_b3.mzML:scan:3843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426700 SCANS=203 57.033909 12968.254883 57.862431 4610.030762 60.592388 7827.186035 66.489342 6168.444824 78.424301 5520.6875 80.51368 5132.107422 81.070442 7078.245605 92.550858 24832.996094 105.070557 6411.006348 111.080719 17905.341797 119.085938 5731.854492 120.044479 22963.464844 123.080223 13603.009766 131.48674 5634.229492 134.059891 24911.314453 162.090591 4985.397461 164.069916 50397.773438 182.985458 5981.916992 344.88269 5834.875488 416.293488 73547.59375 448.319489 69669.664062 493.123901 6521.769531 513.307617 250179.765625 545.333923 143280.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426701 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=HRRQIXMZBGAZTI-CLUAUSHISA-N PUBMED=progesterone_b3.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426701 SCANS=204 81.070396 48469.199219 89.137733 6013.123047 92.550919 31166.480469 95.060509 7727.997559 95.085777 15978.924805 97.07666 6730.30957 97.800613 4896.935059 102.25853 5284.414551 105.069977 8986.951172 107.085648 6934.836426 109.076233 53249.09375 109.101067 10108.161133 110.071243 21029.201172 121.100983 7088.395996 126.102226 22986.869141 133.100616 9418.107422 135.116486 9758.462891 140.467087 5550.852539 145.100296 7585.699219 147.11676 13703.553711 150.102982 9111.871094 152.08139 16085.131836 153.065521 13092.754883 156.076309 13771.30957 161.132126 12939.106445 163.147736 8623.170898 168.11293 8300.949219 170.091827 62988.667969 173.131912 12297.492188 175.147476 11891.550781 179.12738 6704.200195 180.112396 10924.124023 183.268661 5697.875 187.14769 17295.017578 189.163879 9241.362305 197.138779 20412.197266 198.08699 12987.026367 201.164139 8392.823242 212.102356 76304.46875 224.1017 31176.521484 241.103561 11961.072266 241.128769 460859.4375 258.966431 5708.467285 283.241974 85594.335938 294.496338 7018.803223 301.25293 7393.71582 369.844604 6982.654297 404.315613 11330.030273 523.363831 8585.380859 541.372009 325477.21875 719.149475 6611.414551 877.879089 7970.60791 END IONS BEGIN IONS TITLE=CCMSLIB00017426702 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=HRRQIXMZBGAZTI-CLUAUSHISA-N PUBMED=progesterone_b3.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426702 SCANS=205 75.866379 5518.430176 81.070267 11974.743164 81.849716 4515.851562 88.63678 6054.883789 92.548523 10225.458008 92.55442 13129.330078 95.085411 7037.550781 105.069962 7129.770996 107.085487 5576.489746 109.076027 15918.880859 110.07151 53071.617188 110.496094 4837.071289 115.686737 5910.024902 126.102348 6336.992676 144.82309 6856.221191 145.10083 6847.283691 147.11702 5630.331543 149.131699 7863.138672 152.081543 18192.878906 153.066254 6577.38623 156.07663 23097.666016 160.03891 15953.170898 164.080872 6770.80127 170.092285 16011.933594 180.076721 7490.104004 192.584412 6648.498047 198.085968 28454.302734 210.086594 21986.404297 212.102478 9967.506836 224.102951 8193.863281 227.113419 14690.168945 241.128799 114307.296875 257.732819 6251.628418 283.240997 21891.025391 404.315063 19442.712891 411.02179 6314.374512 455.068909 6107.550293 460.998718 6510.425781 523.363342 33960.851562 541.372009 221527.15625 719.170532 10903.754883 1063.243042 7279.033203 END IONS BEGIN IONS TITLE=CCMSLIB00017426703 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=HRRQIXMZBGAZTI-CLUAUSHISA-N PUBMED=progesterone_b3.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426703 SCANS=206 53.10825 4387.188965 56.19096 4226.503906 59.087971 4306.404297 59.905819 5388.239258 66.862251 4870.205078 81.070297 12240.136719 91.766037 5384.63623 92.549721 17718.892578 95.085632 8209.443359 102.079369 5972.587402 105.070198 12450.549805 107.08567 8949.05957 109.076263 35281.0625 111.1036 6511.63916 119.085197 6465.232422 126.102791 9128.421875 133.09137 5530.518066 133.101288 9130.331055 145.100586 5588.504395 147.116486 10038.066406 159.117203 10299.648438 168.113083 9103.273438 170.092529 32814.777344 173.132187 9982.796875 175.148041 8406.842773 187.147827 5734.859863 212.102203 33751.28125 224.103058 12246.070312 227.179169 15400.612305 241.128815 139918.703125 271.515076 5735.645508 283.242126 12244.96875 351.303955 7029.184082 378.568604 6678.128418 399.829498 6026.895996 541.373169 115607.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017426704 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(33-14-11-28(37)34-27(29(38)39)16-21-17-32-18-35(21)4)24-7-8-25-23-6-5-20-15-22(36)9-12-30(20,2)26(23)10-13-31(24,25)3/h17-20,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t19?,20?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=HRRQIXMZBGAZTI-CLUAUSHISA-N PUBMED=progesterone_b3.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426704 SCANS=207 76.714363 5972.716797 81.070351 12312.0 87.277611 6126.613281 92.549583 25858.662109 110.071487 152898.78125 121.101013 8486.341797 133.100342 8788.567383 135.117035 9953.478516 149.132233 11001.232422 152.081635 56940.878906 156.076538 70628.65625 161.132736 10724.053711 163.130661 5633.325195 163.147736 6649.100586 164.091263 20960.203125 170.092636 9572.198242 180.076172 28068.232422 198.086838 95577.0 210.08757 27428.236328 222.133301 6969.206543 241.128113 26906.162109 272.420837 5811.217285 283.242065 12838.581055 332.293915 8161.394531 404.315308 85193.570312 466.35257 73761.335938 495.792664 6066.06543 541.361389 269492.71875 541.435303 32314.439453 570.879578 7100.89209 646.687378 7591.808594 961.492981 6501.687012 END IONS BEGIN IONS TITLE=CCMSLIB00017426705 PEPMASS=595.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C35H50N2O6/c1-21(38)26-12-13-27-25-11-10-23-19-24(14-16-34(23,2)28(25)15-17-35(26,27)3)36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22/h5-9,23-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t23?,24?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1 INCHIAUX=UBTOKKNDUSDAKQ-XYZVWPDOSA-N PUBMED=progesterone_b3.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426705 SCANS=208 61.000099 4865.813477 75.041718 5051.483887 75.606483 5540.897461 79.054802 9287.901367 81.070618 21581.472656 87.298073 6345.196289 91.054848 13335.539062 92.549927 34441.242188 93.070168 14782.783203 95.08596 24670.597656 105.070381 21180.470703 107.085876 15942.288086 109.101631 18792.835938 117.070229 15684.776367 118.80175 5799.614746 119.085777 26284.144531 120.08078 97015.070312 121.101639 25346.761719 131.085739 22005.007812 133.101471 21573.386719 135.116669 7924.274414 143.085205 7351.203613 145.100983 22856.294922 147.116287 49038.835938 149.13295 14010.751953 157.101532 8388.048828 159.116776 52392.667969 161.132614 25669.892578 162.690765 5941.810059 163.148193 10468.833984 171.11734 10572.607422 173.132111 41703.925781 175.086212 40153.402344 175.147385 13306.133789 180.101608 112063.726562 182.059998 6517.431641 185.133224 9705.693359 187.148346 23652.505859 189.164307 8036.333984 199.148346 13557.273438 200.070114 28414.222656 200.155045 9255.704102 201.164383 8639.223633 203.179733 6380.766113 213.163757 30147.880859 217.09787 10841.150391 227.179352 12757.355469 235.107086 95145.28125 235.129089 8422.994141 245.092514 19125.677734 260.091248 33440.003906 263.10257 16964.644531 277.118195 35886.179688 283.241669 81072.578125 295.128143 141924.8125 320.598755 6384.950195 329.854675 6112.563965 388.282776 12478.249023 435.915771 7449.14502 450.325531 6381.958008 535.349548 9414.395508 595.371033 81080.914062 END IONS BEGIN IONS TITLE=CCMSLIB00017426706 PEPMASS=595.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C35H50N2O6/c1-21(38)26-12-13-27-25-11-10-23-19-24(14-16-34(23,2)28(25)15-17-35(26,27)3)36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22/h5-9,23-30,36H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t23?,24?,25-,26+,27-,28-,29?,30?,34-,35+/m0/s1 INCHIAUX=UBTOKKNDUSDAKQ-XYZVWPDOSA-N PUBMED=progesterone_b3.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426706 SCANS=209 86.171989 6087.689453 88.039673 10937.570312 91.054619 5428.948242 92.553772 26921.521484 95.086014 7420.836914 115.06456 6045.817383 120.080711 59087.65625 121.101089 10313.90625 123.160133 5237.202637 135.116959 9188.791016 145.100235 8066.34082 147.116974 11084.371094 149.132889 9587.860352 154.671234 6506.068359 159.116913 9881.088867 161.131973 14543.643555 163.148163 8019.651367 173.132584 7967.394043 175.08638 23735.546875 175.148926 9069.474609 176.476608 5766.337402 178.774063 6274.598145 180.101349 71320.835938 187.148407 11387.529297 200.071289 22579.173828 201.163666 6243.624512 217.098251 9335.899414 235.106613 55330.816406 260.091614 16496.884766 263.102783 7773.533691 277.118134 18213.339844 283.241516 50013.050781 295.128174 68610.625 301.251251 8352.368164 370.085846 6386.845215 388.283783 46963.09375 535.352173 16553.322266 595.373108 269944.25 1057.122559 7167.128418 END IONS BEGIN IONS TITLE=CCMSLIB00017426707 PEPMASS=497.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=FBVZAJVKRCTVRI-OWDUSULVSA-N PUBMED=progesterone_b3.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426707 SCANS=210 55.05497 92734.40625 56.321831 83023.390625 59.28093 86354.054688 65.039223 106753.65625 67.054863 382953.4375 77.575157 82342.953125 79.054741 333706.40625 81.070511 1470082.375 83.041817 86371.5 83.086021 292056.78125 84.130859 113582.21875 91.054893 258771.140625 92.04998 361192.90625 92.551086 867503.1875 93.070236 1028505.6875 94.065323 158371.359375 94.797073 90576.492188 95.085907 2087234.5 97.101471 284593.09375 105.070213 604055.4375 107.085693 1232308.375 109.10125 1256961.625 119.085617 655065.9375 120.044403 22187414.0 120.062393 182002.265625 121.101189 1391212.5 123.116699 819809.5625 133.101135 784939.3125 135.116638 1880377.375 137.132385 359479.59375 147.116867 744639.1875 149.070602 411627.40625 149.132309 2370210.75 161.132233 1008454.9375 163.147842 1363812.125 169.279221 97370.367188 173.132706 166201.609375 175.147797 1809588.25 177.163467 340181.96875 187.146606 128704.773438 189.163605 1693519.5 195.061203 109411.476562 195.07608 7369652.5 203.178726 976766.375 215.179245 170155.671875 229.194794 174232.34375 259.240936 371619.25 285.25708 2041190.375 377.368286 119672.84375 422.30423 11273035.0 431.561127 106994.070312 497.336121 421043.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017426708 PEPMASS=497.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=FBVZAJVKRCTVRI-OWDUSULVSA-N PUBMED=progesterone_b3.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426708 SCANS=211 55.05505 64364.667969 65.0392 54652.730469 67.054848 165874.0625 67.075897 46304.632812 69.07048 76889.1875 77.561447 47146.304688 79.054703 185215.921875 81.070412 527017.625 83.086014 161103.140625 91.054604 80320.632812 92.049911 165136.828125 92.550323 298568.75 93.070351 383496.28125 94.065567 176990.171875 95.085953 697895.8125 98.925423 50320.0625 105.070107 223391.34375 107.085693 535584.6875 109.10141 496076.125 110.060669 61161.773438 119.085274 267358.46875 120.044449 11514500.0 121.101303 609630.8125 123.116943 342116.34375 133.101181 332034.59375 135.116592 735782.0625 137.132355 117952.523438 145.101028 76187.382812 147.116364 387750.8125 149.070679 430789.125 149.132202 857367.125 149.143051 83526.40625 151.086121 45921.691406 161.132416 391472.53125 163.147827 454151.1875 172.970352 43647.460938 173.132751 78600.695312 173.352768 55606.480469 175.147705 812713.125 177.163467 147644.3125 187.148346 81814.375 189.163437 430062.1875 195.061462 62353.859375 195.076157 5171537.0 201.163589 83832.648438 203.180084 313195.75 215.179016 108170.195312 229.194305 106588.851562 229.800964 56391.789062 238.906006 52320.53125 259.243317 69905.835938 285.256989 582110.9375 320.479553 48503.019531 330.81131 50635.867188 404.297546 71842.296875 422.244232 114440.328125 422.258453 86493.382812 422.304291 5267246.5 497.33429 372520.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426709 PEPMASS=497.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=FBVZAJVKRCTVRI-OWDUSULVSA-N PUBMED=progesterone_b3.mzML:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426709 SCANS=212 55.055099 183622.65625 60.665611 116292.96875 61.129002 107676.179688 64.7882 141367.5625 65.039223 239372.75 67.054893 694618.375 69.070587 315017.15625 75.464928 135664.375 75.540672 167046.125 76.391769 128815.546875 79.054771 551909.5625 81.070396 2593675.5 81.074867 250182.46875 83.086029 654483.8125 91.05468 320144.375 92.049927 946906.5625 92.551613 1166502.0 93.070297 1401823.25 93.978363 120983.101562 94.065491 499042.21875 95.085907 3463910.5 97.1017 308976.78125 105.070213 881549.1875 107.085693 1986420.375 108.694199 126079.164062 109.101341 1751105.125 109.206673 139519.34375 111.116707 157195.140625 112.753807 147191.546875 119.085457 983169.0 120.044418 49797772.0 121.101219 2393827.5 123.116692 1205228.25 131.085403 165571.765625 133.101074 1348720.5 135.116592 2381867.5 135.536972 130460.828125 137.132263 406070.53125 147.116608 1565808.875 149.07045 1582095.25 149.121414 107674.601562 149.132217 3361596.75 159.116943 176992.296875 161.132202 1851162.0 163.147766 1879200.125 175.147659 2561027.25 175.161407 262926.28125 177.163467 626206.5 189.163239 2444900.0 195.07608 23135362.0 201.164062 251136.3125 203.179184 1661349.25 215.17836 378203.25 217.196228 159390.90625 229.194595 586699.4375 243.212646 207480.546875 259.24057 380220.90625 285.256989 3374596.75 339.508942 151238.375 352.756744 154271.0 376.468811 144576.03125 404.291382 417567.15625 422.304199 18107270.0 497.3367 1550035.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426710 PEPMASS=519.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H44N2O4/c1-18(32-21-7-4-19(5-8-21)28(36)31-17-27(34)35)24-10-11-25-23-9-6-20-16-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-26,32-33H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,29+,30-/m1/s1 INCHIAUX=FBVZAJVKRCTVRI-OWDUSULVSA-N PUBMED=progesterone_b3.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426710 SCANS=213 50.60593 8392.851562 57.70153 163758.453125 67.054443 10179.932617 67.887627 9585.868164 69.496986 8911.276367 70.819252 11845.599609 77.390503 9583.47168 81.069801 35329.027344 83.08567 16890.994141 92.049248 40000.957031 92.548553 24244.390625 92.554573 22736.203125 93.069794 22922.273438 95.085281 43668.074219 102.178032 9436.158203 105.069839 17409.382812 107.085007 36078.933594 109.10154 24779.505859 110.059563 16814.398438 113.958748 12064.682617 119.085068 10878.983398 120.044388 586491.0 121.100647 35209.851562 123.116257 22474.748047 131.084244 10603.608398 133.100708 12832.870117 135.116226 31495.726562 138.05397 13974.272461 147.117081 26573.302734 149.132172 12590.776367 159.115997 11618.21582 161.132202 14124.257812 163.147003 20335.933594 215.182144 11256.804688 234.569626 11709.234375 422.304077 1726060.25 501.304901 12189.175781 519.317871 2848486.75 531.385071 11406.411133 END IONS BEGIN IONS TITLE=CCMSLIB00017426711 PEPMASS=495.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426711 SCANS=214 79.054817 42928.859375 81.065559 15609.483398 81.070427 508414.8125 81.07415 8644.237305 81.075432 11865.191406 82.073624 7278.759766 91.054573 29242.203125 92.049927 60040.214844 92.551224 29492.871094 93.070267 72705.703125 95.049637 10202.59082 95.085869 83850.976562 97.101303 28508.042969 99.148163 7014.842773 105.065323 5677.920898 105.069992 66886.054688 107.085716 88962.390625 109.101334 79838.148438 110.060143 19926.492188 117.069656 13325.982422 119.085609 53394.679688 120.044411 2715775.0 120.062141 16066.599609 121.047882 11239.741211 121.101051 66656.929688 123.116882 31243.839844 131.085388 48140.828125 133.101135 87442.054688 135.116486 85300.914062 137.131805 9042.18457 143.085251 11539.291992 144.433105 7025.836426 145.101181 69798.445312 147.116531 121071.859375 147.128189 7998.670898 149.132217 84673.570312 157.100662 14499.97168 159.116592 96444.179688 161.13208 143029.828125 163.147934 18863.181641 165.163864 9870.948242 171.116745 7379.058594 173.132111 114993.625 175.147827 131018.492188 177.164093 14435.470703 185.13266 18617.697266 187.147827 187130.3125 188.041504 7471.348633 189.163437 108749.804688 191.179123 9964.679688 195.076492 29532.523438 199.147919 28960.234375 201.163269 100948.960938 203.179092 35430.855469 213.16243 34133.242188 215.178955 54568.425781 217.194565 53953.898438 227.17868 65982.773438 236.874802 8192.375 241.194366 23014.386719 255.210785 14843.760742 257.22525 45143.382812 283.241241 861751.25 284.242706 11157.232422 301.251648 56444.597656 311.324402 8371.461914 402.276825 24774.986328 418.303925 9757.595703 420.288513 3439444.75 451.343414 14139.058594 477.312317 17160.326172 495.318054 206673.859375 617.964417 7595.328613 718.013184 11868.450195 797.90155 8067.611816 END IONS BEGIN IONS TITLE=CCMSLIB00017426712 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426712 SCANS=215 73.990822 5519.809082 81.070312 19339.857422 83.004494 5859.588867 91.054268 8773.790039 92.553291 26473.376953 93.070236 13206.302734 95.085762 12926.948242 95.104622 5246.405273 105.033653 12599.051758 105.070282 15349.676758 107.085358 8182.623047 109.101517 5855.722168 119.085716 9430.958984 119.616257 5534.957031 120.044456 161460.359375 121.101387 8414.191406 131.085785 9123.318359 133.100861 20051.330078 135.116516 12958.251953 139.188721 5753.181152 145.101196 10178.408203 147.116516 21583.605469 149.132172 10549.345703 157.100555 7223.231445 159.116806 22563.285156 161.132339 11816.404297 163.147156 5761.550781 173.132095 17492.240234 182.657715 5739.969727 185.131729 6750.92334 187.147476 13234.569336 195.075897 24642.863281 199.146469 6887.411621 208.112106 20070.064453 213.162201 8059.208496 221.092117 10639.736328 227.179047 13502.463867 283.24118 37388.148438 289.671753 5409.809082 420.289337 109813.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017426713 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426713 SCANS=216 50.985279 5746.213867 53.38633 4874.071289 61.184761 6113.180664 62.292709 6335.656738 65.039291 9738.260742 67.054787 20310.802734 69.070549 9997.739258 72.76178 7464.190918 79.054718 30490.212891 81.070442 224625.53125 83.0858 8423.480469 91.05455 31782.273438 92.049957 56730.78125 92.553757 23943.166016 93.07032 73689.664062 95.085869 82845.789062 105.033813 21177.507812 105.070107 102192.09375 106.037086 9941.232422 107.085663 75953.710938 109.101334 75673.234375 110.06012 22383.677734 112.609001 6015.418945 117.069946 13777.379883 119.085548 85288.554688 120.044411 1928693.125 120.062134 14537.737305 120.079437 9048.154297 121.101173 83242.25 123.116821 36564.167969 131.085434 74798.523438 133.101181 126321.429688 135.11676 51011.5625 143.08522 22529.9375 145.100998 83557.65625 147.116455 147340.625 149.132248 73252.085938 151.111603 10030.124023 157.101395 36411.933594 159.116394 132091.703125 161.13208 85576.976562 163.147354 36912.667969 171.116653 21422.085938 173.132156 131871.5 175.08638 19413.230469 175.147949 68366.828125 177.102997 6929.656738 177.164581 10109.223633 185.131531 34016.835938 187.147659 83091.0625 189.163528 34002.492188 195.076141 96680.46875 199.1483 45380.378906 200.156021 15755.979492 201.163284 47543.511719 203.179321 19976.394531 213.163147 61726.332031 215.179626 27426.158203 217.194519 10757.270508 221.091644 255213.765625 222.094727 6974.549805 222.236221 6920.18457 225.110764 7153.783203 227.179108 49532.789062 241.193222 10432.420898 257.227173 8345.270508 283.209259 8398.09375 283.241394 325182.125 283.273956 9766.567383 301.252991 14084.570312 402.276764 21987.636719 420.288605 3105077.5 420.404297 18870.185547 477.304382 9547.90332 495.312744 14731.978516 END IONS BEGIN IONS TITLE=CCMSLIB00017426714 PEPMASS=495.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426714 SCANS=217 70.26664 5760.02002 72.42012 4933.591797 75.214149 6086.07373 75.838867 5462.637207 79.054733 15456.799805 81.070457 92516.703125 83.086014 17579.15625 86.318398 5963.919922 91.054764 18986.146484 92.049957 22694.197266 92.553093 40126.535156 93.070297 48658.550781 94.065437 9558.900391 95.085876 75442.039062 97.101212 10595.295898 102.958344 5957.914551 104.241417 6226.726074 105.070099 75742.851562 107.085716 69254.101562 109.101357 65849.257812 110.060493 10369.18457 110.665466 6093.621094 118.949493 5792.179199 119.085602 55137.925781 120.044418 1622474.875 121.101067 74821.320312 123.116798 27882.384766 131.085144 50569.339844 132.080597 27194.384766 133.100906 67203.585938 135.116684 122174.195312 137.050522 5593.457031 137.095474 8881.77832 137.132126 7695.246582 145.100815 77881.140625 147.116608 114891.085938 149.070953 14953.045898 149.132202 78420.445312 151.111679 10132.011719 157.100891 14611.398438 158.059814 12772.324219 159.116547 118589.484375 161.132156 158232.390625 161.600113 6062.835449 163.147568 42676.429688 165.12648 14808.508789 171.116852 17272.539062 173.132202 80285.804688 175.147873 74521.976562 177.163376 9750.916992 185.132401 19367.390625 187.147705 101591.523438 189.163803 27419.291016 191.143265 7880.783691 195.061646 6353.085938 195.076141 404290.84375 199.147659 26090.574219 201.163391 96585.570312 204.89679 6339.303223 213.163422 33117.691406 215.179977 18002.636719 217.194519 16485.216797 227.179947 38930.464844 233.091385 61651.433594 241.194321 48581.550781 243.211212 7632.314941 255.211441 10445.679688 257.225677 54733.113281 283.209473 16324.088867 283.241211 331860.40625 301.251465 59932.429688 376.263275 114196.234375 394.30954 18119.070312 402.278107 203016.625 420.288544 1673593.125 438.298309 10999.714844 451.291901 13006.069336 460.439178 7142.844238 477.310333 29087.001953 495.319885 277095.625 631.150513 7036.174805 813.811584 7136.656738 END IONS BEGIN IONS TITLE=CCMSLIB00017426715 PEPMASS=517.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426715 SCANS=218 81.070351 46210.019531 86.34948 5300.235352 86.639633 4913.652832 92.049782 7234.811035 92.551231 24667.089844 93.069702 7651.342773 110.059387 7120.863281 120.044456 347900.75 120.842979 5160.827637 121.101547 7863.705078 121.791313 5467.248047 123.117302 5661.035156 131.238525 5725.766602 133.100632 9601.599609 145.101471 7429.970703 147.116241 8525.486328 149.13269 7865.716309 159.116669 9940.994141 160.557541 5978.3125 161.132263 12769.158203 175.148071 11235.675781 187.148605 9784.384766 189.164505 6641.696777 201.164551 7456.630859 217.195435 8845.21582 227.179123 7363.228027 252.787842 6789.691406 283.241608 66011.304688 351.224548 7774.810059 419.332184 8489.064453 420.288818 202417.15625 442.273529 17740.0625 499.292328 35185.0625 517.30249 1453444.125 691.456787 12029.113281 END IONS BEGIN IONS TITLE=CCMSLIB00017426716 PEPMASS=517.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H42N2O4/c1-18(33)24-10-11-25-23-9-6-20-16-22(12-14-29(20,2)26(23)13-15-30(24,25)3)32-21-7-4-19(5-8-21)28(36)31-17-27(34)35/h4-5,7-8,20,22-26,32H,6,9-17H2,1-3H3,(H,31,36)(H,34,35)/t20?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=DZCFDMZHXCWYQT-USIRIVNQSA-N PUBMED=progesterone_b3.mzML:scan:2670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426716 SCANS=219 51.136269 5573.949219 57.477989 45009.363281 60.515369 5625.714355 65.039757 6575.148926 81.070473 58674.511719 92.548859 12998.147461 93.070442 9643.246094 95.086037 7956.70166 105.069778 16526.763672 107.085762 9443.789062 109.101433 11301.835938 118.811852 6403.422852 119.0858 10139.805664 120.044434 368197.09375 120.368568 6890.893555 121.101768 8702.037109 133.100845 19238.154297 135.116714 10018.962891 147.116577 12212.814453 149.132721 7871.260254 159.116196 17478.886719 161.132019 13083.756836 171.479843 7357.288574 175.14711 9648.789062 201.162994 7097.781738 281.26651 7721.247559 283.242401 37823.398438 420.288788 396660.71875 430.461792 8182.57666 499.293457 18893.359375 517.30249 825755.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426717 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C26H41NO5/c1-15(28)20-7-8-21-19-6-5-17-13-18(27-23(24(30)31)14-32-16(2)29)9-11-25(17,3)22(19)10-12-26(20,21)4/h17-23,27H,5-14H2,1-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=NLMYFHYKSWUYFR-GUUCNUMFSA-N PUBMED=progesterone_b3.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426717 SCANS=220 67.054871 13994.420898 68.687012 4887.535645 72.045097 13861.826172 79.054329 5728.509766 81.070473 39142.183594 82.073578 6870.717285 83.086029 15915.598633 86.096977 79529.945312 87.100227 21506.814453 92.551018 36447.65625 93.070297 28485.896484 94.073578 6229.500977 95.085869 57650.128906 96.089127 17010.396484 105.070236 18994.703125 107.085823 36084.367188 108.089363 10190.871094 108.792061 5542.840332 109.101227 33379.023438 110.104492 12652.466797 112.097397 15099.508789 119.085564 25953.263672 121.101196 52058.253906 122.1045 16161.647461 123.116524 15149.967773 124.120911 6647.762207 128.106842 186585.390625 129.110458 61063.980469 131.085571 8783.508789 133.100708 29793.501953 135.116745 42296.035156 136.120056 17129.791016 137.131989 6628.226074 141.296509 6370.666992 145.100983 16563.490234 145.133316 330657.375 146.13707 106451.648438 147.116394 38271.007812 148.06044 13080.651367 148.120132 9003.628906 149.132217 43740.726562 150.135773 25350.568359 159.11676 27769.103516 161.131882 38193.253906 162.135559 13904.358398 163.147552 28218.242188 164.151733 12376.922852 173.131897 27328.820312 175.147629 50876.019531 176.151169 26567.667969 177.164032 11323.039062 178.167068 6683.762207 185.132416 9837.15625 187.147675 15099.282227 189.163712 14854.998047 190.167648 17435.349609 201.163635 13667.079102 203.180252 17632.335938 213.162872 12564.412109 213.956985 7721.67334 216.183075 7774.459961 229.195007 6402.227051 230.197586 6830.912598 278.772675 5877.323242 283.241577 85209.046875 286.261292 15073.706055 434.67337 5853.595703 448.233978 8455.310547 448.264709 9356.682617 448.29715 49612.496094 448.39679 2876672.75 464.265686 6507.838379 END IONS BEGIN IONS TITLE=CCMSLIB00017426718 PEPMASS=438.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21,23-27,30,32H,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26-,27?,28-,29+/m0/s1 INCHIAUX=GCTAOCDZSPJKSN-CEYODJQHSA-N PUBMED=progesterone_b3.mzML:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426718 SCANS=221 64.805923 11625.748047 67.054878 63916.0 67.454048 10039.921875 69.070633 67868.546875 79.054871 85845.15625 81.070419 259697.234375 83.086227 59495.371094 85.933258 12058.962891 89.02652 11670.995117 91.054626 74609.945312 92.551224 66004.53125 93.070229 192022.296875 94.180061 10815.703125 95.049362 11545.441406 95.085876 303439.25 97.101486 44956.0 105.070107 1190444.875 105.075783 10334.917969 107.078362 13500.486328 107.085678 373839.875 109.101311 305222.8125 109.2164 12093.771484 109.591042 25734.208984 111.080933 13632.426758 117.069656 18767.644531 119.085571 151921.296875 120.080757 80234.390625 121.039589 183992.84375 121.093193 23361.119141 121.101189 307965.5625 122.09642 303085.09375 123.11676 177902.796875 131.085449 64552.644531 133.100998 237632.046875 135.116684 383038.53125 137.057938 20468.662109 137.132233 80421.742188 138.065903 277559.0625 145.10112 94890.757812 147.105316 24878.324219 147.116516 305829.15625 149.132065 226462.1875 151.111572 21459.701172 151.148178 18507.296875 159.116547 115430.28125 161.132141 229184.703125 163.147644 101470.96875 173.132065 86548.875 175.147675 102228.226562 177.164047 58679.566406 179.040253 13543.49707 187.147644 92264.4375 189.163254 121713.453125 191.178879 81157.960938 194.286896 12792.526367 199.148087 17032.623047 201.163269 96335.851562 203.179642 95200.6875 205.194931 51535.171875 209.715073 11817.726562 215.179382 90756.210938 217.195282 66527.03125 227.17926 21552.443359 229.19574 40888.253906 243.210159 33624.792969 257.226105 24483.617188 283.241272 184332.71875 299.272064 106166.625 301.252228 20178.660156 438.315002 567671.0625 438.371521 10722850.0 438.497375 67760.070312 610.386902 15175.732422 719.262939 16315.657227 END IONS BEGIN IONS TITLE=CCMSLIB00017426719 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21,23-27,30,32H,9-18H2,1-3H3/t19?,21?,23-,24+,25-,26-,27?,28-,29+/m0/s1 INCHIAUX=GCTAOCDZSPJKSN-CEYODJQHSA-N PUBMED=progesterone_b3.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426719 SCANS=222 50.280891 6423.478027 67.054863 14145.510742 69.070389 17377.289062 71.589127 6683.395508 77.03952 6630.227051 79.054649 21895.0625 81.070412 51304.339844 83.497421 8461.134766 91.054642 32598.095703 92.550583 42396.023438 93.070129 55236.359375 95.085983 71881.554688 97.101547 6713.182129 103.054428 25226.257812 105.070213 74290.695312 107.085678 82984.601562 109.101257 45531.84375 117.070137 21768.097656 119.085701 79650.0 120.080803 583272.1875 121.101273 75958.742188 123.116821 22991.697266 129.070007 9572.640625 131.085342 66711.703125 133.101105 123299.554688 135.116348 44786.292969 137.095901 12923.036133 137.132431 10299.529297 138.091339 78886.304688 143.085403 24198.445312 144.092834 9272.59082 145.101105 78981.007812 147.116531 137809.34375 148.111572 8316.521484 149.095825 11282.166016 149.132126 64144.664062 151.111954 17237.095703 157.100998 27943.265625 159.116394 139254.203125 161.132019 78590.140625 163.147568 49364.136719 171.116516 23954.248047 172.12413 7830.096191 173.132202 128563.289062 175.14801 46051.921875 176.255173 7672.347168 177.162582 10341.058594 182.681274 7560.110352 185.13237 36469.273438 186.140335 7996.467773 187.147491 70646.835938 189.163223 22407.365234 199.147202 44508.613281 200.155624 28243.966797 201.162857 41100.96875 203.17923 25655.1875 213.163208 67589.210938 215.179062 25502.582031 227.178589 83291.304688 257.226868 8546.710938 283.209198 9316.297852 283.241302 258595.109375 301.252106 9785.18457 420.325104 74025.03125 438.335632 1038007.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426720 PEPMASS=436.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO/c1-20(18-22-8-6-5-7-9-22)31-21(2)26-12-13-27-25-11-10-23-19-24(32)14-16-29(23,3)28(25)15-17-30(26,27)4/h5-9,20-21,23,25-28,31H,10-19H2,1-4H3/t20?,21?,23?,25-,26+,27-,28-,29-,30+/m0/s1 INCHIAUX=DPCHEKKUGMVOII-CWNHPTAXSA-N PUBMED=progesterone_b3.mzML:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426720 SCANS=223 63.47686 4321.278809 67.054787 15053.958984 69.070389 15751.697266 76.040787 6308.196289 79.054588 21828.087891 81.070488 52212.625 83.086143 8680.942383 83.47023 5234.290039 89.464317 5729.09668 91.054543 24302.867188 92.549988 28906.568359 93.070358 34777.148438 95.085907 72706.117188 97.101624 12415.989258 99.092003 5099.413574 105.070152 367195.28125 105.07576 4662.299316 107.085716 60329.09375 108.868271 5784.564453 109.087486 15190.264648 109.101341 36809.320312 117.069794 18785.167969 119.085648 41142.378906 120.080566 5469.291016 121.101059 57452.652344 122.096474 85867.148438 123.080437 6875.101074 123.117088 34203.398438 131.085342 53149.488281 133.101074 76363.125 135.116547 53731.871094 137.132294 10510.910156 143.085464 18530.335938 145.101105 57344.058594 147.116577 118694.976562 149.095886 12072.398438 149.132416 13343.701172 157.100494 28841.173828 159.116562 87432.046875 161.132202 48945.972656 163.14769 12012.450195 171.11673 16162.806641 173.132263 60461.644531 175.147308 15108.785156 177.163239 13737.818359 185.132462 24737.53125 187.147842 47109.644531 189.163589 15065.855469 199.147873 43749.339844 200.15509 14553.642578 201.163666 19686.826172 213.163666 57455.171875 215.178864 22552.234375 227.177795 33219.390625 241.194122 15211.633789 255.209595 9448.271484 297.256927 55356.488281 436.231842 20544.210938 436.260986 9088.285156 436.356476 2888984.25 436.479919 21289.289062 570.285156 5866.220703 719.177612 11347.381836 811.89093 8376.44043 END IONS BEGIN IONS TITLE=CCMSLIB00017426721 PEPMASS=597.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1 INCHIAUX=LSYWHUCIXCODMX-ILWNFZRRSA-N PUBMED=progesterone_b3.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426721 SCANS=224 55.05489 18814.849609 59.09087 5710.886719 66.37648 38473.621094 67.055023 41280.136719 69.070488 10773.626953 71.756538 6155.099609 74.412682 7276.663086 79.054527 36207.398438 81.066147 13981.157227 81.070457 165696.59375 83.086143 38617.773438 83.900208 6352.806152 88.039787 90731.257812 89.472748 6574.054199 91.054573 87364.601562 92.549294 28142.050781 92.555443 15214.856445 93.070297 98634.765625 95.085907 166745.46875 97.101448 18206.271484 103.054413 18346.339844 105.070107 69785.164062 107.085709 110624.242188 109.101463 129688.953125 119.085602 78522.132812 120.080803 613241.25 121.064873 51337.109375 121.093193 12741.852539 121.101273 152831.4375 123.116821 66742.078125 130.065216 44481.085938 131.048889 22313.519531 131.085236 16001.182617 133.100891 78081.210938 135.116684 155449.171875 135.853073 8264.5 137.132523 21930.214844 144.080765 15614.445312 145.101013 17304.179688 147.091522 10926.210938 147.116531 84657.320312 149.132278 183101.1875 151.147736 7183.306641 157.06427 8528.566406 159.116516 19255.433594 160.119797 8128.101074 161.132385 88457.789062 163.075089 35887.230469 163.147827 119242.882812 172.075943 44842.667969 173.132828 15698.408203 175.086319 231536.53125 175.14769 188446.75 177.163635 51194.238281 180.084976 14818.004883 180.101547 619742.5625 180.117767 15512.135742 182.05983 19924.65625 187.148376 14794.72168 189.102005 15932.628906 189.163177 79763.6875 190.086166 27799.884766 200.070175 181008.75 201.163116 19517.837891 203.081131 14507.458008 203.179596 67005.773438 215.179092 19750.039062 217.096466 42885.121094 217.195175 15939.181641 218.080643 14582.251953 228.064529 8728.364258 229.195572 15255.311523 235.082886 15701.382812 235.087921 8178.854004 235.107101 469144.21875 236.109528 12500.162109 240.137115 11034.331055 243.208572 9233.135742 245.091187 66803.695312 260.091125 153402.140625 261.095367 11530.612305 263.102295 42645.222656 277.117584 138532.234375 284.245819 8150.457031 285.257477 92700.859375 295.128082 425502.09375 296.132233 21594.931641 297.135864 9239.90625 300.833435 7886.246094 309.136902 13308.181641 310.14209 6705.139648 313.97403 6671.52002 341.417267 7544.207031 389.012634 8412.932617 390.299255 296311.125 407.196594 8684.112305 430.197266 14148.155273 537.368469 115037.671875 573.47583 7390.649902 597.388306 726411.625 597.491394 13689.499023 END IONS BEGIN IONS TITLE=CCMSLIB00017426722 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1 INCHIAUX=LSYWHUCIXCODMX-ILWNFZRRSA-N PUBMED=progesterone_b3.mzML:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426722 SCANS=225 55.054932 114757.539062 59.70713 48323.40625 62.174 49682.886719 66.376503 254345.203125 67.055061 342691.59375 69.070473 93855.460938 73.093246 52318.308594 79.05468 189748.140625 81.065529 61623.671875 81.070419 1220516.125 81.244072 47236.527344 83.086014 224372.078125 88.039818 467554.625 91.054489 491946.1875 92.553932 292833.3125 93.070351 658176.25 95.08593 1445453.125 97.101532 86940.625 103.054367 58799.808594 103.727318 55846.394531 105.070038 377308.40625 106.693893 55705.871094 107.085716 938806.9375 109.101379 719955.25 119.085564 486232.90625 120.080818 3927805.5 121.064987 306315.46875 121.101212 932359.8125 121.727097 50489.183594 123.116783 407843.4375 130.065186 242468.4375 131.049042 74767.492188 133.10112 461710.71875 135.116623 1006724.1875 137.131866 94442.109375 144.080887 87794.1875 145.100876 72233.5 147.116608 577097.0625 149.132187 1390834.625 157.065292 65366.578125 159.117676 89399.890625 161.132263 748475.4375 163.075058 198060.296875 163.147583 643883.25 172.075531 242298.125 173.132477 100269.5 175.086349 1193135.125 175.147797 952318.375 177.163757 210155.953125 180.085251 104676.3125 180.089951 73302.132812 180.101532 3791431.75 180.117966 107422.875 182.059769 57304.578125 187.14801 75864.53125 189.103104 76304.492188 189.163177 745121.9375 190.085968 167950.375 191.468109 58764.191406 200.070175 919111.8125 201.162979 143257.875 203.082932 73827.210938 203.178497 566306.125 215.179382 157970.734375 217.097427 367128.5625 218.08107 143327.9375 228.064941 83399.09375 235.083237 97265.132812 235.08934 65467.660156 235.107208 3193062.0 245.091965 332946.9375 249.122589 64063.453125 259.242157 75713.859375 260.091278 845691.375 263.10144 413983.21875 277.11734 961771.4375 285.256989 745177.5 295.128082 3014811.75 316.35614 64176.644531 353.628998 54936.324219 390.299286 1833857.125 477.344116 57576.414062 485.588898 59880.492188 537.367798 600863.25 597.38855 4938582.5 597.487976 98590.726562 END IONS BEGIN IONS TITLE=CCMSLIB00017426723 PEPMASS=597.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H52N2O6/c1-21(36-29(20-31(39)40)32(41)37-30(33(42)43-4)18-22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-19-24(38)14-16-34(23,2)28(25)15-17-35(26,27)3/h5-9,21,23-30,36,38H,10-20H2,1-4H3,(H,37,41)(H,39,40)/t21?,23?,24-,25+,26-,27+,28+,29?,30?,34+,35-/m1/s1 INCHIAUX=LSYWHUCIXCODMX-ILWNFZRRSA-N PUBMED=progesterone_b3.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426723 SCANS=226 52.826981 42612.464844 54.54023 44713.742188 66.373299 49042.871094 66.376442 146398.796875 67.054893 158842.234375 69.070374 51429.773438 79.054779 110744.742188 80.258034 46314.820312 81.070557 511124.125 83.085953 140841.75 85.443672 49619.402344 88.039833 498531.03125 91.05452 316124.09375 92.548141 133255.953125 92.554718 218662.09375 93.070282 449278.75 95.085907 690940.375 97.101593 96550.382812 103.054619 120040.890625 105.070137 220549.78125 107.085831 463129.09375 109.101311 478879.46875 111.703117 53965.984375 119.085617 219378.546875 120.073723 53720.761719 120.080811 3685625.5 121.064796 331158.9375 121.101097 442817.03125 123.117027 217407.15625 130.064911 242295.953125 131.04924 82102.429688 133.101334 307337.0625 135.116684 470427.65625 137.132538 99407.171875 144.08165 54615.402344 145.100296 54769.640625 147.092026 60582.414062 147.116547 349463.28125 149.132355 643333.5 149.143433 87448.75 159.115982 73663.679688 161.132294 432252.0625 163.075256 186795.125 163.148224 318508.59375 172.075577 189129.75 175.086304 1142865.5 175.14772 560024.5 177.163177 119015.96875 180.085052 103210.859375 180.088898 48804.898438 180.101501 3177974.0 180.117859 73045.773438 182.060455 94933.5625 189.102249 66711.726562 189.163681 341936.875 190.086273 159245.078125 200.070297 1068247.25 200.087662 98082.414062 203.082108 49807.265625 203.179276 252849.59375 215.177841 74534.898438 217.097092 257849.671875 217.195389 57849.320312 218.081085 142360.109375 228.065323 105922.265625 235.082703 78848.335938 235.107269 2622039.5 237.12294 68823.992188 245.091034 290282.71875 260.091125 695589.1875 263.102295 215164.84375 273.601227 55603.488281 277.117401 653186.875 278.101868 74395.28125 285.25705 275841.6875 295.128052 2318602.25 295.161835 97947.875 371.449036 58131.300781 390.298981 1059349.125 467.056183 53085.898438 537.364685 242277.75 555.468201 56265.992188 597.290466 71553.304688 597.388367 3091299.25 598.389893 60247.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426724 PEPMASS=484.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=YVLLFMMUOYZIMQ-CYVBRBIQSA-N PUBMED=progesterone_b3.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426724 SCANS=227 79.054749 8064.602539 81.07045 25684.443359 89.868874 5301.316406 91.054604 9816.230469 92.553963 17842.882812 93.070358 11560.832031 95.085838 27502.957031 97.1017 4571.686523 102.055138 9370.317383 104.115669 5044.495605 105.069847 16636.060547 106.607529 4967.846191 107.085533 18624.460938 109.101517 31034.855469 119.049309 6548.591797 119.085281 14897.769531 120.080399 7071.580078 121.039627 18167.361328 121.101379 28299.085938 123.043892 8099.362305 123.116882 11232.802734 133.100662 17324.642578 135.116821 42170.164062 136.075409 23259.363281 138.065994 39228.8125 147.116455 23994.566406 149.132248 24518.271484 152.215988 5214.393555 159.116455 6178.283203 161.131714 33418.113281 163.147964 22119.539062 164.06218 43270.90625 165.053925 34682.570312 165.162964 6552.614746 175.147568 20465.070312 177.163254 24315.613281 182.080887 86061.804688 189.163651 30061.449219 191.178482 9822.50293 200.031601 5568.019043 201.16394 5722.141602 203.178955 21568.748047 215.178528 9493.338867 269.376556 5280.282715 285.256866 60909.589844 305.434662 7187.370117 312.788116 6359.435059 329.261017 6660.474121 386.30365 7694.415527 466.321655 29918.697266 484.337738 256706.203125 486.53717 7225.69043 511.464478 6342.076172 814.513794 6066.307617 END IONS BEGIN IONS TITLE=CCMSLIB00017426725 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=YVLLFMMUOYZIMQ-CYVBRBIQSA-N PUBMED=progesterone_b3.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426725 SCANS=228 52.522861 4075.526611 53.81559 27396.482422 55.055099 7015.225098 61.789131 4982.432129 67.05481 20485.183594 69.070641 7652.075195 69.760857 4939.05957 75.702507 5349.845703 77.296989 5751.458008 79.054657 13797.760742 81.070442 76060.046875 81.895241 5323.455566 83.085922 25593.021484 91.054657 17264.396484 92.55162 40155.203125 93.07032 55594.035156 95.085838 99708.554688 97.101334 10268.607422 105.070053 30254.507812 107.085716 62592.28125 109.101357 73113.765625 112.494781 5216.000488 119.049316 35073.855469 119.085533 28168.015625 120.080437 7156.641113 121.101196 67620.835938 123.043907 58907.84375 123.116699 40558.554688 131.084747 6166.236816 133.100952 45969.386719 135.107208 9655.232422 135.116653 94838.0625 136.075485 142209.140625 137.13237 11634.650391 138.066086 7360.837402 147.043121 25918.265625 147.116577 44076.441406 149.132172 112931.6875 149.143021 10558.707031 159.116867 7534.489258 161.131851 52962.804688 163.147964 67088.640625 164.080887 7853.259766 165.054352 173969.15625 173.132034 6357.743164 175.147934 119448.695312 177.163132 26932.951172 182.080841 235090.9375 189.163467 65961.304688 203.17923 51721.390625 215.178879 14707.951172 217.195435 8380.616211 229.195663 13587.102539 235.122635 5476.71582 259.107727 5355.821777 259.241974 16366.073242 265.417755 6594.117676 285.256714 105557.953125 330.269165 5882.870605 344.694611 6318.394531 386.306122 10742.807617 438.335022 7602.884766 484.340942 547274.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017426726 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=YVLLFMMUOYZIMQ-CYVBRBIQSA-N PUBMED=progesterone_b3.mzML:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426726 SCANS=229 53.815521 105331.632812 55.054661 16443.179688 64.817467 11837.219727 67.054878 82591.21875 69.070572 15316.982422 75.004387 13806.614258 79.05452 43329.988281 81.06617 18769.253906 81.070419 242458.46875 82.256104 14679.041992 83.085907 64420.125 83.961288 13310.639648 91.054642 102264.8125 92.008148 14803.272461 92.548714 30744.28125 92.554703 27583.419922 93.070374 151593.0625 95.049133 42095.445312 95.080406 24363.492188 95.085968 308793.96875 97.101334 39591.949219 105.069992 99929.789062 107.085716 196835.578125 107.115517 14305.949219 109.101357 183482.265625 115.675842 13455.508789 119.049232 174903.375 119.08577 104176.148438 121.065399 21008.464844 121.101112 231973.515625 123.043991 318315.0 123.116676 101920.859375 128.251465 14319.420898 130.69603 15970.439453 131.085373 15651.464844 133.100906 109073.8125 135.116516 267149.84375 136.075455 827133.875 136.084732 16383.544922 137.131943 35588.289062 147.043793 202787.1875 147.116348 152369.75 149.132263 376505.9375 151.074722 36193.804688 151.147736 20588.113281 152.078537 17560.867188 159.116714 16944.650391 161.13237 173689.59375 163.147583 170842.578125 165.054276 964676.4375 169.518814 13466.149414 173.132233 21086.830078 175.147736 258229.109375 177.163177 82961.0625 182.080811 1155807.375 182.104385 20100.677734 187.147324 21129.910156 189.163406 208987.203125 201.162964 20888.677734 203.179123 166684.5 215.17952 35782.324219 217.194748 19469.373047 221.025406 12870.333008 229.194565 47388.714844 243.210297 17524.314453 259.241425 25804.408203 285.256897 306656.96875 376.00589 14975.037109 438.33783 18329.185547 484.340454 2061101.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426727 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C30H45NO4/c1-18(31(4)17-28(35)19-5-10-26(33)27(34)15-19)23-8-9-24-22-7-6-20-16-21(32)11-13-29(20,2)25(22)12-14-30(23,24)3/h5,10,15,18,20,22-25,28,33-35H,6-9,11-14,16-17H2,1-4H3/t18?,20?,22-,23+,24-,25-,28?,29-,30+/m0/s1 INCHIAUX=YVLLFMMUOYZIMQ-CYVBRBIQSA-N PUBMED=progesterone_b3.mzML:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426727 SCANS=230 69.651192 5336.375 70.530472 4675.946777 72.768501 4544.849121 73.818283 5492.457031 79.224823 4526.311035 81.070503 31472.960938 83.08622 5827.897461 89.228394 5047.694824 91.054657 37775.117188 92.550941 28530.914062 93.069962 8636.72168 95.049393 13033.571289 95.086128 30330.933594 97.101196 6627.305176 99.96563 5845.833008 100.074806 5127.004395 105.069939 13417.258789 107.085609 28675.78125 109.101646 26605.423828 115.646446 5263.37207 119.049217 56132.699219 119.085518 13363.329102 120.080856 7442.847168 121.101013 35366.871094 123.044052 10242.69043 123.116798 16232.541992 133.100861 21129.785156 134.717819 5255.310547 135.116776 34746.300781 136.052246 6434.734375 136.075531 36483.132812 136.610214 5295.816406 137.05954 7869.929688 145.100174 6914.569336 147.043015 8666.439453 147.116577 22271.792969 149.132324 41363.421875 151.075073 400141.375 151.08757 12481.274414 159.116394 8725.40332 161.132065 33267.785156 163.147827 26783.935547 165.054398 49208.734375 173.133026 7084.765137 174.065811 5676.964355 175.147415 32861.597656 177.162872 12985.469727 182.080688 60119.433594 189.163544 28040.851562 201.164078 10500.133789 203.179611 18440.816406 215.178833 6860.719727 217.194153 9380.602539 220.80217 5869.42334 229.194931 10792.055664 283.242126 27028.074219 285.25592 29018.175781 334.309662 11841.210938 484.383453 881288.125 547.071167 6153.040527 END IONS BEGIN IONS TITLE=CCMSLIB00017426728 PEPMASS=476.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45N3O4/c1-16(30-23(24(32)33)5-4-14-29-25(28)34)20-8-9-21-19-7-6-17-15-18(31)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,30H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t16?,17?,19-,20+,21-,22-,23-,26-,27+/m0/s1 INCHIAUX=UWZYAPRPWWCZEZ-WJYMEINVSA-N PUBMED=progesterone_b3.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426728 SCANS=231 52.40641 4496.153809 52.927132 8100.80127 56.08054 4072.358643 62.8545 4000.817627 70.065659 11478.539062 75.414833 4114.016113 81.070381 8186.227539 82.361748 4780.871582 83.350281 4819.493164 92.548409 12117.211914 92.554367 14072.575195 95.085678 9719.199219 105.070236 9878.762695 107.085953 5690.833008 109.101219 8207.732422 113.071121 29089.916016 114.055359 5056.51709 115.086617 6584.728516 119.085587 7563.929688 121.10112 9531.539062 133.100708 13847.71875 144.652466 5080.041016 147.116898 17169.263672 159.07605 98439.453125 159.116882 16015.847656 163.148285 5753.450195 173.132492 13975.118164 174.891541 5547.547363 175.148026 8526.754883 176.102386 37067.347656 187.14801 5743.786133 242.382523 5645.706055 283.241577 31319.849609 405.437408 5402.200195 459.318573 13847.271484 476.346161 95462.679688 END IONS BEGIN IONS TITLE=CCMSLIB00017426729 PEPMASS=462.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-17,19-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=JRIHQOWMYYCGRJ-CJEYYUGESA-N PUBMED=progesterone_b3.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426729 SCANS=232 51.368649 4354.292969 55.072151 4545.532715 58.414928 4530.721191 67.054893 11962.03418 69.070549 5226.105957 79.054947 12751.049805 79.063728 9427.167969 81.07045 42434.625 83.085876 7988.331055 88.039818 12626.205078 91.05442 11336.410156 92.550377 19072.347656 93.070297 31137.414062 95.058434 7185.540039 95.085922 48615.03125 97.074158 28693.638672 97.101357 9496.053711 105.070221 72762.84375 106.049896 13019.708984 107.085777 52283.996094 109.101227 40303.816406 117.069923 23363.121094 118.064728 6570.157715 119.085663 43387.957031 121.101547 34154.25 123.116783 21655.433594 128.10675 5778.677246 129.070145 7962.170898 131.085388 56205.78125 133.100937 79233.421875 135.116425 23675.761719 137.132202 8699.640625 143.085114 16916.078125 145.101135 52459.789062 145.133301 8213.954102 147.116409 68715.179688 148.060211 60556.574219 149.132202 69673.703125 157.101044 19950.753906 159.116699 68758.3125 161.132202 59523.8125 163.147873 24325.789062 165.162979 11446.100586 171.116516 14873.509766 172.122879 6023.675293 173.131897 78024.015625 175.147339 26135.892578 177.16301 8656.027344 185.131943 18997.794922 187.148148 53512.792969 189.163773 15569.425781 199.148087 23356.640625 200.155716 13407.625977 201.163788 27112.941406 203.179794 12944.393555 213.163132 55940.019531 214.172043 6903.538574 215.178436 25738.927734 221.106506 19884.693359 222.109482 18671.957031 227.178726 46746.625 241.192322 7160.945801 257.225891 33704.339844 283.208771 11873.003906 283.241272 323268.875 283.274261 7563.628418 315.268097 14513.40625 329.26413 20023.792969 342.16806 15441.325195 462.224548 34156.402344 462.319489 93577.28125 462.412994 54678.398438 467.509186 5594.839844 470.638947 5463.683105 END IONS BEGIN IONS TITLE=CCMSLIB00017426730 PEPMASS=462.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO5/c1-16(28-23(25(32)33)5-4-6-24(30)31)20-9-10-21-19-8-7-17-15-18(29)11-13-26(17,2)22(19)12-14-27(20,21)3/h16-17,19-23,28H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=JRIHQOWMYYCGRJ-CJEYYUGESA-N PUBMED=progesterone_b3.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426730 SCANS=233 50.992241 3836.41748 51.36869 8572.642578 51.649391 3781.199951 53.896141 4154.690918 62.733219 4176.725098 79.307091 4839.080566 81.070053 7233.085449 88.039467 7467.376465 89.507446 4710.814941 92.552917 20126.183594 93.070099 10565.526367 95.085793 11115.12793 105.070213 11227.660156 107.085899 10610.085938 119.085823 9467.011719 120.995483 5228.126465 121.101097 14408.100586 123.116966 5363.789551 131.085968 11755.011719 133.101013 21140.994141 135.11647 8330.155273 145.100571 12513.925781 147.116455 18527.787109 149.132416 5960.025879 151.816559 4869.283691 159.11647 13582.857422 161.131714 8623.429688 173.131958 9924.193359 177.16449 7398.23584 187.147308 14315.399414 213.164093 12353.52832 215.17923 9456.859375 227.177948 8636.770508 283.238678 5153.154785 297.255554 16704.611328 322.655365 5406.6875 341.007935 5583.270996 402.299408 27597.509766 462.254486 6454.933105 462.319244 165070.859375 462.398651 27766.650391 END IONS BEGIN IONS TITLE=CCMSLIB00017426731 PEPMASS=488.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=UIGKGBOQMPEVGH-YLBKSXEHSA-N PUBMED=progesterone_b3.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426731 SCANS=234 54.25272 32706.005859 55.054958 13398.626953 61.79781 9506.115234 65.897301 8627.998047 67.054878 31335.505859 69.070488 19761.648438 70.029373 19592.414062 79.054497 32573.021484 81.070473 186089.875 83.085907 36553.464844 88.039787 903715.0625 88.044403 12677.208008 91.054497 25206.386719 92.548767 31318.664062 92.555153 22521.882812 93.07029 90569.03125 95.085922 225045.796875 97.101532 15363.572266 105.070213 65345.390625 107.085762 144218.078125 109.101387 146877.578125 111.117363 9124.913086 119.085548 65064.59375 120.080933 29992.177734 121.101143 172766.265625 123.116852 78959.8125 133.100876 86810.664062 135.116562 188247.921875 137.132523 40063.117188 140.010468 10293.130859 144.152283 8782.47168 145.101028 15482.519531 147.116867 86399.515625 149.132248 277516.6875 151.147629 12768.679688 159.116241 22647.177734 161.132309 145960.890625 163.147858 149569.390625 163.701752 8408.397461 173.13176 10976.599609 175.147781 247949.875 177.163452 57238.398438 186.015915 597744.6875 189.163452 192879.28125 200.289001 8780.960938 201.163376 17204.966797 203.179062 119227.625 210.127197 43354.335938 215.17926 39055.476562 217.194748 17776.765625 229.193863 40667.539062 243.209961 9055.523438 259.241547 30521.146484 285.256744 310301.15625 372.288513 121010.398438 390.299408 924945.5 470.265686 204793.625 485.730469 9204.463867 488.275757 651422.0625 488.381104 12219.757812 END IONS BEGIN IONS TITLE=CCMSLIB00017426732 PEPMASS=488.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42NO7P/c1-14(25-21(22(27)28)13-32-33(29,30)31)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)(H2,29,30,31)/t14?,15?,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=UIGKGBOQMPEVGH-YLBKSXEHSA-N PUBMED=progesterone_b3.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426732 SCANS=235 52.958858 5717.126465 54.252762 28482.535156 55.055038 12312.944336 56.732121 5570.478027 60.045078 15617.313477 67.054871 32346.123047 69.070267 9395.121094 70.029259 12897.367188 76.127968 5207.403809 79.054764 22205.748047 81.066063 9798.365234 81.070427 119858.242188 83.08593 29802.306641 88.039757 694688.75 88.044296 11762.975586 91.054604 21181.070312 92.550789 35605.089844 93.070297 63001.019531 95.080307 10599.480469 95.085876 132469.21875 95.091507 10994.5 97.101593 17163.25 104.835793 5567.095703 105.069847 41843.722656 106.050262 51866.117188 107.085709 98155.648438 109.101387 102897.546875 117.393356 6651.309082 117.401787 6218.274902 119.085609 41071.675781 120.080994 6884.663574 121.101189 118573.59375 123.116959 57016.773438 123.474663 5585.214844 133.1008 58998.480469 135.116623 136719.859375 135.126282 10329.182617 137.13237 26499.992188 140.010452 6784.493164 146.391388 5669.32373 147.116272 64464.003906 149.132248 190012.90625 151.148346 7533.882812 159.115677 7485.914551 161.132095 84419.351562 163.147797 98489.148438 165.163742 6570.018066 173.132187 10252.998047 175.147766 170644.390625 177.163422 43839.28125 186.015839 460370.125 187.147797 6526.584961 189.163452 129132.8125 191.179916 9051.094727 196.112228 12429.077148 197.114868 9568.822266 201.163208 11920.351562 203.179184 97254.0625 215.179337 22206.835938 217.194702 14491.050781 229.195038 26412.515625 243.210907 9738.192383 259.24173 23070.416016 285.256683 213836.96875 372.289307 13470.240234 386.681793 5959.306641 390.299133 617302.125 408.310181 196743.203125 409.313721 19616.738281 470.270233 14272.591797 488.27594 564175.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426733 PEPMASS=476.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45N3O4/c1-16(31)20-8-9-21-19-7-6-17-15-18(30-23(24(32)33)5-4-14-29-25(28)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,30H,4-15H2,1-3H3,(H,32,33)(H3,28,29,34)/t17?,18?,19-,20+,21-,22-,23-,26-,27+/m0/s1 INCHIAUX=LDRJBXAPJYWIAV-DAYRYEKLSA-N PUBMED=progesterone_b3.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426733 SCANS=236 52.40641 4496.153809 52.927132 8100.80127 56.08054 4072.358643 62.8545 4000.817627 70.065659 11478.539062 75.414833 4114.016113 81.070381 8186.227539 82.361748 4780.871582 83.350281 4819.493164 92.548409 12117.211914 92.554367 14072.575195 95.085678 9719.199219 105.070236 9878.762695 107.085953 5690.833008 109.101219 8207.732422 113.071121 29089.916016 114.055359 5056.51709 115.086617 6584.728516 119.085587 7563.929688 121.10112 9531.539062 133.100708 13847.71875 144.652466 5080.041016 147.116898 17169.263672 159.07605 98439.453125 159.116882 16015.847656 163.148285 5753.450195 173.132492 13975.118164 174.891541 5547.547363 175.148026 8526.754883 176.102386 37067.347656 187.14801 5743.786133 242.382523 5645.706055 283.241577 31319.849609 405.437408 5402.200195 459.318573 13847.271484 476.346161 95462.679688 END IONS BEGIN IONS TITLE=CCMSLIB00017426734 PEPMASS=527.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H46N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,22-,23+,24-,25-,26?,29-,30+/m0/s1 INCHIAUX=BMLFRHXJBSDAFA-YCSNGCKHSA-N PUBMED=progesterone_b3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426734 SCANS=237 58.750408 4204.53125 71.359482 5012.165039 79.054688 8247.130859 80.657784 5835.053711 81.066063 8097.160156 81.070427 88636.851562 92.013123 5448.830566 92.551842 24123.550781 93.070473 13145.754883 95.085747 13522.619141 104.660538 5329.146484 105.070107 16823.744141 107.085609 14891.266602 109.101067 6109.550293 110.071426 129846.53125 110.90831 5704.063477 119.085442 11766.817383 121.10128 13029.3125 122.071152 20563.964844 129.903885 5512.26123 131.085281 12981.020508 133.101181 11007.317383 135.116821 7802.591797 138.066116 9509.416016 145.100998 7581.070312 147.116638 23843.060547 149.132294 13404.270508 152.081375 12685.731445 156.076584 70943.320312 159.116318 17644.201172 161.132233 13645.52832 164.081696 26742.935547 173.132278 16569.759766 175.148193 6795.032715 180.076492 22431.253906 181.107925 22895.671875 187.147919 21520.933594 198.087097 18598.003906 201.163254 13836.874023 203.178665 8491.640625 204.277893 5767.863281 208.111313 14341.120117 209.103897 12572.702148 210.0867 82049.632812 226.121735 11515.87207 227.113144 191782.75 283.241058 120196.015625 302.169373 17697.277344 509.34491 15263.867188 527.358276 10094.814453 END IONS BEGIN IONS TITLE=CCMSLIB00017426735 PEPMASS=527.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H46N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,22-26,32H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,22-,23+,24-,25-,26?,29-,30+/m0/s1 INCHIAUX=BMLFRHXJBSDAFA-YCSNGCKHSA-N PUBMED=progesterone_b3.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426735 SCANS=238 50.116779 4313.515137 52.757931 4330.066406 54.196098 4529.937012 58.595058 8205.395508 64.085068 4507.283691 81.070183 8410.525391 84.15387 5745.117188 92.549942 17507.140625 95.085907 9074.508789 98.612106 5525.365723 105.070084 10548.118164 110.071411 115618.742188 110.078537 8531.181641 119.085876 7548.898438 122.071037 9620.540039 123.116524 7350.064453 131.085327 10955.246094 131.402161 5251.488281 133.101105 18244.744141 136.923706 6244.833496 145.101715 8016.083984 146.78067 4945.844727 147.116623 15128.8125 149.132401 9420.323242 151.111404 5879.250488 152.081818 23758.638672 156.07634 64893.332031 159.116806 18000.375 161.132233 11695.334961 163.148651 5823.969727 164.08168 20473.050781 173.132355 13011.333984 180.076508 12038.974609 181.108139 10897.679688 187.147385 11433.580078 198.0867 66593.335938 199.148087 6870.188965 210.087311 45642.566406 213.163239 6459.76416 227.113434 48171.472656 227.179764 11692.157227 251.684647 5513.766602 283.212433 6817.088379 283.241821 31486.251953 390.2995 39836.691406 476.147308 5663.222656 527.278503 13118.84375 527.358337 190690.40625 527.423889 4292.60498 END IONS BEGIN IONS TITLE=CCMSLIB00017426736 PEPMASS=489.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H48N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20,22-26,30H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,22-,23+,24-,25-,26-,28-,29+/m0/s1 INCHIAUX=IXDKTIYIWQTFTO-GMXAFZCOSA-N PUBMED=progesterone_b3.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426736 SCANS=239 53.64222 3497.846436 55.44323 4103.466309 64.995583 4435.308594 67.054901 6308.802734 71.063507 4773.898926 80.867241 5403.474609 81.070412 46987.597656 84.081017 14939.757812 88.039787 27647.761719 91.054817 6298.210449 92.551903 24020.580078 93.069901 7285.609375 95.085701 14530.476562 99.986816 6209.760254 105.069946 5205.443359 107.085533 13003.40625 108.255432 5334.866211 108.521797 5416.521484 109.101646 7145.137695 109.617996 5055.821777 112.983337 6016.081055 119.085136 6405.00293 121.101311 13599.043945 129.102036 13463.373047 130.085907 6295.137695 133.101257 11377.71582 135.115707 7359.916016 137.129303 6249.15332 145.10083 7252.492188 147.116058 15409.729492 161.130768 7835.631348 173.132309 6921.052734 175.147614 10351.005859 186.016083 28213.201172 189.123032 64897.011719 189.162125 5191.109375 201.164459 7193.387695 222.463516 5655.257812 255.054031 5220.507812 283.241028 74924.539062 286.260437 9704.271484 301.251343 8404.165039 391.303131 9646.288086 489.28244 12388.121094 489.369415 33311.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017426737 PEPMASS=489.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C29H48N2O4/c1-18(30-16-6-5-7-26(27(34)35)31-19(2)32)23-10-11-24-22-9-8-20-17-21(33)12-14-28(20,3)25(22)13-15-29(23,24)4/h18,20,22-26,30H,5-17H2,1-4H3,(H,31,32)(H,34,35)/t18?,20?,22-,23+,24-,25-,26-,28-,29+/m0/s1 INCHIAUX=IXDKTIYIWQTFTO-GMXAFZCOSA-N PUBMED=progesterone_b3.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426737 SCANS=240 79.054497 5788.710449 81.070473 79103.15625 84.081169 19983.828125 85.48938 4773.410156 87.87368 5883.666992 88.039749 72229.046875 89.043091 11003.775391 92.549553 24492.896484 93.070129 13770.455078 95.085831 22871.869141 97.101044 5726.961426 105.06987 10246.981445 107.086067 11536.348633 107.126137 5135.979492 109.10141 17684.429688 119.08548 12147.688477 121.101357 14793.072266 123.116226 6615.817871 129.102356 28384.097656 130.086227 6239.315918 131.085052 6687.567383 133.100677 15495.333008 135.116623 24613.615234 136.119858 6982.119629 145.100708 7535.63623 147.115768 21301.380859 149.132141 20546.404297 150.135757 6020.655273 153.101456 6022.260254 159.115891 14142.942383 161.131973 15196.892578 163.14827 12359.479492 169.253906 5439.189453 171.114243 6867.195801 173.132263 19401.666016 175.147903 20702.976562 176.151825 7024.040527 185.132507 6630.575684 186.015854 80452.414062 187.018585 8551.516602 187.147675 22254.681641 189.122925 160435.09375 189.163254 21015.712891 201.162308 8604.713867 203.178757 10493.024414 204.182068 6458.012695 215.178864 7530.168945 217.195221 6866.205566 227.178101 11000.675781 283.241211 216756.515625 286.259369 25551.310547 301.251129 16488.011719 334.030792 6782.909668 391.302551 71273.726562 471.35495 9157.8125 485.953461 5448.529297 489.171906 7623.974609 489.278168 126850.179688 489.366669 30151.505859 638.508179 5539.90625 804.921387 6640.380859 934.261169 6894.975098 END IONS BEGIN IONS TITLE=CCMSLIB00017426738 PEPMASS=452.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=phentermine_Pregnanolone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO/c1-21(32-29(2,3)20-22-9-7-6-8-10-22)26-13-14-27-25-12-11-23-19-24(33)15-17-30(23,4)28(25)16-18-31(26,27)5/h6-10,21,23-28,32-33H,11-20H2,1-5H3/t21?,23?,24-,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=WBVLIPNMZCCLQA-XLJLFNNESA-N PUBMED=progesterone_b3.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426738 SCANS=241 50.265171 21443.875 57.398609 4297.664551 67.054626 6720.080566 69.070427 8378.25 79.054893 8376.19043 81.070312 20332.515625 86.204552 4551.486328 91.05439 9787.320312 92.551163 35534.617188 93.070236 14453.928711 95.085732 18574.173828 99.978157 4474.886719 105.070122 83716.945312 107.085632 17212.259766 109.101402 20286.984375 116.136841 5585.225098 119.08596 8338.518555 121.03994 7188.874023 121.101196 19895.164062 122.096573 14245.1875 123.116364 11938.245117 131.085892 5784.060547 133.101288 16784.835938 135.116776 20054.037109 147.116241 14173.251953 149.132202 7656.661621 159.116821 7518.188965 161.131973 14774.207031 175.14798 9058.549805 191.178986 5868.416504 193.946579 5315.899414 203.178772 7118.422852 215.179443 7590.476074 237.902481 5348.635254 452.333038 15944.238281 452.387482 434245.1875 452.451965 10827.501953 END IONS BEGIN IONS TITLE=CCMSLIB00017426739 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-18(29)22-10-11-23-21-9-8-19-17-20(28-16-6-4-5-7-25(30)31)12-14-26(19,2)24(21)13-15-27(22,23)3/h19-24,28H,4-17H2,1-3H3,(H,30,31)/t19?,20?,21-,22+,23-,24-,26-,27+/m0/s1 INCHIAUX=LWWSWIBYUNXFDC-FTUTWDKZSA-N PUBMED=progesterone_b3.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426739 SCANS=242 55.076511 4300.154785 59.145618 4260.045898 67.054878 7089.582031 72.775131 4817.796387 79.054604 12276.302734 81.066643 4869.791992 81.070473 48107.605469 92.550591 27186.607422 93.070183 12262.963867 95.085808 20747.015625 97.101631 5770.732422 105.070038 17054.859375 107.085533 19651.322266 109.101273 19703.541016 111.467613 4637.806641 119.085953 8932.474609 120.080658 13996.235352 121.101189 11666.895508 123.117073 7200.054688 132.10144 14060.416016 133.101105 13605.607422 135.11647 21440.119141 137.13298 5928.163574 145.100006 5627.131836 147.116913 23357.615234 148.060547 7563.827148 148.07579 8312.831055 149.079163 5328.769531 149.13205 10094.454102 159.116409 6951.690918 161.132004 13275.621094 163.148285 5551.505371 173.132629 8709.868164 175.147446 12277.188477 187.148132 13772.291992 189.163666 9495.824219 201.163879 11101.333008 203.178482 7011.496094 215.178436 8226.006836 240.447891 5772.438477 283.241455 81619.96875 285.256256 12656.003906 432.34433 59992.035156 END IONS BEGIN IONS TITLE=CCMSLIB00017426740 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-18(29)22-10-11-23-21-9-8-19-17-20(28-16-6-4-5-7-25(30)31)12-14-26(19,2)24(21)13-15-27(22,23)3/h19-24,28H,4-17H2,1-3H3,(H,30,31)/t19?,20?,21-,22+,23-,24-,26-,27+/m0/s1 INCHIAUX=LWWSWIBYUNXFDC-FTUTWDKZSA-N PUBMED=progesterone_b3.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426740 SCANS=243 55.73439 4283.90332 64.074669 4170.86377 67.054916 4770.818359 76.897652 4781.836914 78.496384 4600.980957 79.055008 7771.263672 79.059929 4079.316162 81.070221 16848.107422 86.097031 14342.645508 87.100342 5146.934082 92.55249 24906.597656 93.070053 10866.473633 94.270233 5223.217773 95.085777 20577.113281 105.070023 21246.103516 107.085747 15325.402344 109.101471 9274.388672 114.091339 23184.033203 119.085564 13998.564453 121.101486 14848.359375 131.085388 14521.310547 132.101746 57872.183594 133.100708 27313.253906 135.116531 7916.015625 143.085297 6719.10498 145.100708 19790.433594 147.116791 29851.933594 149.131729 9166.81543 157.101608 11781.665039 159.116638 35202.964844 161.132812 14158.314453 163.147705 7834.165039 173.131989 25484.773438 175.148621 11236.467773 175.858307 5683.973633 185.133102 7018.411133 187.148331 17666.808594 189.162933 7232.428223 199.14856 8905.726562 201.163803 5868.945801 213.163712 14576.366211 215.180893 9483.59668 227.179642 26194.130859 283.241241 60381.804688 415.374664 7471.943848 432.346832 286141.09375 432.400787 24046.806641 453.597412 5469.649902 END IONS BEGIN IONS TITLE=CCMSLIB00017426741 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=MPQBZHAZRDNIRS-MIUGQNNFSA-N PUBMED=progesterone_b3.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426741 SCANS=244 81.070396 48469.199219 89.137733 6013.123047 92.550919 31166.480469 95.060509 7727.997559 95.085777 15978.924805 97.07666 6730.30957 97.800613 4896.935059 102.25853 5284.414551 105.069977 8986.951172 107.085648 6934.836426 109.076233 53249.09375 109.101067 10108.161133 110.071243 21029.201172 121.100983 7088.395996 126.102226 22986.869141 133.100616 9418.107422 135.116486 9758.462891 140.467087 5550.852539 145.100296 7585.699219 147.11676 13703.553711 150.102982 9111.871094 152.08139 16085.131836 153.065521 13092.754883 156.076309 13771.30957 161.132126 12939.106445 163.147736 8623.170898 168.11293 8300.949219 170.091827 62988.667969 173.131912 12297.492188 175.147476 11891.550781 179.12738 6704.200195 180.112396 10924.124023 183.268661 5697.875 187.14769 17295.017578 189.163879 9241.362305 197.138779 20412.197266 198.08699 12987.026367 201.164139 8392.823242 212.102356 76304.46875 224.1017 31176.521484 241.103561 11961.072266 241.128769 460859.4375 258.966431 5708.467285 283.241974 85594.335938 294.496338 7018.803223 301.25293 7393.71582 369.844604 6982.654297 404.315613 11330.030273 523.363831 8585.380859 541.372009 325477.21875 719.149475 6611.414551 877.879089 7970.60791 END IONS BEGIN IONS TITLE=CCMSLIB00017426742 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=MPQBZHAZRDNIRS-MIUGQNNFSA-N PUBMED=progesterone_b3.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426742 SCANS=245 75.866379 5518.430176 81.070267 11974.743164 81.849716 4515.851562 88.63678 6054.883789 92.548523 10225.458008 92.55442 13129.330078 95.085411 7037.550781 105.069962 7129.770996 107.085487 5576.489746 109.076027 15918.880859 110.07151 53071.617188 110.496094 4837.071289 115.686737 5910.024902 126.102348 6336.992676 144.82309 6856.221191 145.10083 6847.283691 147.11702 5630.331543 149.131699 7863.138672 152.081543 18192.878906 153.066254 6577.38623 156.07663 23097.666016 160.03891 15953.170898 164.080872 6770.80127 170.092285 16011.933594 180.076721 7490.104004 192.584412 6648.498047 198.085968 28454.302734 210.086594 21986.404297 212.102478 9967.506836 224.102951 8193.863281 227.113419 14690.168945 241.128799 114307.296875 257.732819 6251.628418 283.240997 21891.025391 404.315063 19442.712891 411.02179 6314.374512 455.068909 6107.550293 460.998718 6510.425781 523.363342 33960.851562 541.372009 221527.15625 719.170532 10903.754883 1063.243042 7279.033203 END IONS BEGIN IONS TITLE=CCMSLIB00017426743 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=MPQBZHAZRDNIRS-MIUGQNNFSA-N PUBMED=progesterone_b3.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426743 SCANS=246 53.10825 4387.188965 56.19096 4226.503906 59.087971 4306.404297 59.905819 5388.239258 66.862251 4870.205078 81.070297 12240.136719 91.766037 5384.63623 92.549721 17718.892578 95.085632 8209.443359 102.079369 5972.587402 105.070198 12450.549805 107.08567 8949.05957 109.076263 35281.0625 111.1036 6511.63916 119.085197 6465.232422 126.102791 9128.421875 133.09137 5530.518066 133.101288 9130.331055 145.100586 5588.504395 147.116486 10038.066406 159.117203 10299.648438 168.113083 9103.273438 170.092529 32814.777344 173.132187 9982.796875 175.148041 8406.842773 187.147827 5734.859863 212.102203 33751.28125 224.103058 12246.070312 227.179169 15400.612305 241.128815 139918.703125 271.515076 5735.645508 283.242126 12244.96875 351.303955 7029.184082 378.568604 6678.128418 399.829498 6026.895996 541.373169 115607.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017426744 PEPMASS=541.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H48N4O4/c1-19(36)24-7-8-25-23-6-5-20-15-21(9-12-30(20,2)26(23)10-13-31(24,25)3)33-14-11-28(37)34-27(29(38)39)16-22-17-32-18-35(22)4/h17-18,20-21,23-27,33H,5-16H2,1-4H3,(H,34,37)(H,38,39)/t20?,21?,23-,24+,25-,26-,27-,30-,31+/m0/s1 INCHIAUX=MPQBZHAZRDNIRS-MIUGQNNFSA-N PUBMED=progesterone_b3.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426744 SCANS=247 76.714363 5972.716797 81.070351 12312.0 87.277611 6126.613281 92.549583 25858.662109 110.071487 152898.78125 121.101013 8486.341797 133.100342 8788.567383 135.117035 9953.478516 149.132233 11001.232422 152.081635 56940.878906 156.076538 70628.65625 161.132736 10724.053711 163.130661 5633.325195 163.147736 6649.100586 164.091263 20960.203125 170.092636 9572.198242 180.076172 28068.232422 198.086838 95577.0 210.08757 27428.236328 222.133301 6969.206543 241.128113 26906.162109 272.420837 5811.217285 283.242065 12838.581055 332.293915 8161.394531 404.315308 85193.570312 466.35257 73761.335938 495.792664 6066.06543 541.361389 269492.71875 541.435303 32314.439453 570.879578 7100.89209 646.687378 7591.808594 961.492981 6501.687012 END IONS BEGIN IONS TITLE=CCMSLIB00017426745 PEPMASS=438.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(31)24-11-12-25-23-10-9-21-17-22(30-18-27(32)20-7-5-4-6-8-20)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,21-27,30,32H,9-18H2,1-3H3/t21?,22?,23-,24+,25-,26-,27?,28-,29+/m0/s1 INCHIAUX=ZEOJOGDRAYTBAW-SGLGGEIRSA-N PUBMED=progesterone_b3.mzML:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426745 SCANS=248 64.805923 11625.748047 67.054878 63916.0 67.454048 10039.921875 69.070633 67868.546875 79.054871 85845.15625 81.070419 259697.234375 83.086227 59495.371094 85.933258 12058.962891 89.02652 11670.995117 91.054626 74609.945312 92.551224 66004.53125 93.070229 192022.296875 94.180061 10815.703125 95.049362 11545.441406 95.085876 303439.25 97.101486 44956.0 105.070107 1190444.875 105.075783 10334.917969 107.078362 13500.486328 107.085678 373839.875 109.101311 305222.8125 109.2164 12093.771484 109.591042 25734.208984 111.080933 13632.426758 117.069656 18767.644531 119.085571 151921.296875 120.080757 80234.390625 121.039589 183992.84375 121.093193 23361.119141 121.101189 307965.5625 122.09642 303085.09375 123.11676 177902.796875 131.085449 64552.644531 133.100998 237632.046875 135.116684 383038.53125 137.057938 20468.662109 137.132233 80421.742188 138.065903 277559.0625 145.10112 94890.757812 147.105316 24878.324219 147.116516 305829.15625 149.132065 226462.1875 151.111572 21459.701172 151.148178 18507.296875 159.116547 115430.28125 161.132141 229184.703125 163.147644 101470.96875 173.132065 86548.875 175.147675 102228.226562 177.164047 58679.566406 179.040253 13543.49707 187.147644 92264.4375 189.163254 121713.453125 191.178879 81157.960938 194.286896 12792.526367 199.148087 17032.623047 201.163269 96335.851562 203.179642 95200.6875 205.194931 51535.171875 209.715073 11817.726562 215.179382 90756.210938 217.195282 66527.03125 227.17926 21552.443359 229.19574 40888.253906 243.210159 33624.792969 257.226105 24483.617188 283.241272 184332.71875 299.272064 106166.625 301.252228 20178.660156 438.315002 567671.0625 438.371521 10722850.0 438.497375 67760.070312 610.386902 15175.732422 719.262939 16315.657227 END IONS BEGIN IONS TITLE=CCMSLIB00017426746 PEPMASS=438.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H43NO2/c1-19(31)24-11-12-25-23-10-9-21-17-22(30-18-27(32)20-7-5-4-6-8-20)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,21-27,30,32H,9-18H2,1-3H3/t21?,22?,23-,24+,25-,26-,27?,28-,29+/m0/s1 INCHIAUX=ZEOJOGDRAYTBAW-SGLGGEIRSA-N PUBMED=progesterone_b3.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426746 SCANS=249 50.280891 6423.478027 67.054863 14145.510742 69.070389 17377.289062 71.589127 6683.395508 77.03952 6630.227051 79.054649 21895.0625 81.070412 51304.339844 83.497421 8461.134766 91.054642 32598.095703 92.550583 42396.023438 93.070129 55236.359375 95.085983 71881.554688 97.101547 6713.182129 103.054428 25226.257812 105.070213 74290.695312 107.085678 82984.601562 109.101257 45531.84375 117.070137 21768.097656 119.085701 79650.0 120.080803 583272.1875 121.101273 75958.742188 123.116821 22991.697266 129.070007 9572.640625 131.085342 66711.703125 133.101105 123299.554688 135.116348 44786.292969 137.095901 12923.036133 137.132431 10299.529297 138.091339 78886.304688 143.085403 24198.445312 144.092834 9272.59082 145.101105 78981.007812 147.116531 137809.34375 148.111572 8316.521484 149.095825 11282.166016 149.132126 64144.664062 151.111954 17237.095703 157.100998 27943.265625 159.116394 139254.203125 161.132019 78590.140625 163.147568 49364.136719 171.116516 23954.248047 172.12413 7830.096191 173.132202 128563.289062 175.14801 46051.921875 176.255173 7672.347168 177.162582 10341.058594 182.681274 7560.110352 185.13237 36469.273438 186.140335 7996.467773 187.147491 70646.835938 189.163223 22407.365234 199.147202 44508.613281 200.155624 28243.966797 201.162857 41100.96875 203.17923 25655.1875 213.163208 67589.210938 215.179062 25502.582031 227.178589 83291.304688 257.226868 8546.710938 283.209198 9316.297852 283.241302 258595.109375 301.252106 9785.18457 420.325104 74025.03125 438.335632 1038007.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017426747 PEPMASS=436.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO/c1-20(18-22-8-6-5-7-9-22)31-24-14-16-29(3)23(19-24)10-11-25-27-13-12-26(21(2)32)30(27,4)17-15-28(25)29/h5-9,20,23-28,31H,10-19H2,1-4H3/t20?,23?,24?,25-,26+,27-,28-,29-,30+/m0/s1 INCHIAUX=XISVRQZKVYCJBF-JUTAGZEUSA-N PUBMED=progesterone_b3.mzML:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426747 SCANS=250 63.47686 4321.278809 67.054787 15053.958984 69.070389 15751.697266 76.040787 6308.196289 79.054588 21828.087891 81.070488 52212.625 83.086143 8680.942383 83.47023 5234.290039 89.464317 5729.09668 91.054543 24302.867188 92.549988 28906.568359 93.070358 34777.148438 95.085907 72706.117188 97.101624 12415.989258 99.092003 5099.413574 105.070152 367195.28125 105.07576 4662.299316 107.085716 60329.09375 108.868271 5784.564453 109.087486 15190.264648 109.101341 36809.320312 117.069794 18785.167969 119.085648 41142.378906 120.080566 5469.291016 121.101059 57452.652344 122.096474 85867.148438 123.080437 6875.101074 123.117088 34203.398438 131.085342 53149.488281 133.101074 76363.125 135.116547 53731.871094 137.132294 10510.910156 143.085464 18530.335938 145.101105 57344.058594 147.116577 118694.976562 149.095886 12072.398438 149.132416 13343.701172 157.100494 28841.173828 159.116562 87432.046875 161.132202 48945.972656 163.14769 12012.450195 171.11673 16162.806641 173.132263 60461.644531 175.147308 15108.785156 177.163239 13737.818359 185.132462 24737.53125 187.147842 47109.644531 189.163589 15065.855469 199.147873 43749.339844 200.15509 14553.642578 201.163666 19686.826172 213.163666 57455.171875 215.178864 22552.234375 227.177795 33219.390625 241.194122 15211.633789 255.209595 9448.271484 297.256927 55356.488281 436.231842 20544.210938 436.260986 9088.285156 436.356476 2888984.25 436.479919 21289.289062 570.285156 5866.220703 719.177612 11347.381836 811.89093 8376.44043 END IONS BEGIN IONS TITLE=CCMSLIB00017426748 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-19,21-24,28H,4-17H2,1-3H3,(H,30,31)/t18?,19?,21-,22+,23-,24-,26-,27+/m0/s1 INCHIAUX=PKYPYQYSAIOGHR-UTBXDBHOSA-N PUBMED=progesterone_b3.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426748 SCANS=251 55.076511 4300.154785 59.145618 4260.045898 67.054878 7089.582031 72.775131 4817.796387 79.054604 12276.302734 81.066643 4869.791992 81.070473 48107.605469 92.550591 27186.607422 93.070183 12262.963867 95.085808 20747.015625 97.101631 5770.732422 105.070038 17054.859375 107.085533 19651.322266 109.101273 19703.541016 111.467613 4637.806641 119.085953 8932.474609 120.080658 13996.235352 121.101189 11666.895508 123.117073 7200.054688 132.10144 14060.416016 133.101105 13605.607422 135.11647 21440.119141 137.13298 5928.163574 145.100006 5627.131836 147.116913 23357.615234 148.060547 7563.827148 148.07579 8312.831055 149.079163 5328.769531 149.13205 10094.454102 159.116409 6951.690918 161.132004 13275.621094 163.148285 5551.505371 173.132629 8709.868164 175.147446 12277.188477 187.148132 13772.291992 189.163666 9495.824219 201.163879 11101.333008 203.178482 7011.496094 215.178436 8226.006836 240.447891 5772.438477 283.241455 81619.96875 285.256256 12656.003906 432.34433 59992.035156 END IONS BEGIN IONS TITLE=CCMSLIB00017426749 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-18(28-16-6-4-5-7-25(30)31)22-10-11-23-21-9-8-19-17-20(29)12-14-26(19,2)24(21)13-15-27(22,23)3/h18-19,21-24,28H,4-17H2,1-3H3,(H,30,31)/t18?,19?,21-,22+,23-,24-,26-,27+/m0/s1 INCHIAUX=PKYPYQYSAIOGHR-UTBXDBHOSA-N PUBMED=progesterone_b3.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426749 SCANS=252 55.73439 4283.90332 64.074669 4170.86377 67.054916 4770.818359 76.897652 4781.836914 78.496384 4600.980957 79.055008 7771.263672 79.059929 4079.316162 81.070221 16848.107422 86.097031 14342.645508 87.100342 5146.934082 92.55249 24906.597656 93.070053 10866.473633 94.270233 5223.217773 95.085777 20577.113281 105.070023 21246.103516 107.085747 15325.402344 109.101471 9274.388672 114.091339 23184.033203 119.085564 13998.564453 121.101486 14848.359375 131.085388 14521.310547 132.101746 57872.183594 133.100708 27313.253906 135.116531 7916.015625 143.085297 6719.10498 145.100708 19790.433594 147.116791 29851.933594 149.131729 9166.81543 157.101608 11781.665039 159.116638 35202.964844 161.132812 14158.314453 163.147705 7834.165039 173.131989 25484.773438 175.148621 11236.467773 175.858307 5683.973633 185.133102 7018.411133 187.148331 17666.808594 189.162933 7232.428223 199.14856 8905.726562 201.163803 5868.945801 213.163712 14576.366211 215.180893 9483.59668 227.179642 26194.130859 283.241241 60381.804688 415.374664 7471.943848 432.346832 286141.09375 432.400787 24046.806641 453.597412 5469.649902 END IONS BEGIN IONS TITLE=CCMSLIB00017426750 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H41NO5/c1-15(27-23(24(30)31)14-32-16(2)28)20-7-8-21-19-6-5-17-13-18(29)9-11-25(17,3)22(19)10-12-26(20,21)4/h15,17,19-23,27H,5-14H2,1-4H3,(H,30,31)/t15?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=RRBQPYVULMBTGZ-NSIGIVSKSA-N PUBMED=progesterone_b3.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426750 SCANS=253 67.054871 13994.420898 68.687012 4887.535645 72.045097 13861.826172 79.054329 5728.509766 81.070473 39142.183594 82.073578 6870.717285 83.086029 15915.598633 86.096977 79529.945312 87.100227 21506.814453 92.551018 36447.65625 93.070297 28485.896484 94.073578 6229.500977 95.085869 57650.128906 96.089127 17010.396484 105.070236 18994.703125 107.085823 36084.367188 108.089363 10190.871094 108.792061 5542.840332 109.101227 33379.023438 110.104492 12652.466797 112.097397 15099.508789 119.085564 25953.263672 121.101196 52058.253906 122.1045 16161.647461 123.116524 15149.967773 124.120911 6647.762207 128.106842 186585.390625 129.110458 61063.980469 131.085571 8783.508789 133.100708 29793.501953 135.116745 42296.035156 136.120056 17129.791016 137.131989 6628.226074 141.296509 6370.666992 145.100983 16563.490234 145.133316 330657.375 146.13707 106451.648438 147.116394 38271.007812 148.06044 13080.651367 148.120132 9003.628906 149.132217 43740.726562 150.135773 25350.568359 159.11676 27769.103516 161.131882 38193.253906 162.135559 13904.358398 163.147552 28218.242188 164.151733 12376.922852 173.131897 27328.820312 175.147629 50876.019531 176.151169 26567.667969 177.164032 11323.039062 178.167068 6683.762207 185.132416 9837.15625 187.147675 15099.282227 189.163712 14854.998047 190.167648 17435.349609 201.163635 13667.079102 203.180252 17632.335938 213.162872 12564.412109 213.956985 7721.67334 216.183075 7774.459961 229.195007 6402.227051 230.197586 6830.912598 278.772675 5877.323242 283.241577 85209.046875 286.261292 15073.706055 434.67337 5853.595703 448.233978 8455.310547 448.264709 9356.682617 448.29715 49612.496094 448.39679 2876672.75 464.265686 6507.838379 END IONS BEGIN IONS TITLE=CCMSLIB00017426751 PEPMASS=500.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42NO7P/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(23(28)29)15(2)33-34(30,31)32)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t15-,16?,17?,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=KYHSGZBCIAARJE-NUKMBYQPSA-N PUBMED=progesterone_b3.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426751 SCANS=254 52.678051 4392.129883 54.198631 4952.344238 55.1782 4165.158691 55.801449 5135.400391 56.050171 25603.279297 68.925087 5498.290527 69.165604 4948.977051 79.054657 11754.261719 81.070381 42084.152344 89.723183 5047.463867 91.054604 14770.523438 92.553192 19132.396484 93.070221 34806.550781 95.086021 35302.65625 102.048317 11061.878906 102.055206 337539.1875 102.060547 7129.856445 105.070282 43417.757812 107.085693 39412.449219 109.101639 32807.59375 117.070084 10837.558594 119.085442 38291.875 121.101173 44084.632812 123.116409 11094.366211 126.524193 6745.785645 131.085724 29743.199219 133.101044 60860.851562 134.095627 5977.776367 135.11644 22502.416016 143.085709 12494.714844 145.101181 30862.955078 147.116379 65414.105469 149.132172 35818.289062 151.11171 8897.145508 157.101151 11538.344727 159.116333 71593.8125 161.131851 41632.324219 163.147858 27022.257812 171.116531 10156.191406 173.132172 57474.910156 174.21077 5779.899902 175.147552 25437.417969 177.163666 8089.317871 185.132111 11414.855469 187.148376 37660.1875 189.161926 10346.21875 199.147583 19666.279297 200.015518 4513.772949 200.031387 189026.109375 200.155487 9776.780273 201.163513 22439.433594 203.179077 9399.892578 213.16272 27649.771484 214.834579 6080.018066 215.178665 13228.548828 218.170776 5736.037598 227.179153 38602.683594 239.434052 6078.382324 283.240997 178528.125 301.249725 7227.650391 402.299255 193000.125 402.348236 4246.657227 500.276245 89656.296875 500.381165 7212.449219 END IONS BEGIN IONS TITLE=CCMSLIB00017426752 PEPMASS=500.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42NO7P/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(23(28)29)15(2)33-34(30,31)32)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t15-,16?,17?,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=KYHSGZBCIAARJE-NUKMBYQPSA-N PUBMED=progesterone_b3.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426752 SCANS=255 70.680107 4575.436523 72.968109 4586.882324 81.070251 17314.728516 82.216087 4707.845703 86.929092 6216.691406 88.039757 33630.277344 91.054688 7727.077637 92.553299 21706.5 93.070251 7973.594727 95.085709 19161.808594 102.055313 40818.589844 105.070007 16857.205078 107.085693 15077.902344 109.101517 8442.576172 121.076462 4567.888184 121.101509 9028.041992 121.415817 5359.362305 123.116753 6253.492676 131.085327 13395.826172 133.101059 22962.623047 135.116684 8388.319336 138.063034 5584.420898 145.101105 13165.202148 147.116577 19210.75 149.132248 16891.53125 151.07515 15018.638672 159.116684 21064.59375 161.132263 18289.242188 163.147919 7501.18457 173.132095 18524.185547 175.147476 15367.198242 180.101044 7643.086426 180.814774 5281.863281 185.133194 7651.865234 186.015976 51891.4375 187.147507 21314.271484 189.163712 6689.132812 200.031906 24226.296875 201.163101 9361.850586 203.180115 7320.559082 213.163528 17041.816406 226.046997 8798.27832 227.177872 6738.259277 238.426315 5495.54248 276.208282 6792.871094 277.209229 10118.832031 281.851959 5703.074219 283.241455 69310.046875 293.025238 5900.753906 297.256409 12852.5625 344.701965 6784.682129 370.607635 5637.557129 402.299622 133632.5625 482.264496 23616.886719 482.359772 30285.96875 500.275818 94753.953125 500.344177 12296.291016 500.377228 9881.87793 END IONS BEGIN IONS TITLE=CCMSLIB00017426753 PEPMASS=440.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21-27,30-32H,9-18H2,1-3H3/t19?,21?,22-,23+,24-,25+,26+,27?,28+,29-/m1/s1 INCHIAUX=MIHSVMVQIKNTMS-YSKSWFTLSA-N PUBMED=progesterone_b3.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426753 SCANS=256 55.147541 6085.756836 58.68932 6958.700195 67.054863 29760.771484 69.070381 12025.235352 79.054802 28567.611328 81.070389 101111.476562 83.085953 28749.314453 91.054352 16990.941406 92.550537 39451.566406 93.070381 77900.460938 95.085899 138370.953125 97.101433 8885.628906 101.704643 6458.330566 103.054466 37078.792969 105.070107 41557.605469 107.085709 95229.375 109.101357 75979.945312 119.085541 47979.867188 120.080841 905110.0 120.087677 15460.092773 121.0401 11852.925781 121.064667 16590.650391 121.101288 102459.890625 123.116768 45713.082031 129.732178 7715.810059 133.101074 52453.765625 135.116653 119038.085938 137.131699 10083.18457 138.066025 17058.3125 138.091171 27398.808594 145.100937 12149.314453 147.11676 57997.0625 149.132187 114059.804688 156.004883 6956.014648 159.116318 14936.181641 161.132278 58703.832031 163.148071 74952.023438 173.131912 12636.842773 175.147736 123122.242188 177.164108 38047.898438 184.929535 7683.075684 189.163788 77855.875 191.17894 7939.388184 201.162659 13895.734375 203.179749 35863.703125 215.178894 15731.838867 229.194763 19064.958984 285.256927 66594.4375 330.828735 7756.11084 347.568665 8590.499023 395.740784 8893.996094 422.340759 471912.59375 440.351624 1312219.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426754 PEPMASS=440.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H45NO2/c1-19(30-18-27(32)20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-17-22(31)13-15-28(21,2)26(23)14-16-29(24,25)3/h4-8,19,21-27,30-32H,9-18H2,1-3H3/t19?,21?,22-,23+,24-,25+,26+,27?,28+,29-/m1/s1 INCHIAUX=MIHSVMVQIKNTMS-YSKSWFTLSA-N PUBMED=progesterone_b3.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426754 SCANS=257 55.055012 249758.84375 57.43779 77564.375 67.054832 450371.46875 69.070587 200971.28125 79.054771 310447.6875 81.070427 1671620.875 83.086014 539081.75 91.054657 282719.4375 92.547089 162132.640625 92.553467 483935.875 93.070297 1157931.75 95.085922 2107021.0 97.10173 153438.5 103.054527 627975.375 105.070442 597167.8125 107.085823 1334039.25 109.101227 1254527.375 118.065117 96854.226562 119.085564 741350.5 120.080856 16272766.0 121.101158 1445740.25 121.230911 85423.289062 123.116707 860354.4375 133.100983 606516.0 135.11676 1590407.75 137.132324 319299.34375 138.091202 746664.6875 147.116592 944021.4375 149.132385 2323941.25 161.132217 1138084.125 163.147812 1233193.0 173.132996 130049.796875 175.147766 1961925.875 177.16391 535796.6875 187.148911 153444.875 189.16333 1383698.625 197.251236 102849.242188 201.163101 177999.28125 203.17897 739233.1875 215.179367 148053.390625 229.194641 242341.53125 240.083008 97291.554688 259.243561 107070.445312 285.256927 1025994.125 290.95636 102738.492188 318.276428 86716.0625 393.245789 105823.773438 422.340881 7290115.0 440.226227 157155.890625 440.35144 26729236.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426755 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=QXWNFDZOSHEQKH-LPQGNTBISA-N PUBMED=progesterone_b3.mzML:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426755 SCANS=258 52.038349 27809.146484 55.055 5455.709473 56.8731 4668.107422 63.842621 5469.869141 67.054909 11400.845703 69.070442 7466.340332 69.622307 4206.772461 79.054893 9883.579102 80.405037 5660.114258 81.070488 32247.109375 91.054619 31309.007812 92.548973 21057.5625 92.555367 11375.130859 93.070259 43996.152344 95.049271 9145.360352 95.085922 43213.152344 105.069946 50727.722656 107.085747 41567.097656 109.101311 34609.925781 117.070061 13999.741211 119.049217 23104.949219 119.085632 41604.996094 121.101257 43860.125 123.080856 5595.712891 123.116623 15302.775391 131.08551 34791.332031 133.101089 65311.949219 135.116409 28063.167969 136.0522 6388.743652 137.095261 6113.447266 143.085236 11560.982422 145.100861 35470.492188 147.116653 74376.3125 149.096161 5495.383301 149.13205 32043.025391 151.075073 332979.03125 151.087479 10784.923828 152.337311 5442.132812 157.100998 21914.042969 159.116638 84880.109375 161.132339 59911.859375 163.148071 33523.328125 168.10141 75111.65625 171.115875 8648.28125 173.132095 78576.75 175.147507 25803.123047 177.163605 6544.490723 185.132507 24345.849609 187.147583 58294.890625 189.163345 7281.048828 199.147522 25325.498047 200.155289 13411.123047 201.163208 19744.185547 203.179062 14256.769531 213.163651 39180.71875 215.178665 10957.120117 227.178268 34777.238281 257.842743 6495.179688 283.24173 114761.203125 352.591919 6261.312012 407.694855 6669.666016 441.6651 6471.149414 468.34613 556504.4375 468.416199 6490.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017426756 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=QXWNFDZOSHEQKH-LPQGNTBISA-N PUBMED=progesterone_b3.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426756 SCANS=259 55.05497 4928.68457 56.36599 4732.796387 61.809479 4639.631348 67.054871 16417.578125 75.064491 4296.67627 79.054619 17080.117188 80.300919 5035.068848 81.065536 12472.063477 81.070457 392886.53125 81.074593 5442.640625 81.075493 9940.386719 91.054428 25876.507812 92.548119 17413.388672 92.554482 15739.299805 93.070297 52576.074219 95.049637 7216.993652 95.085922 63563.515625 97.101639 10172.862305 105.070183 55337.152344 107.085808 54682.667969 109.101379 44608.820312 117.069977 11790.845703 119.049118 22179.861328 119.08551 45386.109375 120.080833 17491.068359 121.10141 53979.925781 123.11689 20461.789062 131.085449 21777.128906 133.100952 51248.664062 135.116745 49392.304688 141.46991 4967.949219 143.08548 6838.952637 145.101135 43819.53125 147.116531 65445.660156 149.132568 53404.402344 151.075165 294002.28125 151.087708 9151.763672 159.116608 50755.6875 161.132065 63407.605469 163.14772 14692.929688 168.101654 82919.773438 169.118759 6199.634277 173.131912 48526.804688 175.147751 50521.769531 185.131729 7793.22168 187.147919 98387.203125 189.163834 46819.542969 199.148071 17359.556641 201.163651 42416.003906 203.179108 15827.176758 213.163376 20912.728516 215.179138 32568.703125 217.194901 19285.341797 227.179001 37928.640625 241.19429 13950.334961 255.208481 7067.04248 257.225403 17400.154297 283.241455 612337.8125 301.251526 38160.40625 450.334564 9178.800781 468.345215 69319.429688 END IONS BEGIN IONS TITLE=CCMSLIB00017426757 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C30H45NO3/c1-19(32)24-8-9-25-23-7-6-21-18-22(11-14-29(21,2)26(23)12-15-30(24,25)3)31-16-13-20-5-10-27(33)28(17-20)34-4/h5,10,17,21-26,31,33H,6-9,11-16,18H2,1-4H3/t21?,22?,23-,24+,25-,26-,29-,30+/m0/s1 INCHIAUX=QXWNFDZOSHEQKH-LPQGNTBISA-N PUBMED=progesterone_b3.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426757 SCANS=260 75.751534 4974.519531 76.498627 6669.049805 79.054871 9786.473633 81.070427 31844.191406 91.055153 7961.081543 92.549347 23202.685547 93.070297 15586.771484 95.085983 13679.095703 95.206886 4958.655273 95.815018 4785.833984 100.735077 5419.570801 105.070213 54927.148438 107.085968 27293.523438 109.101158 12140.479492 111.117912 4655.912109 117.070229 6673.363281 119.08532 15460.591797 120.081039 36890.605469 121.101357 20133.175781 123.116447 8056.291504 131.085327 18493.316406 132.080688 53322.96875 133.101166 28893.310547 134.096207 35194.347656 135.116638 27178.802734 138.090851 5673.225586 145.100906 18994.875 147.116302 31679.398438 148.624298 5722.814941 149.131668 24599.183594 150.091965 6429.271484 151.075394 56190.332031 154.765015 6128.745605 157.100861 9799.170898 159.116562 29820.46875 161.132263 26882.546875 163.148071 11013.114258 168.101685 11218.114258 171.116608 6821.334473 173.132278 20774.708984 175.149033 9955.836914 185.132828 8982.101562 187.147995 26996.181641 189.164062 8917.708008 199.14827 12823.583984 201.163773 13604.576172 213.163498 13940.056641 215.178894 8610.198242 227.179626 14005.387695 255.209793 8501.104492 283.241272 62233.640625 295.242432 15033.676758 296.324005 5590.737793 313.252686 22449.662109 420.32486 6783.491211 432.325958 20247.650391 450.335358 164732.265625 454.325531 6051.790527 468.346649 522652.03125 514.9328 6315.618652 677.344971 6555.111328 719.19165 7511.908203 845.062439 6232.32959 END IONS BEGIN IONS TITLE=CCMSLIB00017426758 PEPMASS=521.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,23,25-27,29,33-35H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,23-,25+,26-,27-,29-,31-,32+/m0/s1 INCHIAUX=HJIWOGZIGVDDFR-FMRQFZFESA-N PUBMED=progesterone_b3.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426758 SCANS=261 79.054863 11398.339844 81.070663 39946.75 90.317574 7426.036133 91.054749 83573.203125 92.05806 23624.25 92.549377 26278.152344 93.070213 15497.235352 95.04982 9854.400391 95.085953 15470.881836 103.054413 49620.292969 104.049728 35582.453125 104.05719 11351.182617 105.033913 10464.858398 105.053223 15868.304688 105.069939 16209.5 106.06546 49373.789062 107.068237 11801.144531 107.08596 18489.460938 109.101471 16762.423828 117.05748 14423.509766 118.065269 53401.472656 119.068428 11116.705078 119.085587 12665.633789 120.080917 21779.355469 121.065361 14502.848633 121.101044 15314.611328 130.064972 22459.302734 130.31308 16737.386719 131.050247 16991.548828 131.060226 332260.78125 131.085205 9986.053711 132.063934 108680.867188 132.080307 10973.558594 133.075638 35924.601562 133.100937 9743.441406 134.059952 21953.177734 135.116928 21409.679688 145.07608 39713.402344 145.100479 16946.871094 146.0793 15552.298828 147.091125 8565.331055 147.116837 26136.148438 148.075424 119084.273438 149.132401 19792.449219 156.055603 29322.195312 157.07605 24500.166016 158.070755 103935.796875 158.080978 10584.514648 159.076172 32976.878906 159.116837 15942.123047 160.075592 28768.214844 160.086868 22293.240234 161.132751 23611.261719 162.054596 119444.617188 163.148041 22708.634766 170.070938 355750.25 170.085358 15698.763672 171.074783 148559.125 172.086502 66135.640625 173.094025 39442.464844 173.132599 23878.132812 174.101059 16114.244141 175.086502 7704.73291 175.105957 14136.25 175.147964 25904.001953 184.086304 44824.398438 185.090149 15168.301758 186.05397 12059.734375 186.102631 36750.339844 187.106049 12734.177734 187.147995 27223.730469 189.163818 11702.154297 199.148834 7420.745605 201.163483 15236.741211 204.065063 332712.65625 206.096848 16778.798828 207.098755 8029.477539 208.112579 8423.97168 209.115616 11486.442383 217.089035 12689.885742 218.096466 15037.105469 219.100296 11343.22168 221.091156 70970.898438 227.180511 13272.919922 233.107147 13390.078125 234.109741 14108.867188 235.123825 16219.983398 236.125992 10941.549805 238.950974 7541.437012 241.195297 9152.979492 245.106842 21546.009766 246.111267 18114.199219 257.226166 8428.783203 260.118317 24262.134766 261.120911 35014.070312 262.105255 15562.996094 262.133301 325456.34375 263.136597 328551.15625 272.118164 22002.023438 273.121185 33326.636719 274.132477 19567.855469 275.135834 15375.875977 276.149506 21278.185547 277.096161 10020.725586 277.151703 18960.367188 277.332184 7951.799316 278.709717 7297.23877 279.137756 8926.564453 280.143097 14706.77832 283.24115 179351.9375 290.129578 13709.814453 291.13031 11971.290039 292.144318 28256.755859 293.151123 32080.582031 294.158112 16568.017578 295.162201 10039.041992 301.251495 30256.972656 304.333099 7852.460449 318.27655 7864.179199 364.182007 12633.983398 365.185425 23951.662109 374.268097 44244.703125 381.161835 8730.935547 382.190308 94769.90625 383.193939 319675.78125 396.202698 9905.904297 397.209106 19648.230469 399.168427 11017.731445 400.200989 76692.5625 401.204407 282959.40625 467.233582 8317.692383 503.246185 48998.128906 521.099243 37182.347656 521.136597 33038.390625 521.262024 5338805.5 521.334106 397272.71875 522.264404 13455.577148 910.720215 8490.556641 END IONS BEGIN IONS TITLE=CCMSLIB00017426759 PEPMASS=521.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O4/c1-18(34-29(30(37)38)14-19-17-33-28-9-5-21(35)16-24(19)28)25-7-8-26-23-6-4-20-15-22(36)10-12-31(20,2)27(23)11-13-32(25,26)3/h5,9,16-18,20,23,25-27,29,33-35H,4,6-8,10-15H2,1-3H3,(H,37,38)/t18?,20?,23-,25+,26-,27-,29-,31-,32+/m0/s1 INCHIAUX=HJIWOGZIGVDDFR-FMRQFZFESA-N PUBMED=progesterone_b3.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426759 SCANS=262 52.70998 3838.242188 57.070782 9194.416992 57.925911 5594.944824 67.054771 7796.292969 79.054642 5791.773438 81.070396 24677.341797 82.440903 5442.210938 91.054863 11096.28125 92.552017 28998.548828 93.070236 18215.365234 95.085739 20807.955078 105.07016 28091.056641 107.086014 29718.064453 109.10128 19930.664062 117.06971 6226.151367 119.085663 36264.5625 121.101509 27126.041016 131.085327 21078.251953 131.632034 6235.635254 132.358948 6323.859375 133.101013 43626.621094 134.059891 16352.179688 135.117081 10198.517578 145.100647 28818.472656 147.116455 46598.277344 148.075333 30603.443359 149.132172 20627.205078 157.101074 10661.175781 159.116226 44740.140625 160.075241 15290.485352 161.132416 26994.652344 162.054535 71305.773438 163.1474 19814.246094 171.116409 8098.03125 173.132111 39604.128906 175.147919 20983.181641 185.132385 14968.72168 186.054443 10377.866211 187.147385 18869.671875 189.162537 6146.661621 199.148102 12486.624023 200.155472 13529.262695 201.163223 20024.765625 203.179733 11373.118164 204.065125 214049.390625 213.162964 24994.306641 215.179565 14504.152344 221.091553 68828.546875 221.447357 5235.683105 227.178604 27853.925781 228.991226 6174.80957 235.047195 5335.166992 258.996857 5883.940918 283.241211 116261.648438 283.27005 9914.507812 374.210693 6110.171387 489.530334 6254.900879 521.266235 10122.833008 521.336853 104148.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017426760 PEPMASS=500.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=YLWLTBNZMMCABA-LRPLRNELSA-N PUBMED=progesterone_b3.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426760 SCANS=263 52.678051 4392.129883 54.198631 4952.344238 55.1782 4165.158691 55.801449 5135.400391 56.050171 25603.279297 68.925087 5498.290527 69.165604 4948.977051 79.054657 11754.261719 81.070381 42084.152344 89.723183 5047.463867 91.054604 14770.523438 92.553192 19132.396484 93.070221 34806.550781 95.086021 35302.65625 102.048317 11061.878906 102.055206 337539.1875 102.060547 7129.856445 105.070282 43417.757812 107.085693 39412.449219 109.101639 32807.59375 117.070084 10837.558594 119.085442 38291.875 121.101173 44084.632812 123.116409 11094.366211 126.524193 6745.785645 131.085724 29743.199219 133.101044 60860.851562 134.095627 5977.776367 135.11644 22502.416016 143.085709 12494.714844 145.101181 30862.955078 147.116379 65414.105469 149.132172 35818.289062 151.11171 8897.145508 157.101151 11538.344727 159.116333 71593.8125 161.131851 41632.324219 163.147858 27022.257812 171.116531 10156.191406 173.132172 57474.910156 174.21077 5779.899902 175.147552 25437.417969 177.163666 8089.317871 185.132111 11414.855469 187.148376 37660.1875 189.161926 10346.21875 199.147583 19666.279297 200.015518 4513.772949 200.031387 189026.109375 200.155487 9776.780273 201.163513 22439.433594 203.179077 9399.892578 213.16272 27649.771484 214.834579 6080.018066 215.178665 13228.548828 218.170776 5736.037598 227.179153 38602.683594 239.434052 6078.382324 283.240997 178528.125 301.249725 7227.650391 402.299255 193000.125 402.348236 4246.657227 500.276245 89656.296875 500.381165 7212.449219 END IONS BEGIN IONS TITLE=CCMSLIB00017426761 PEPMASS=500.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42NO7P/c1-14(26-22(23(28)29)15(2)33-34(30,31)32)19-7-8-20-18-6-5-16-13-17(27)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26H,5-13H2,1-4H3,(H,28,29)(H2,30,31,32)/t14?,15-,16?,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=YLWLTBNZMMCABA-LRPLRNELSA-N PUBMED=progesterone_b3.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426761 SCANS=264 70.680107 4575.436523 72.968109 4586.882324 81.070251 17314.728516 82.216087 4707.845703 86.929092 6216.691406 88.039757 33630.277344 91.054688 7727.077637 92.553299 21706.5 93.070251 7973.594727 95.085709 19161.808594 102.055313 40818.589844 105.070007 16857.205078 107.085693 15077.902344 109.101517 8442.576172 121.076462 4567.888184 121.101509 9028.041992 121.415817 5359.362305 123.116753 6253.492676 131.085327 13395.826172 133.101059 22962.623047 135.116684 8388.319336 138.063034 5584.420898 145.101105 13165.202148 147.116577 19210.75 149.132248 16891.53125 151.07515 15018.638672 159.116684 21064.59375 161.132263 18289.242188 163.147919 7501.18457 173.132095 18524.185547 175.147476 15367.198242 180.101044 7643.086426 180.814774 5281.863281 185.133194 7651.865234 186.015976 51891.4375 187.147507 21314.271484 189.163712 6689.132812 200.031906 24226.296875 201.163101 9361.850586 203.180115 7320.559082 213.163528 17041.816406 226.046997 8798.27832 227.177872 6738.259277 238.426315 5495.54248 276.208282 6792.871094 277.209229 10118.832031 281.851959 5703.074219 283.241455 69310.046875 293.025238 5900.753906 297.256409 12852.5625 344.701965 6784.682129 370.607635 5637.557129 402.299622 133632.5625 482.264496 23616.886719 482.359772 30285.96875 500.275818 94753.953125 500.344177 12296.291016 500.377228 9881.87793 END IONS BEGIN IONS TITLE=CCMSLIB00017426762 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=YDOWIHSACHKSOG-RPMFUVOZSA-N PUBMED=progesterone_b3.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426762 SCANS=265 53.551842 5157.297852 55.11705 4920.887695 56.39336 4322.143555 57.97831 4682.020996 67.054893 7940.012695 72.045013 6938.158203 74.518013 4827.675781 79.054749 15157.398438 80.112999 4830.209473 81.070427 192049.078125 82.20359 6208.763672 86.096863 64440.796875 91.054619 15527.345703 92.549881 24555.193359 92.556183 8735.655273 93.070137 38964.722656 95.085777 25340.935547 97.101547 5619.587402 105.069931 36229.183594 107.085709 32683.302734 109.10125 22589.056641 116.577187 5966.782715 117.070053 10799.455078 119.085533 26658.513672 121.101303 43906.121094 123.116837 8485.292969 124.97905 4692.603027 128.106918 112728.921875 131.085251 14281.506836 133.101196 46240.785156 135.116577 22403.927734 145.075638 7645.812988 145.100861 20949.667969 145.133286 477207.90625 147.116226 45050.445312 149.132126 22851.515625 157.100845 6745.834961 159.116699 34088.542969 161.132324 42417.425781 163.148163 5837.72998 171.116592 11993.767578 173.131882 38195.167969 175.147491 38548.546875 185.132614 11078.463867 187.14801 30663.796875 189.164047 15329.102539 199.148911 12243.40625 201.163116 31524.080078 203.178452 10219.173828 213.162979 25034.617188 215.179276 16686.646484 217.195084 11118.354492 227.179321 20124.125 257.225403 13630.386719 275.105713 7436.044434 276.113281 11299.571289 283.209534 8385.264648 283.241302 291396.875 289.144257 15983.921875 301.250183 32902.511719 307.155518 7954.86377 346.173584 5209.790039 352.822418 4930.492188 445.223572 26122.283203 445.377808 334547.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426763 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=YDOWIHSACHKSOG-RPMFUVOZSA-N PUBMED=progesterone_b3.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426763 SCANS=266 72.452888 5584.041016 81.070549 28843.740234 83.900101 4651.066895 86.096603 20035.955078 92.552162 28677.898438 93.070053 11141.828125 95.085693 6177.18457 105.069809 18415.269531 107.085022 8467.932617 109.101059 9154.754883 112.111702 7166.979004 119.085358 10851.949219 121.100883 12149.374023 128.106934 36462.59375 131.085983 6126.439941 133.100647 22441.1875 135.116745 7991.637207 145.1008 7774.154297 145.133347 145372.140625 147.116119 22259.726562 149.132217 9527.230469 159.116043 15297.443359 161.131653 13788.503906 163.14679 7302.136719 163.655304 5133.694336 166.627914 5284.228027 171.14888 45464.039062 173.131714 14048.222656 175.146622 5780.484375 187.147079 9561.895508 201.163651 7201.578613 215.179031 7180.574707 227.179703 9394.494141 283.241364 42267.175781 427.161499 10676.181641 427.367218 209886.71875 445.376129 232247.125 722.15271 5639.625977 840.374207 6112.40918 END IONS BEGIN IONS TITLE=CCMSLIB00017426764 PEPMASS=445.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C28H48N2O2/c1-19(31)24-10-11-25-23-9-8-21-18-22(30-17-7-5-6-16-29-20(2)32)12-14-27(21,3)26(23)13-15-28(24,25)4/h21-26,30H,5-18H2,1-4H3,(H,29,32)/t21?,22?,23-,24+,25-,26-,27-,28+/m0/s1 INCHIAUX=YDOWIHSACHKSOG-RPMFUVOZSA-N PUBMED=progesterone_b3.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426764 SCANS=267 62.547138 4670.404297 67.354408 4262.949707 75.036079 4772.306152 76.764397 4955.466309 79.054497 5359.759766 81.070396 30720.164062 86.096863 40145.636719 91.054802 29650.806641 92.554123 15189.239258 93.070061 15353.792969 95.085854 24961.875 104.049698 15560.869141 105.033623 11493.166016 105.069977 18544.978516 107.08567 25949.904297 109.101334 19456.888672 118.06514 17682.111328 118.835373 5562.090332 119.085312 19596.876953 120.080711 17182.371094 121.06485 8102.972656 121.101151 25449.212891 128.106918 96578.0 130.064789 9244.192383 131.059921 8789.083008 131.085312 20004.796875 133.100937 35961.652344 135.116348 15821.604492 136.075211 32860.546875 143.085876 6825.139648 145.075851 92480.484375 145.101151 31137.660156 145.133301 278319.46875 146.059799 18147.134766 147.116592 37604.757812 149.132553 18486.6875 151.075027 9649.371094 152.078568 7238.052246 156.136047 5514.666016 157.100479 9238.148438 159.116562 48343.007812 161.132233 18300.078125 163.146713 8230.786133 171.116241 10969.942383 173.13205 36432.5 175.147888 9492.097656 184.086884 6466.806641 185.082397 28884.677734 185.132339 12093.412109 185.265259 5412.115234 187.073181 6590.219238 187.147964 31089.9375 188.0811 7791.419922 189.163879 11147.210938 199.147842 9391.336914 200.156113 11884.657227 201.163422 16562.064453 202.097885 17717.923828 206.096237 6541.181641 213.163467 24214.667969 214.171738 6996.904297 215.179504 19246.744141 227.178818 48079.96875 233.106415 9342.395508 246.100586 6990.38916 248.118088 8728.28125 249.101425 9947.410156 250.109039 7877.987793 255.17041 5180.554688 265.132935 16506.078125 272.116211 6355.224609 275.104706 86134.015625 275.13092 9442.692383 276.112213 104410.992188 276.141388 9900.774414 283.240784 76064.578125 285.114136 6207.518555 287.12796 11070.573242 288.136688 10408.041016 289.143646 157949.1875 290.128204 68944.859375 291.135834 53577.203125 307.153839 72683.273438 308.138947 23508.146484 309.146454 35290.292969 329.193298 6234.994629 377.174622 50397.109375 395.186493 7241.655273 427.210876 41951.816406 445.222656 575263.8125 445.273041 20823.873047 445.377777 870257.875 581.234375 7162.360352 717.840637 8031.407227 731.703064 7131.700684 768.19812 6095.570312 END IONS BEGIN IONS TITLE=CCMSLIB00017426765 PEPMASS=529.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=SERFYVPGMOWSKL-VRCNOWMGSA-N PUBMED=progesterone_b3.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426765 SCANS=268 51.501019 5521.25293 58.254662 5459.932129 58.81916 37106.550781 67.05481 12375.509766 79.054718 7132.614746 81.070267 38362.507812 83.060623 9711.830078 83.085907 6125.947266 90.055222 14661.208984 92.551781 33994.820312 93.045021 6971.311523 93.070137 21634.880859 95.060654 25630.955078 95.085861 62735.492188 97.997757 6030.800781 105.070251 14350.919922 106.266113 6234.919434 107.085587 27713.552734 109.100952 27599.533203 110.071426 652821.0 110.079361 8579.546875 115.984482 5433.219727 119.085388 15141.422852 121.101288 34919.367188 122.071404 17159.085938 123.116859 18180.677734 133.101151 19846.394531 135.116379 46088.757812 136.086594 6964.50293 137.132935 6671.115723 138.065125 7703.378906 146.071472 6764.210449 147.116562 24691.189453 149.132248 50237.234375 152.081497 238025.28125 156.076508 365253.75 159.11705 7536.268555 161.131714 29979.373047 163.148087 24677.556641 164.081467 64312.894531 175.14772 46514.613281 177.164963 10202.425781 180.076233 99458.054688 181.107529 11366.350586 189.162735 36407.542969 192.076141 7318.739746 197.062592 6394.079102 198.072403 4475.550293 198.086884 439660.875 201.16243 9852.186523 203.179031 22068.304688 210.086807 157509.25 210.106415 10390.001953 227.112869 40640.339844 228.666412 7713.807617 285.256958 40007.085938 332.293915 68723.054688 392.314575 201742.609375 433.858856 7322.885742 529.373596 701522.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426766 PEPMASS=529.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=SERFYVPGMOWSKL-VRCNOWMGSA-N PUBMED=progesterone_b3.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426766 SCANS=269 58.81609 8161.337402 58.819241 65507.398438 62.741692 6322.718262 67.05484 14743.985352 73.103493 5419.861328 75.27401 6049.639648 79.054771 14095.508789 81.070473 63595.929688 83.060799 12726.90918 83.086014 13985.808594 90.055359 22132.083984 91.054733 12732.739258 92.549339 30264.5 93.045197 16749.394531 93.070389 36933.761719 95.060783 29380.916016 95.085938 83332.320312 97.101547 7913.15918 98.929298 6674.955078 103.824966 6593.922363 105.070099 28137.755859 107.085823 49959.21875 109.101196 57955.007812 110.071472 984719.6875 119.085732 34760.78125 121.101143 55539.625 122.071327 34831.542969 123.116829 32479.367188 133.101273 31754.25 134.070465 7711.654297 135.116486 60217.289062 137.132538 14231.30957 138.065933 12096.493164 145.100388 5977.381836 146.070755 7235.897461 147.116714 32835.484375 149.132294 100069.375 151.07489 17770.822266 152.069077 13465.795898 152.081528 354403.0625 156.066238 5676.012207 156.076523 527605.5 159.117508 6641.12793 161.132477 44639.972656 163.148193 43330.617188 164.08165 92423.867188 173.132782 6113.090332 175.147736 59023.773438 177.163513 17263.986328 180.076141 138532.21875 181.107956 31237.666016 189.163483 63436.238281 192.076569 16839.601562 198.087006 701786.125 203.179474 35249.351562 209.103119 9502.910156 210.086761 220666.90625 226.498947 7569.916504 227.113251 80853.742188 229.19516 9639.995117 244.257523 6486.345703 259.243439 7725.37793 285.257019 82612.570312 332.293793 99620.445312 374.303497 9303.727539 392.314819 324309.09375 392.366516 11796.498047 511.363403 16853.53125 529.373962 1295378.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426767 PEPMASS=529.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H48N4O4/c1-18(32-13-10-27(36)34-26(28(37)38)15-20-16-31-17-33-20)23-6-7-24-22-5-4-19-14-21(35)8-11-29(19,2)25(22)9-12-30(23,24)3/h16-19,21-26,32,35H,4-15H2,1-3H3,(H,31,33)(H,34,36)(H,37,38)/t18?,19?,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1 INCHIAUX=SERFYVPGMOWSKL-VRCNOWMGSA-N PUBMED=progesterone_b3.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426767 SCANS=270 73.61586 6539.155273 78.09787 6061.492676 79.054512 8799.125 91.054611 10356.238281 92.551247 29903.970703 103.054642 36174.535156 110.071388 98339.6875 118.065292 44927.246094 121.064713 24596.773438 145.075775 898735.0625 151.726471 7900.097168 152.08139 33765.566406 156.076447 66361.140625 164.081985 16915.953125 175.147568 8444.205078 180.076187 27278.679688 181.107986 10417.710938 198.087006 61611.175781 210.085999 37727.710938 227.113007 25988.5625 265.132843 1302129.625 285.256989 8031.694824 332.292786 24979.228516 392.315338 58458.933594 439.269775 6223.507812 483.716675 6128.895996 529.210083 13628.964844 529.373169 336212.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426768 PEPMASS=532.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H57NO2S/c1-7-19-37-21-30(31(35)36)34-25-15-17-32(5)24(20-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)33(28,6)18-16-29(26)32/h7,22-30,34H,1,8-21H2,2-6H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1 INCHIAUX=IZRKKWICDSTXBL-CJRKQFEZSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426768 SCANS=271 50.753792 6910.813965 53.039471 10124.933594 55.055061 124082.632812 56.965881 8754.761719 57.070728 109705.4375 58.386791 8244.365234 58.995789 18131.353516 59.154171 25921.341797 59.157452 172152.71875 62.238689 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110.104767 46317.796875 111.116982 201518.484375 116.053223 25580.443359 117.070267 9673.816406 119.085564 157218.609375 120.011627 58474.480469 120.088898 28715.25 121.101196 564608.6875 122.104446 26884.359375 123.116852 470234.625 124.120102 30390.552734 125.132492 121626.648438 131.085144 18274.859375 133.091537 14367.804688 133.101089 182537.40625 134.104446 36161.683594 135.080154 9147.533203 135.116653 817243.125 136.110886 9575.976562 136.119812 56202.171875 137.122772 17828.386719 137.132324 182581.796875 139.147385 20005.097656 145.00116 13786.371094 145.008087 44238.871094 145.03157 5563837.0 145.055588 39346.984375 145.100983 29889.701172 146.034454 14168.949219 147.026642 45572.355469 147.116562 373860.0 148.119843 84441.976562 149.123535 26292.248047 149.132309 815849.5625 149.14473 22090.050781 150.135849 33075.710938 151.148026 142100.21875 152.150757 10211.481445 159.116608 28593.076172 161.132263 311775.84375 162.057999 1806261.75 162.13533 94192.601562 163.148026 452328.9375 164.053406 12040.745117 165.163361 108356.140625 173.131454 14630.227539 175.147675 188486.59375 176.010971 9113.290039 176.151169 57301.152344 177.163849 172455.0 179.179153 86963.796875 187.147629 27087.248047 188.15097 10729.663086 189.163803 174276.9375 190.167267 19324.59375 191.178925 73150.273438 193.194946 97257.523438 201.163696 35109.058594 202.166855 14799.65625 203.179214 247253.890625 204.182648 19169.212891 205.194778 96774.382812 207.210617 101111.296875 215.178055 51402.300781 216.182816 26231.9375 217.194916 163524.203125 218.198196 14193.825195 219.210098 72155.265625 221.225662 30999.873047 229.194763 22439.326172 231.137222 12292.739258 231.209915 80719.859375 233.225784 31429.822266 234.229706 11955.692383 235.241821 20195.205078 243.210083 37157.699219 244.213165 25469.394531 245.226456 68033.539062 247.242188 66959.242188 249.254532 11876.350586 257.225281 27812.15625 258.229553 11870.533203 259.241241 54156.164062 260.245453 11147.482422 261.257385 105977.640625 273.256622 22293.693359 275.272064 51261.949219 278.182556 9053.255859 287.272583 31182.273438 289.286255 24940.978516 301.286591 21257.689453 315.302399 22081.195312 329.317322 13398.697266 369.30658 17170.490234 369.350677 230450.15625 370.35437 103639.695312 371.363678 507095.71875 374.213654 10173.857422 388.392853 94422.515625 422.091919 9144.579102 434.807587 9305.294922 458.395325 9891.889648 490.369629 22538.353516 532.416809 3372948.75 532.478821 56577.898438 END IONS BEGIN IONS TITLE=CCMSLIB00017426769 PEPMASS=532.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H57NO2S/c1-7-19-37-21-30(31(35)36)34-25-15-17-32(5)24(20-25)11-12-26-28-14-13-27(23(4)10-8-9-22(2)3)33(28,6)18-16-29(26)32/h7,22-30,34H,1,8-21H2,2-6H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1 INCHIAUX=IZRKKWICDSTXBL-CJRKQFEZSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426769 SCANS=272 50.024872 16203.576172 53.03941 23672.167969 53.191608 16682.580078 55.052639 30925.529297 55.055069 367128.9375 57.06813 26736.611328 57.07074 302203.25 58.995831 26098.835938 59.154129 66902.929688 59.157452 505004.40625 67.05497 737976.375 67.058594 28314.484375 68.033699 16484.271484 68.54007 16867.966797 69.070602 679722.375 71.082512 32810.6875 71.086197 347986.59375 73.011337 2443471.75 73.01474 19646.783203 74.006653 29648.033203 77.039207 25657.748047 79.05484 407468.40625 81.070457 2621891.5 81.074364 38441.90625 81.0755 44246.261719 81.907219 18865.484375 83.086067 1280396.875 83.091202 36535.042969 85.101723 182721.59375 86.400551 19822.798828 86.990471 22476.542969 88.039497 22196.400391 90.824387 19717.853516 91.05468 131369.65625 92.548912 52722.667969 92.555313 50815.804688 93.07029 954975.5 95.049332 35883.734375 95.085953 3820295.75 97.10157 868585.3125 97.107971 32736.583984 99.02668 35724.949219 105.070099 147894.265625 107.078331 46531.511719 107.085747 1352213.5 109.064934 32356.730469 109.101402 3006766.0 111.117081 654085.4375 116.052811 29542.996094 119.085777 148822.21875 120.011414 71898.15625 121.101257 1710725.5 121.110519 27412.076172 123.116859 1424549.625 123.125992 28918.439453 125.132629 325884.875 133.101074 282456.46875 135.116684 2307735.25 137.132324 779161.3125 137.143005 33643.9375 137.215378 19164.138672 139.14769 48571.488281 145.008072 69086.15625 145.031586 9879342.0 145.049988 31128.808594 145.055481 67999.59375 147.116501 417630.5625 147.127197 37233.269531 149.132324 2775784.0 151.147858 587937.9375 153.16449 21092.658203 153.454712 20914.138672 161.132141 307857.09375 162.05806 4027709.0 163.133636 29946.125 163.147858 1603600.625 165.163574 398883.15625 175.147629 273706.625 177.163467 735539.5 179.178955 294956.78125 189.146194 25337.234375 189.149445 12324.686523 189.163467 609528.9375 191.179092 291337.4375 191.393555 22539.734375 193.194916 367910.25 203.159943 31182.988281 203.179138 867800.5 205.194717 371768.09375 207.210342 288071.875 217.19458 460404.40625 217.214188 30737.4375 219.210129 258851.5 221.225952 104893.8125 231.210526 237286.03125 233.226105 97282.078125 235.241989 86372.054688 243.210419 30678.669922 245.22583 270342.71875 247.241547 168978.9375 249.257065 55174.433594 257.228455 22946.666016 259.241516 178215.796875 261.257019 427756.34375 273.257629 44066.1875 275.272827 240097.109375 287.273071 49367.203125 289.287537 132424.9375 301.288147 40862.277344 315.303131 57813.773438 371.366333 1650505.0 388.393036 237151.328125 402.947174 22045.201172 458.397827 57542.199219 490.369843 87547.460938 532.248535 56878.191406 532.417053 9571769.0 532.479431 168260.578125 532.543091 55437.242188 532.583191 72288.914062 END IONS BEGIN IONS TITLE=CCMSLIB00017426770 PEPMASS=459.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H58N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3/t23-,24?,25?,26+,27-,28+,29+,30+,31-/m1/s1 INCHIAUX=YVDOMSWADMLYIM-UCZVTASASA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426770 SCANS=273 51.04916 5266.166992 51.05183 36824.582031 55.05513 9762.306641 57.070671 3700.119629 67.054947 8992.824219 69.070534 12394.881836 70.06601 1904.600952 71.08625 4571.702148 72.081482 350736.9375 76.022293 3442.745605 79.05497 5573.468262 81.07048 45068.171875 82.073486 2265.253906 83.086143 18130.921875 89.10804 2307.194092 90.113068 1791.48938 91.054657 1907.476562 92.549751 6483.235352 93.070374 14628.061523 94.958389 1803.078247 95.085999 54432.710938 97.101486 22147.287109 97.106216 2085.081543 105.070381 5894.913574 107.085838 17178.695312 107.993591 12052.779297 109.101418 38713.355469 111.117233 8209.496094 121.101257 25229.189453 123.116913 21617.380859 125.132599 4386.926758 131.258041 1880.414795 133.101364 4714.657227 135.11676 28407.175781 136.120148 2030.10083 137.13205 9387.334961 139.146408 2195.855225 147.116501 11181.513672 149.132355 30406.263672 151.148148 6765.965332 153.051804 1906.029663 161.132416 8600.453125 163.147751 20908.066406 165.164139 3677.866699 172.216095 2256.898438 175.148361 4503.272461 177.149216 1929.684082 177.163986 8454.178711 179.177994 2620.300293 189.163651 8621.765625 193.195251 5831.6875 203.179276 10106.492188 205.194107 3146.417969 207.21051 4246.071289 217.195114 7344.240723 219.210846 2114.541748 259.243469 2923.509766 275.273529 2602.653809 369.349548 2653.559082 370.353149 6394.026855 371.364166 13802.966797 388.389374 12181.054688 430.35025 8138.436035 442.439514 237294.0625 446.3815 7806.638184 459.466156 747648.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426771 PEPMASS=459.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H58N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h22-29,33H,6-21,32H2,1-5H3/t23-,24?,25?,26+,27-,28+,29+,30+,31-/m1/s1 INCHIAUX=YVDOMSWADMLYIM-UCZVTASASA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426771 SCANS=274 51.049179 748369.8125 51.051842 4769866.0 53.065819 77994.78125 55.055092 649987.4375 57.07082 493698.15625 62.962021 73071.078125 67.05497 1043831.875 69.070587 1089658.0 70.065857 315281.46875 71.086304 553636.25 72.070908 136265.203125 72.073196 355049.03125 72.081482 54989196.0 72.087936 199362.828125 72.089859 407512.78125 75.400177 79604.046875 79.054817 696811.4375 81.06562 183520.3125 81.07048 4354260.5 82.073883 245131.015625 83.086113 2338670.75 85.101837 242717.390625 89.10788 346288.875 91.054626 290134.5625 92.547974 281523.96875 92.554558 470712.65625 93.070297 1554730.375 95.081299 117342.070312 95.085953 6177512.5 97.10154 1184095.0 100.634956 115848.164062 101.79847 79441.78125 105.070396 113884.976562 107.085777 2197151.5 107.092499 153427.390625 109.093513 138398.625 109.101402 4908389.0 109.109154 172050.578125 111.116989 759876.875 114.864326 182460.453125 119.085777 372196.9375 121.092453 98301.585938 121.093887 50670.136719 121.101242 2545891.25 121.109383 161743.25 123.11689 1907699.0 125.132622 254553.328125 133.101501 344051.9375 135.106339 175632.8125 135.116684 3270629.25 137.132309 1061420.75 147.116699 636307.9375 149.132355 3670633.75 149.144333 119888.257812 151.147324 431545.34375 161.132401 543409.0 163.14772 1905960.0 165.16394 357788.4375 175.147583 543014.25 177.163727 886330.9375 179.179901 261254.25 189.163681 644516.9375 191.179581 296687.28125 193.195419 340638.0 203.179352 1027478.75 205.195404 188787.390625 207.211136 251404.828125 217.195297 651857.6875 219.2108 155041.8125 221.227158 130141.6875 231.210449 225811.140625 233.227509 186551.828125 245.226059 334823.40625 247.241943 198927.375 259.241913 297166.40625 261.257721 465747.90625 275.27301 322853.03125 289.28653 115431.71875 301.287964 94260.914062 370.355591 108289.976562 371.365906 2015207.5 388.39267 1478606.625 442.439697 32071696.0 453.308746 110660.445312 459.330688 584989.25 459.466217 96024304.0 459.570618 428666.75 459.600494 559148.0 459.641266 206529.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017426772 PEPMASS=609.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H56N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h9,20-21,23-29,35H,6-8,10-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,23?,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 INCHIAUX=QQWSJFVPIPRRDF-RPRMYLCPSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426772 SCANS=275 53.760311 1641.756592 55.055099 3212.360596 57.070629 6349.986816 59.549042 1757.843018 64.085136 1962.641357 67.054993 12303.235352 69.070587 14990.162109 71.086197 6862.213379 74.024307 2975.108887 74.203072 1838.419434 75.598038 1826.058105 79.054764 8814.797852 81.070503 61872.707031 83.086052 14068.188477 85.101646 2130.151123 91.054619 9217.253906 92.552757 22495.679688 93.070267 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BEGIN IONS TITLE=CCMSLIB00017426774 PEPMASS=504.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO2S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(15-18-35)29(33)34)13-16-30(22,4)27(24)14-17-31(25,26)5/h9,20-21,23-28,32,35H,6-8,10-19H2,1-5H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=HWVLRLUKORWFGO-CAQJIDSVSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426774 SCANS=277 53.03933 1740.591675 53.9076 2022.572021 55.052792 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161.132233 59831.882812 163.147812 323835.46875 165.163589 78374.757812 175.147751 54101.085938 177.163559 148136.5 179.178986 51995.121094 189.163422 108560.625 191.179077 53626.832031 193.176605 3409.927979 193.194733 66317.320312 203.159729 5644.839844 203.179184 176855.765625 205.194839 63208.859375 207.210342 67686.234375 217.194656 93841.898438 219.210388 46129.476562 221.225327 23581.46875 226.35701 2823.655762 231.137238 3112.693604 231.210358 46398.496094 233.22551 18802.859375 235.241806 21499.666016 243.211624 7244.684082 245.225891 52890.699219 247.241196 26903.8125 249.257843 10406.660156 257.226196 6610.577148 259.241699 30693.871094 261.257111 73460.953125 263.272095 4041.506104 273.256958 8154.936523 275.272736 49842.417969 287.272736 13937.814453 289.288391 32934.101562 301.288452 11243.884766 303.302338 4077.425049 315.304047 13998.47168 329.31842 8409.910156 369.351654 8231.445312 371.36618 372091.9375 443.875641 3104.218018 446.5401 3596.104004 502.123291 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386.376617 30609.587891 506.615021 12078.214844 530.401367 400226.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426777 PEPMASS=460.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=CETRBDDKWRBFNC-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426777 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4977.785156 460.395966 850654.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017426778 PEPMASS=460.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=CETRBDDKWRBFNC-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426778 SCANS=281 51.1511 3876.747559 51.152439 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252.300156 2451.776123 255.584763 2148.735596 259.240845 14582.553711 261.257111 41933.433594 275.27243 27515.763672 287.274231 6535.739258 289.289276 9781.632812 293.664429 2520.593262 294.731171 3010.826904 301.287048 3555.263184 315.304749 5621.209961 329.318787 4979.357422 369.350861 10819.802734 371.36615 149170.53125 429.354095 5967.62793 460.261414 15231.851562 460.287781 10926.962891 460.395874 2188065.75 460.50354 13745.594727 460.529633 15913.426758 460.568207 5667.607422 476.09787 2708.917969 END IONS BEGIN IONS TITLE=CCMSLIB00017426779 PEPMASS=460.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C30H53NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31H,7-9,11-20H2,1-6H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=CETRBDDKWRBFNC-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426779 SCANS=282 51.023991 209406.296875 51.15258 428729.9375 51.155128 1849655.375 53.039471 340688.84375 55.052639 284704.65625 55.055031 1995117.0 57.068199 290437.1875 57.070709 2613010.5 65.039337 347090.96875 67.051483 517060.5 67.05497 6317409.5 67.158211 199880.5625 69.070633 5428634.0 71.086273 4068273.5 75.02697 38075928.0 76.647957 204741.9375 77.039337 309437.4375 79.050194 456871.28125 79.054817 10360800.0 81.057831 386184.21875 81.060654 903235.8125 81.07048 148199664.0 81.078209 534289.125 81.080421 1194693.75 83.08606 6882649.0 85.101692 2473179.75 90.037727 635320.125 90.82106 224831.59375 91.054619 5315965.5 92.053307 5755549.0 92.554092 946972.25 93.065514 260979.84375 93.070343 15355826.0 95.049393 1360215.625 95.085968 24683744.0 97.101593 6749284.5 105.070168 10892724.0 107.078323 503608.3125 107.085793 15860632.0 109.095711 428113.3125 109.10144 20875898.0 111.117058 6502256.0 117.070023 861861.9375 119.076874 333305.4375 119.085663 10971003.0 121.092308 355699.84375 121.101273 12558699.0 123.116882 9676675.0 125.132538 3193884.25 127.147987 553898.9375 130.068634 2885921.25 131.085342 2491911.0 132.092667 299124.625 133.101074 13010791.0 135.116714 19299896.0 137.132324 4821396.0 139.148148 523657.40625 145.101059 4251712.0 147.107407 491415.84375 147.116653 27239144.0 149.123459 152828.0625 149.132339 14980272.0 149.144577 408192.96875 151.147827 3199932.5 159.116776 4060359.5 161.132263 24630986.0 163.147842 6933555.0 165.163605 3263392.25 173.132248 3784285.0 175.136032 291758.03125 175.147934 15909840.0 177.163589 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276939.46875 460.395966 35912896.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426780 PEPMASS=444.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-7-19-32)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,31-32H,6-9,11-20H2,1-5H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=VBLSUHULGVPDCL-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426780 SCANS=283 53.039379 191879.171875 55.012741 67561.75 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylhistamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N3/c1-23(2)8-7-9-24(3)29-12-13-30-28-11-10-25-20-27(36(6)19-16-26-21-34-22-35-26)14-17-32(25,4)31(28)15-18-33(29,30)5/h21-25,27-31H,7-20H2,1-6H3,(H,34,35)/t24-,25?,27?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=KMKANYJUOSQDNF-JFBFUDPXSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426781 SCANS=284 53.191978 1693.507324 55.162331 9966.623047 57.07056 1548.921509 57.509838 1484.305298 59.554371 1516.533447 69.070511 2545.932373 69.236877 1798.252563 69.384033 1634.735474 69.805267 1455.128784 81.070419 7541.705566 83.086113 2393.320312 89.060181 2229.197754 92.551018 7406.972656 93.070107 5184.714844 95.08593 13397.774414 97.101593 2778.454346 99.091942 4395.991211 105.070297 5363.841797 107.085762 5629.6875 109.101601 9829.980469 111.117577 2104.390137 119.085411 3158.5271 121.101219 6851.00293 123.116959 4067.749268 125.133438 1615.529297 128.11824 5615.362793 133.085312 2559.93335 133.101273 3991.716797 135.116699 7000.808105 147.116318 20078.474609 149.132309 9678.179688 159.116806 3275.680664 161.131973 20056.833984 163.148056 2392.663574 175.147903 6482.463867 189.163773 2914.874268 201.161896 3246.625 204.387115 2017.053345 215.179291 4428.78125 217.193695 1844.234985 222.621124 1847.6698 243.210846 2562.230713 257.226868 3329.823242 273.258545 2361.798584 287.274963 2258.274902 369.350922 38350.734375 398.378021 4576.229492 412.411835 1992.410156 455.31369 3156.889648 496.461395 203513.046875 END IONS BEGIN IONS TITLE=CCMSLIB00017426782 PEPMASS=446.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H55NO/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-7-19-32)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,31-32H,6-20H2,1-5H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=TYCKSCCMIBWADQ-WHCWVIOUSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426782 SCANS=285 53.16766 93039.09375 55.055069 1758824.75 57.070702 1302804.375 58.065941 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BEGIN IONS TITLE=CCMSLIB00017426783 PEPMASS=462.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C30H55NS/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31-18-19-32-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,31H,7-20H2,1-6H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=QVQTXPJAUGJTGQ-WHCWVIOUSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426783 SCANS=286 51.376411 1670351.125 51.379101 11465746.0 53.375729 166218.515625 53.469749 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2009.945435 383.329865 21779.019531 399.34726 3451.182129 401.482513 1942.930664 408.361237 5384.713867 412.354736 3256.90625 426.372131 156909.8125 426.431885 2068.236572 427.382416 3366.864258 472.356506 5096.990234 490.366516 49709.046875 504.428894 2036.501587 END IONS BEGIN IONS TITLE=CCMSLIB00017426786 PEPMASS=550.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=SQVKFBNZUGFWLC-DOVHVZPTSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426786 SCANS=289 53.039459 3033.473389 55.055099 27928.470703 56.050282 5926.866211 57.070709 28062.169922 59.156071 4819.185059 59.15929 60021.050781 60.045231 44301.8125 61.029411 2600.581299 61.157009 5788.490234 61.160488 65652.734375 66.217712 2200.142822 67.054939 62270.167969 68.050209 5921.601562 69.034103 7031.209473 69.066841 3092.403564 69.070587 59018.515625 70.065598 9747.302734 71.08625 24445.546875 72.045067 88359.46875 79.054817 34005.25 80.049858 7361.164551 81.033829 5331.963867 81.070457 220846.984375 81.074692 2597.388672 81.829582 2284.796875 82.073769 4640.0625 83.086067 105806.359375 84.039909 4105.888184 84.044937 139828.75 85.028877 35740.433594 85.101723 12318.580078 86.06044 10050.098633 90.055672 3784.011475 91.054497 13904.874023 92.551247 22768.128906 93.064491 4699.255859 93.07029 85609.75 95.085938 304050.6875 95.091133 3015.498779 95.092537 4740.088379 96.044746 29358.246094 97.028671 21217.40625 97.052368 2693.232422 97.101532 60393.367188 98.060333 39631.683594 102.05526 8119.428223 105.07003 15668.429688 107.078262 4231.194336 107.085762 119583.679688 108.044342 5541.911621 109.101402 224536.359375 109.106903 2738.200928 111.117012 47482.265625 114.055191 26925.974609 115.038803 6904.823242 116.070686 6254.203613 119.0858 16269.666016 121.092377 5860.716309 121.101242 143102.453125 121.108177 2322.793945 123.107643 3833.597168 123.116852 115765.203125 123.124039 2081.371094 123.126007 3376.672852 125.132294 20083.181641 126.054947 67066.609375 127.039062 30097.089844 133.101089 22198.175781 135.116684 182953.984375 137.132248 53750.644531 137.608704 3314.806152 144.065369 133801.53125 145.049133 8250.483398 147.116638 42519.636719 149.132309 203018.75 149.144653 6199.66748 149.205276 2726.248291 151.147964 35060.882812 161.132156 29117.191406 162.075806 586299.1875 162.135086 3424.519531 163.147842 124247.078125 163.161682 3767.693115 165.163803 21330.052734 175.147949 27769.009766 176.09256 2956.316162 177.163559 54957.644531 179.178986 17687.679688 179.24231 2688.572021 180.086319 147933.5625 180.102448 5389.134277 182.102142 5054.93457 189.163635 50212.75 191.179199 18391.025391 193.195236 25146.994141 203.179291 57759.917969 205.194214 14349.788086 207.210251 21528.466797 217.194351 37595.300781 219.210327 14953.650391 221.226501 7794.742676 231.209625 13272.927734 233.226013 7007.744629 234.198776 2775.567139 235.241684 5377.844238 243.208862 3899.773193 245.226013 16248.297852 247.241852 10304.774414 259.241058 9643.178711 261.257721 24274.050781 275.273987 16491.712891 287.274963 3598.000244 289.28833 8745.8125 292.03421 2753.729736 295.475708 2835.228516 301.28891 2940.885986 315.304382 5118.392578 369.350128 7056.817383 371.365967 83996.25 514.424316 9144.075195 532.434753 1090431.375 550.445068 1181522.5 550.620483 9244.267578 END IONS BEGIN IONS TITLE=CCMSLIB00017426787 PEPMASS=550.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=SQVKFBNZUGFWLC-DOVHVZPTSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426787 SCANS=290 53.039459 7620.013184 55.05267 8346.011719 55.05508 94028.148438 56.050159 11192.111328 57.07069 70249.914062 59.156059 22663.337891 59.159382 152786.1875 60.045181 87516.320312 61.157089 26396.136719 61.160549 191503.125 65.981903 5412.300293 67.051514 10219.198242 67.054939 171251.4375 68.05011 9102.15332 69.034027 22908.84375 69.070587 162592.859375 70.065742 15869.660156 71.086166 76282.257812 72.045052 190322.25 73.028931 6967.607422 78.778069 5062.174805 79.054779 81439.335938 80.050011 7779.625977 81.070427 600646.125 81.074097 5837.718262 81.077377 9850.311523 83.086067 343360.96875 83.091187 13010.399414 84.039833 12849.649414 84.044907 304662.84375 85.028877 65994.164062 85.101784 38364.179688 86.060562 12116.561523 90.055183 10349.955078 91.054764 30475.109375 92.554123 30678.792969 93.064507 10577.584961 93.070351 202589.4375 95.049873 8553.761719 95.085922 913087.375 95.092308 15372.269531 96.044746 52045.914062 97.028801 52970.097656 97.052406 8772.696289 97.095619 12885.520508 97.101517 182859.390625 98.060318 84019.226562 102.055412 20683.699219 105.070038 39527.882812 107.078339 13409.313477 107.085747 334540.84375 108.044388 11502.364258 109.028763 8838.069336 109.101379 684575.5625 111.117027 141164.84375 114.055161 52062.179688 115.039108 16539.644531 116.070702 14209.198242 117.133263 8181.052734 119.078087 7748.250488 119.085548 41398.605469 121.092293 12155.648438 121.101219 411792.8125 123.116882 328390.125 123.126122 9882.158203 125.132584 46149.109375 126.047974 4215.747559 126.054878 177107.21875 127.038658 54187.808594 133.101166 65994.242188 135.116669 517922.75 137.132278 143172.703125 144.065338 301284.8125 145.049469 22625.136719 147.116547 101713.28125 149.120056 14043.90625 149.132294 583640.625 149.14447 17278.115234 151.147919 94587.359375 161.132156 78401.085938 162.075775 1395419.875 163.133804 10361.950195 163.147797 342819.15625 165.163391 66630.195312 175.147873 68053.84375 177.163345 147041.703125 177.178986 6916.14209 179.178375 50851.382812 180.0728 9190.78125 180.086258 432169.625 180.10257 14799.068359 189.163315 141622.703125 191.178879 47718.191406 193.194763 72254.40625 203.179077 141341.953125 203.196838 10314.371094 205.194214 56144.21875 207.210602 47142.507812 217.194565 97638.773438 219.210434 39785.300781 221.224655 11146.910156 231.209976 35323.699219 233.226089 17415.669922 235.241638 12189.027344 245.226395 43235.644531 247.241501 31046.595703 259.241943 24248.189453 261.257782 69316.585938 273.258362 9928.78125 275.2724 45416.761719 289.287598 24172.025391 315.305542 10164.870117 371.366302 239646.5625 445.557007 7753.499512 467.000061 8238.522461 514.425842 27021.714844 532.434631 2885855.25 532.599121 19136.177734 533.442688 9470.374023 550.44519 3526245.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426788 PEPMASS=572.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=SQVKFBNZUGFWLC-DOVHVZPTSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426788 SCANS=291 50.264771 3746.436035 56.961922 1616.880615 79.589493 1843.408081 81.018883 4010.620605 84.771294 1624.207275 92.549118 10000.780273 92.555397 6113.198242 110.02639 2155.968994 143.031357 223631.109375 146.023087 2055.395752 164.418549 2215.075195 206.495575 1838.010132 452.385345 100166.257812 482.395538 5724.047852 493.410645 3208.480957 540.678345 2447.900635 572.42218 7368.842285 END IONS BEGIN IONS TITLE=CCMSLIB00017426789 PEPMASS=443.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H54N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28,32H,6-9,11-20,31H2,1-5H3/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=OTWHNMNAWANFMF-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426789 SCANS=292 55.055099 70639.882812 55.142578 9553.317383 56.367241 10308.675781 56.37043 8175.376953 57.070702 90728.265625 58.065941 258763.390625 66.017189 10260.042969 67.054939 185207.40625 69.070618 202809.5625 70.065857 111406.507812 71.08625 119018.21875 71.581497 11107.541992 75.092331 676440.9375 79.054863 270073.1875 81.060677 17620.685547 81.070473 3488397.75 83.081413 21080.900391 83.086098 254743.125 85.101799 62029.730469 91.054657 184295.90625 91.0597 16367.295898 92.549477 76556.6875 92.55574 21846.699219 93.070343 460987.6875 95.049637 25640.443359 95.085922 818946.8125 96.081253 13461.164062 97.101547 203206.59375 105.045799 11550.763672 105.070152 334774.59375 107.085823 447274.84375 109.065811 10511.65918 109.095421 11211.96582 109.101418 643219.0625 109.109108 20497.041016 110.857094 11707.676758 111.117073 193508.25 113.10746 66595.421875 117.070023 28819.15625 119.085632 372142.84375 121.101242 367175.0 123.116798 339879.78125 125.132568 100903.398438 131.085648 57674.738281 133.101059 409432.625 135.107834 8717.629883 135.116714 599512.3125 137.132339 124800.21875 145.101089 109605.054688 147.107025 16038.148438 147.116638 990502.25 149.119949 10698.209961 149.122208 6775.862305 149.132309 452330.96875 149.144485 10578.551758 151.147903 100045.398438 152.089752 10357.421875 159.11673 155501.90625 161.120667 12649.454102 161.132233 820344.9375 163.147659 189995.265625 165.163605 87881.96875 172.798233 11083.991211 173.132355 97753.984375 175.147873 506601.8125 175.163544 17464.302734 177.163834 96301.25 179.179108 115439.8125 187.148026 139094.703125 189.163528 283314.59375 189.17923 17936.703125 191.178879 59817.089844 193.194565 111813.023438 201.163528 234549.09375 203.17897 273724.1875 203.196854 16541.769531 205.195068 74079.101562 206.568604 10354.320312 207.210632 68674.039062 215.179047 255048.03125 217.195007 139548.671875 219.21051 100035.335938 221.226547 29408.167969 226.25914 10132.441406 229.194717 189424.109375 229.215302 18805.552734 231.210968 46747.230469 233.225647 135183.703125 235.241974 28973.986328 241.194092 16418.703125 243.210159 321100.65625 245.22641 40692.183594 247.241135 92397.835938 249.257996 12172.805664 257.225616 168827.015625 259.24115 144718.96875 259.265015 12528.450195 261.257111 57520.113281 271.24234 32659.595703 273.25705 101497.671875 275.27301 18742.916016 285.257294 42173.597656 287.272308 107753.8125 299.274017 38042.25 301.288666 105267.023438 303.30304 18774.205078 313.288239 67793.632812 341.320251 14526.960938 369.315063 32317.064453 369.350677 1895910.125 400.394806 70939.71875 414.40863 30830.488281 426.408325 115119.429688 443.434937 4519521.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426790 PEPMASS=611.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h20-29,35H,6-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,22?,23?,24+,25-,26+,27+,28?,29+,32+,33-/m1/s1 INCHIAUX=PEJTUVSFNXVAAV-MGPZYRDBSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426790 SCANS=293 54.485352 23010.320312 55.055092 19289.111328 57.07037 10959.082031 67.054962 47989.835938 67.931976 25934.287109 69.070618 44367.023438 71.086327 19816.269531 73.02877 2672.40918 74.006577 21471.996094 74.02066 4824.587402 74.024338 54690.6875 79.054787 26176.556641 81.070473 153830.859375 83.086113 73637.039062 85.101463 9337.775391 88.039627 8484.605469 91.054337 11348.97168 91.536911 2555.018799 92.54863 5479.494629 92.554573 7641.782715 93.064697 4582.723145 93.070297 60313.660156 95.08596 211874.6875 95.09156 1910.766113 97.095718 2981.423096 97.101547 44053.335938 105.069969 10043.751953 107.085838 79670.546875 109.101402 166450.21875 111.116989 39501.21875 117.843857 2353.916016 119.085747 14388.111328 120.00264 5472.020508 120.011467 160668.03125 121.101288 99837.3125 122.027107 90066.242188 123.107719 2645.134521 123.116867 88462.03125 125.132599 22174.757812 126.43232 2807.5625 131.394897 2815.133301 133.101028 23393.40625 135.116745 145644.546875 135.12764 3295.062744 136.971771 7314.587891 137.036896 2446.368896 137.132385 38096.457031 139.147171 2555.822998 147.116623 27769.720703 149.132324 152032.296875 149.142105 2452.795654 149.144669 5490.59082 151.148026 28680.421875 151.983246 277926.40625 151.993332 4673.888672 153.998871 35829.3125 156.404251 2641.864746 161.132339 24137.875 163.147903 97488.578125 164.037094 3581.890137 165.163193 20182.357422 175.14827 18952.783203 177.163712 41481.175781 177.998886 16139.250977 179.178879 17728.722656 189.163498 31315.699219 191.179001 15307.895508 193.194885 17937.302734 195.025299 46118.296875 201.163528 3461.442627 203.179382 46565.636719 205.194778 16229.191406 205.99379 3269.12207 207.210312 15435.299805 217.195084 27797.583984 219.210007 11780.507812 221.225433 4398.133789 224.00383 5423.257812 231.210266 9083.407227 233.224243 5495.896484 241.030594 355042.65625 245.225723 12850.389648 247.24205 9113.771484 259.242096 8770.810547 261.258209 14066.041016 273.255951 3866.807617 275.272339 11290.391602 287.27301 4720.38916 289.287811 6416.902832 291.826813 3187.064941 315.304047 3799.310303 369.351196 10906.761719 371.366333 87024.820312 388.39212 3047.65332 444.370697 6224.927246 458.396515 9642.579102 490.295746 6028.0 490.370178 426675.1875 524.357605 12512.720703 611.389709 461332.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017426791 PEPMASS=498.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h11,22-23,25-29,34H,6-10,12-21H2,1-5H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=CVMLKWVONDACBF-MTIZRNOUSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426791 SCANS=294 50.706589 1830.424316 55.054989 8093.036621 55.378521 2820.829102 55.380951 8855.056641 55.38607 5361.564453 57.070789 11102.479492 61.938961 1811.358643 67.051537 2846.625488 67.054901 25880.128906 69.070572 24672.345703 71.08622 15311.175781 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369.350616 376011.21875 371.364838 4366.085938 400.394012 22487.955078 452.423187 3812.212891 498.427948 148829.828125 498.482788 51706.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017426792 PEPMASS=499.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C33H58N2O/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(35-21-8-7-20-34-25(4)36)16-18-32(26,5)31(28)17-19-33(29,30)6/h12,23-24,27-31,35H,7-11,13-22H2,1-6H3,(H,34,36)/t24-,27?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=NBTSGHSZPLERKA-SWGOHQRQSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426792 SCANS=295 53.039341 267689.0625 53.7617 142074.46875 55.055099 1132131.25 55.49271 394364.65625 55.49567 2421122.25 57.070721 1521725.625 60.04509 424994.21875 60.07819 155920.15625 62.423389 164863.546875 65.03936 170478.265625 67.05497 3755092.75 69.070557 3486602.0 70.065727 629144.625 71.086243 2137186.5 72.04509 2153651.0 72.077408 287114.03125 72.08149 7068003.5 79.054817 6149365.5 79.058456 136199.140625 79.224876 163967.015625 81.060532 469824.5625 81.070473 79243984.0 81.074127 1467518.75 82.560806 174518.859375 83.086113 4133326.25 85.101662 1247636.625 91.054626 3609730.75 92.553459 1277150.75 93.070343 9204937.0 95.049568 773993.375 95.085938 14886395.0 97.101547 3472329.25 101.650703 192245.765625 105.045036 207735.984375 105.070137 6999763.0 107.078484 378671.53125 107.0858 9034403.0 109.101433 13071268.0 110.096626 612202.1875 111.117111 3762131.75 112.075958 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1063486.375 193.194931 2197066.5 201.163406 4291623.0 203.179108 5280908.0 203.197144 342065.59375 205.194534 1820192.875 207.210541 1587020.625 215.179184 5086000.5 217.194672 2324472.25 219.210419 2429965.5 221.225357 312809.96875 229.194489 4392092.5 231.2108 601562.625 233.225525 2570394.75 235.241608 349316.375 241.195129 436062.0 243.210205 6448422.0 245.227112 640674.625 247.240463 1203879.75 257.225677 2771112.75 259.241486 3246487.75 261.257751 777388.0625 271.241547 698163.125 273.257202 2258278.75 275.273285 527091.5625 285.257385 580055.0625 287.272919 3434740.5 289.288727 267380.5 299.272675 731199.4375 301.28833 2270131.75 303.304382 302554.59375 313.28894 881386.1875 327.307831 206617.859375 337.902496 208436.890625 369.350616 31674740.0 460.131165 213371.125 499.46106 46913512.0 517.829346 196827.640625 END IONS BEGIN IONS TITLE=CCMSLIB00017426793 PEPMASS=472.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO2/c1-20(2)9-8-10-21(3)25-13-14-26-24-12-11-22-19-23(32-29(4,5)28(33)34)15-17-30(22,6)27(24)16-18-31(25,26)7/h11,20-21,23-27,32H,8-10,12-19H2,1-7H3,(H,33,34)/t21-,23?,24+,25-,26+,27+,30+,31-/m1/s1 INCHIAUX=OANXZWKSGYVWGV-BLYFUZNHSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426793 SCANS=296 52.487671 6130.245117 52.49033 56769.6875 53.03931 1905.812378 54.481548 1678.954102 54.7612 1814.282593 55.055099 12245.367188 57.070728 12637.286133 58.06353 1932.364868 58.065929 22480.632812 67.054863 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199.148178 15120.44043 201.126511 5337.854004 201.163467 8915.391602 203.142334 12026.260742 203.179123 6409.069824 205.19397 3246.432617 207.210449 4472.329102 211.148514 10263.855469 213.162918 10412.143555 215.143463 10411.490234 215.179749 5276.570801 217.158234 12517.336914 225.162933 13965.272461 227.179153 8276.850586 229.1586 11795.876953 231.174347 5601.054199 231.210464 2570.092041 239.17952 10244.260742 241.19313 2713.785889 243.174057 13407.125 243.211655 2700.458984 245.190079 3134.375 245.228424 2613.933594 247.240372 2663.897949 253.193985 12175.097656 257.189911 6710.950684 259.206543 3746.928223 259.240997 6560.040527 267.210175 9931.396484 268.239746 3023.665283 271.204285 11981.146484 275.275757 3888.432861 285.221039 6088.46875 287.273041 9543.522461 301.288574 2903.111816 357.942444 2297.035645 379.335236 21696.240234 397.345856 64802.402344 397.397614 4332.525391 416.377167 2213.695557 454.404602 10150.354492 472.413666 1097312.875 472.553619 7380.286621 END IONS BEGIN IONS TITLE=CCMSLIB00017426794 PEPMASS=457.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H56N2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(33-20-7-6-19-32)15-17-30(24,4)29(26)16-18-31(27,28)5/h11,22-23,25-29,33H,6-10,12-21,32H2,1-5H3/t23-,25?,26+,27-,28+,29+,30+,31-/m1/s1 INCHIAUX=WPEZRTUHCJUFJO-USXKJRLASA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426794 SCANS=297 50.825279 112908.226562 50.827881 785553.25 52.132332 47083.730469 53.03952 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12126.325195 147.116241 6886.312012 149.132309 47384.34375 151.148102 9850.355469 161.13208 7417.543945 163.147751 33564.621094 165.163681 7868.165039 175.147903 6779.050781 177.163528 11136.68457 179.179413 4419.441895 189.163589 12585.318359 191.178848 5222.0 193.194458 6094.613281 203.179321 16064.299805 205.194809 5134.348145 207.210587 7148.157715 217.194046 8873.123047 219.210876 2985.750732 231.209366 3158.567627 245.225601 3813.835693 247.241898 3227.153809 261.256561 6090.77002 275.273804 6330.434082 371.365204 27850.058594 448.395935 422760.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426799 PEPMASS=448.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H53NS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-31)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30-31H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=MQVJIHLUOAYPHF-LCAPWBFGSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426799 SCANS=302 53.039429 5918.448242 55.052349 4421.53125 55.055061 84900.992188 57.06818 5873.665039 57.070709 68349.601562 61.011471 84117.835938 61.683731 3910.80542 63.90704 3483.338867 67.054977 156380.03125 67.058578 8387.675781 69.06675 6586.478027 69.070633 142855.65625 71.082603 5882.67041 71.086243 78779.375 75.027092 19622.59375 77.039223 8428.074219 78.037819 285532.625 79.054779 83826.492188 81.07045 599898.0 82.069603 4232.54541 82.073692 22997.457031 83.078644 6167.556152 83.086067 331617.8125 85.10157 37658.503906 91.054642 24962.033203 92.547157 6581.11084 92.553581 33962.734375 93.07032 186241.6875 95.049438 10420.43457 95.085938 783373.3125 97.101532 185303.234375 97.107979 5695.966797 99.117172 4469.438965 103.323273 3464.193115 105.070236 34316.921875 107.08577 286983.40625 109.101387 632292.0625 111.109329 7513.459961 111.117012 140863.1875 112.097099 7718.141602 119.085258 28768.244141 121.101227 356812.46875 121.444283 4072.903564 123.103378 4839.338379 123.107758 8404.953125 123.116837 314901.0 123.126129 8443.211914 125.132507 67997.984375 133.101013 51017.355469 135.116669 485414.40625 137.132355 151002.40625 137.143127 5443.549805 137.885498 4012.433105 139.148132 12400.328125 145.101151 5500.362793 147.116699 95713.039062 148.119568 4260.950195 149.132324 549865.3125 151.147888 102502.46875 157.248367 3932.264648 161.132294 88912.140625 163.133698 9465.935547 163.147827 349743.4375 163.161835 9493.304688 165.16362 73604.695312 175.147766 68480.679688 177.163544 156103.546875 179.179062 57002.527344 189.151169 2423.466797 189.163544 128273.71875 190.166977 5129.151367 191.179276 53677.082031 193.194733 67886.140625 203.159683 7049.965332 203.179092 183505.453125 205.194901 60205.425781 207.21051 60814.410156 217.195007 99031.773438 219.210266 42301.140625 221.226379 17977.273438 231.210358 51765.648438 233.224945 20914.271484 235.241608 11960.108398 245.226135 47332.851562 247.242172 26714.210938 249.257812 7975.185547 257.225342 9069.548828 259.241791 32572.695312 261.256744 64323.3125 273.256714 8068.689453 275.27298 43180.582031 287.272675 13689.193359 289.287292 26967.712891 301.288361 5875.929199 303.30658 5558.570312 315.304169 14980.19043 329.319 5033.024902 369.350769 16132.130859 371.366272 288543.25 412.177094 4022.717773 448.395935 3853257.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426800 PEPMASS=609.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H56N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h9,20-21,23-29,35H,6-8,10-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,23?,24+,25-,26+,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=QQWSJFVPIPRRDF-HFXBBQCDSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426800 SCANS=303 53.760311 1641.756592 55.055099 3212.360596 57.070629 6349.986816 59.549042 1757.843018 64.085136 1962.641357 67.054993 12303.235352 69.070587 14990.162109 71.086197 6862.213379 74.024307 2975.108887 74.203072 1838.419434 75.598038 1826.058105 79.054764 8814.797852 81.070503 61872.707031 83.086052 14068.188477 85.101646 2130.151123 91.054619 9217.253906 92.552757 22495.679688 93.070267 24904.730469 95.049843 2200.733887 95.079849 2321.05127 95.085991 61675.867188 97.101517 13660.458984 97.613037 2068.406982 105.070213 27916.232422 107.085747 32989.132812 109.10141 50072.390625 111.117157 10912.708984 116.070137 2208.128906 117.070396 2418.5271 119.085701 29853.724609 120.011353 7920.508789 120.836746 2148.021729 121.101257 27059.060547 122.027359 7496.029785 123.116791 20653.525391 125.132294 6126.899414 131.085281 4214.024902 133.10112 30379.244141 135.116669 57308.90625 137.132477 8071.508789 141.39389 2038.491333 145.101273 6852.978027 147.116653 82072.046875 149.132401 43427.105469 151.147858 6448.120117 151.983093 17553.042969 152.056534 4072.427002 159.116714 10713.576172 161.132156 77269.757812 162.058151 5582.922363 163.147705 12739.527344 165.162949 11790.59668 171.115585 2376.844238 172.585892 2314.385498 173.132416 7818.989746 175.147888 38276.871094 177.163513 5173.064453 179.179306 5564.935059 187.147873 9917.286133 189.163712 19516.044922 193.195023 6938.897949 195.025864 4498.236328 201.162659 12287.053711 203.179626 16379.481445 205.194489 9028.124023 215.17952 17852.558594 217.194122 11157.024414 219.210266 9398.634766 229.194916 9053.330078 230.624344 2165.246582 233.226013 9974.742188 235.242599 2326.951172 241.030609 37192.925781 243.21019 19537.136719 247.241653 10102.53125 257.226135 10259.467773 259.241455 16116.098633 261.256836 6169.436523 273.256287 8071.95752 285.256927 3456.666992 287.27243 10679.325195 313.286896 4302.017578 369.350677 188045.1875 391.007812 2337.452148 446.382172 5528.416016 480.366547 9435.314453 488.355286 16766.011719 609.371521 26219.21875 609.454712 4081.174316 END IONS BEGIN IONS TITLE=CCMSLIB00017426801 PEPMASS=445.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H56N2/c1-21(2)8-6-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-7-18-31)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28,32H,6-20,31H2,1-5H3/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=WALWTGKDFITBPI-WHCWVIOUSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426801 SCANS=304 55.054501 101018.898438 57.07008 70219.671875 58.065338 880924.4375 58.06852 80848.789062 58.069939 32776.558594 64.394234 7825.632324 67.054314 187855.921875 67.058113 13649.621094 69.069931 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100921.132812 163.147797 307594.5625 165.163589 58658.523438 168.515167 8422.327148 175.147537 74973.09375 177.163406 116691.226562 179.178391 26539.683594 189.148621 10260.696289 189.163727 138715.953125 191.178329 34803.972656 193.194168 39370.058594 203.17923 130487.21875 205.194229 36417.167969 207.209839 39524.484375 217.194244 70192.351562 219.21022 32600.582031 221.226074 16490.685547 231.209396 34470.746094 233.224747 23720.638672 245.225311 28978.714844 247.241348 27422.925781 259.239136 17517.261719 261.256775 41835.691406 263.016602 9514.123047 275.272705 31585.972656 287.273682 10606.333008 289.287506 20497.011719 371.366943 120775.5625 400.394073 14547.104492 428.424255 1257555.5 445.180115 13352.224609 445.284027 35819.28125 445.323029 114894.515625 445.348083 97202.695312 445.450592 15618178.0 445.552643 73410.804688 445.579407 111467.335938 445.615692 36506.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017426802 PEPMASS=501.477 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C33H60N2O/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(35-21-8-7-20-34-25(4)36)16-18-32(26,5)31(28)17-19-33(29,30)6/h23-24,26-31,35H,7-22H2,1-6H3,(H,34,36)/t24-,26?,27?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=LGDLWWDROSCXPY-TWJDZKQFSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426802 SCANS=305 55.055061 2201660.75 55.715141 567541.375 55.716591 1869834.875 55.71962 15159424.0 57.070641 1533563.0 60.04509 785867.5625 67.054993 3689027.25 69.070618 3349535.25 70.065773 247365.265625 71.086243 1286917.875 72.041382 303402.5 72.04509 4926168.0 72.077408 434987.21875 72.08149 12258753.0 72.08506 163157.1875 72.085747 329163.25 73.501991 191416.375 79.054848 1858012.875 79.599388 157413.78125 80.825981 189089.09375 81.065628 442323.28125 81.070473 11488227.0 81.074341 208764.890625 83.086128 6887254.5 83.091187 280739.0625 85.101547 469668.0625 91.054977 548409.625 92.54863 636634.1875 92.555107 502946.71875 93.070312 4349712.0 95.085968 18147750.0 95.092422 306539.09375 97.101593 3220993.25 105.070107 807133.0625 107.085823 6397362.5 109.101433 13553461.0 111.11692 1685237.5 114.070518 263862.875 114.075111 523815.1875 114.091553 93030992.0 114.104317 333747.34375 114.108292 682096.8125 119.085602 773384.5 121.092407 320386.96875 121.101242 6998136.5 123.116898 5671932.5 125.132843 537770.0 125.366524 400486.03125 131.117844 48397276.0 132.816727 216837.9375 133.100967 1072336.5 135.106232 270974.4375 135.116699 8500526.0 136.471451 204875.28125 137.132507 2299534.75 147.116608 2301408.25 149.13237 9026195.0 149.144577 270132.90625 151.148148 1323546.5 161.132477 1529815.375 163.147949 5505446.0 165.163818 438932.5 175.148346 1079896.125 177.163559 1554071.5 179.179214 531476.375 189.163742 1852825.0 191.179886 370352.875 193.195435 840375.0 203.17952 1644677.75 205.19574 467192.40625 207.21106 592723.125 217.194611 1419793.875 219.210449 339294.59375 221.226318 215311.296875 231.212143 295968.53125 235.119614 217958.375 245.225906 304800.875 247.242264 413901.125 259.242157 428200.625 261.257355 676747.0625 273.252045 192071.828125 275.273193 249866.65625 289.289673 199947.71875 293.8284 245207.421875 357.579193 220158.015625 371.365692 1327716.25 442.443207 971096.6875 501.277832 808195.75 501.324646 1836907.75 501.476807 283652416.0 501.596832 1115450.25 501.631287 1912640.0 501.719421 339890.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017426803 PEPMASS=492.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=MYBHYSIVZJQXMQ-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426803 SCANS=306 54.71154 2977.013916 55.05447 11028.441406 57.070049 12359.419922 57.26025 2174.654785 63.006741 2024.117065 67.054283 26255.244141 69.06987 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3196.839355 161.09581 48529.015625 161.132202 27162.300781 162.102646 3091.359619 163.110809 5537.384766 163.14801 24313.166016 164.119003 3022.885498 165.163071 5470.205078 169.101166 15903.180664 170.108047 4978.51123 171.116837 21534.851562 172.12413 5276.633301 173.095123 5197.325195 173.132462 18059.695312 175.111755 16880.25 175.147415 12573.044922 176.117905 5743.321777 177.12674 7932.71582 177.163422 16838.654297 179.17836 5312.060547 183.116501 14294.514648 185.132339 18270.523438 186.13916 2937.285889 187.111069 6771.502441 187.147644 16876.646484 189.126434 6094.96582 189.163834 10650.398438 191.178543 8684.595703 193.194397 7588.903809 197.132416 15233.273438 199.133942 2065.821289 199.148102 19802.8125 201.126663 8250.738281 201.163284 11132.069336 203.142365 4809.175293 203.179306 4896.113281 205.194107 8371.540039 206.201675 3331.123779 207.209625 3353.047852 211.147705 39851.230469 212.155212 4998.148438 213.16362 13980.852539 215.141937 9044.563477 215.178177 8584.331055 217.158188 4982.460449 217.193527 6208.019043 219.209839 6052.649414 225.162735 10049.548828 226.170776 4571.733887 227.178497 6837.252441 229.158096 22466.847656 229.193329 5761.621582 230.165192 3585.467773 231.173401 4148.341309 231.209991 5739.953125 233.224945 5946.623047 238.170822 3541.176758 239.178909 9718.430664 243.173813 5308.477051 243.209335 7261.013184 244.181854 2514.904541 245.186447 2671.174561 245.225754 13320.28125 247.241196 43694.390625 252.187225 3203.654297 253.194382 23860.685547 255.210098 4125.686035 257.188721 2592.096924 257.225861 4508.680664 259.240204 3790.598389 261.255951 7947.297363 271.204803 22359.681641 271.240662 6626.810059 273.257019 7403.028809 275.275543 3279.027588 285.221344 2541.471191 285.257355 3327.93042 289.289368 3242.534668 299.236206 5762.925293 299.270874 3265.59668 313.254547 2478.952881 313.288116 9305.263672 325.287781 4974.380371 337.529877 2784.960938 341.320374 6649.869629 351.303436 20601.662109 355.298126 20855.779297 355.334778 5662.65625 356.306427 110971.03125 356.341309 4041.352295 365.320129 12061.617188 366.327301 109877.484375 367.333862 8085.041992 369.314331 363445.71875 383.330963 6614.206055 384.337799 281301.28125 412.393707 3488.63916 426.407715 16454.412109 428.417725 15200.538086 474.38678 8448.484375 492.408203 176208.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017426804 PEPMASS=492.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=MYBHYSIVZJQXMQ-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426804 SCANS=307 52.708111 3094.049316 54.709301 3892.936523 55.055038 1889.574341 55.602268 1874.391602 57.070641 3739.871094 61.011379 4237.245605 67.055008 7472.17627 69.070557 7414.915039 71.086258 3776.80835 75.02697 6962.325195 79.054787 4263.772949 81.070473 20744.53125 83.086098 8150.974121 91.054604 6700.205078 92.547928 4270.054688 92.554268 11239.478516 93.070236 6680.32666 95.086067 22381.142578 97.101593 4925.136719 105.070099 27554.777344 107.085876 10867.525391 108.048012 270596.125 108.080933 2182.584229 109.101662 13516.28125 110.043793 2603.622559 111.117264 2798.566162 117.070068 5682.061523 119.085403 11352.302734 121.076141 2434.01001 121.101189 9052.537109 122.096626 16763.921875 123.116837 6753.137207 124.023376 2023.891602 131.085266 8213.250977 133.101028 17288.699219 134.096283 21185.396484 135.116135 10255.138672 137.132614 2546.438721 143.084885 2975.338379 145.101227 17204.261719 147.116486 16190.232422 148.111832 6328.001465 149.132675 8609.858398 157.101334 4743.743164 159.116653 28844.001953 161.095184 2249.762695 161.132629 10040.691406 163.14798 3849.997803 171.116745 2107.357422 173.131821 10044.130859 175.148895 3113.577637 180.082993 2058.784668 185.132584 5931.438965 187.147964 6271.533203 199.14859 4552.65332 201.163849 6775.930176 213.164032 7026.031738 215.179382 4244.895508 229.194092 2962.023926 241.194321 5656.666504 247.242126 2004.700195 250.827911 1970.612305 255.208786 3126.55249 259.242859 2734.760742 273.258423 2135.707275 313.290558 2418.071045 334.661469 2114.068604 367.335449 45222.886719 385.346771 11380.208984 396.360809 5514.850098 401.364075 3439.168945 410.377258 270889.75 411.386169 5379.692871 414.37207 4038.681885 428.387146 41171.691406 456.365784 9910.168945 474.375763 60550.617188 492.386749 77540.25 492.45517 15875.380859 END IONS BEGIN IONS TITLE=CCMSLIB00017426805 PEPMASS=492.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=MYBHYSIVZJQXMQ-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426805 SCANS=308 55.055038 1976.95752 57.070751 3472.704346 67.054771 6595.908203 69.07045 6642.723633 71.08609 3455.314453 73.691704 1569.400879 75.026939 46526.695312 79.054703 8076.993652 81.070419 17811.994141 83.085953 7858.791016 85.526138 1783.609009 91.054703 6785.82666 92.053253 8028.490234 92.550217 7689.506348 93.070473 13359.000977 94.078369 2654.695557 95.085953 30170.404297 97.101433 5468.920898 105.070183 11915.339844 107.049438 7846.76709 107.085632 16219.566406 108.048019 8696.526367 108.056549 3303.532471 109.064781 2142.859863 109.101402 12512.462891 117.07 5377.300293 118.077957 2687.65332 119.08535 11166.355469 121.064873 6867.476562 121.101219 13136.530273 122.073128 2763.953857 123.080406 4920.184082 123.116692 6923.085938 129.069366 1931.681152 131.085526 8137.593262 133.101059 13819.298828 135.080109 2454.103027 135.116684 15423.285156 136.088287 6261.453125 137.132584 2184.287109 139.075378 2402.331787 143.085388 12596.418945 145.101395 11681.854492 147.079575 3386.170898 147.116837 9213.723633 149.132324 9662.754883 155.085419 2885.787109 157.101044 9593.597656 158.108826 6552.797363 159.116241 11344.229492 161.096069 10145.614258 161.132294 6286.286621 163.147781 5345.927246 169.10051 3376.351807 171.11647 5080.322266 173.13208 5456.397949 175.111191 3022.314697 177.163101 3298.517822 183.116562 3942.154053 185.132004 2926.09082 187.148315 2129.874756 197.132156 3762.138184 199.147842 3912.220459 201.163177 3664.44873 211.147491 7334.609863 213.162659 5071.917969 215.1436 2587.911377 229.157898 6179.723633 239.178253 3033.02417 243.210037 2778.286133 245.225967 3458.052246 247.241501 6333.019531 253.194977 6972.983887 271.204376 5498.08252 299.235382 1874.727051 341.318298 2465.516602 355.298706 5167.788574 356.306793 22510.599609 366.326874 22641.408203 367.333588 2796.979736 369.314453 79577.171875 384.337708 68480.585938 384.38858 2038.810059 410.375916 18680.498047 428.388123 22844.347656 445.583282 2163.301514 447.791016 2109.061279 474.373535 7900.743652 492.385406 33046.246094 492.447906 19309.144531 END IONS BEGIN IONS TITLE=CCMSLIB00017426806 PEPMASS=492.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2S/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-34)28(32)33)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31,34H,6-18H2,1-5H3,(H,32,33)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=MYBHYSIVZJQXMQ-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426806 SCANS=309 53.039421 2112.99585 54.707241 2355.526123 54.709469 5609.539062 55.055191 6283.84082 57.07077 10040.224609 60.355431 1945.953613 62.776749 1847.046753 65.039383 2687.521484 67.054993 23217.169922 69.070732 17578.730469 71.086304 14731.833984 77.039673 2395.743652 78.394203 1851.215576 78.985443 2705.448242 79.054863 38376.363281 80.050034 1812.359619 81.060562 3195.592529 81.070503 506053.15625 82.065773 5061.921387 83.086113 27511.914062 85.101692 8767.120117 85.415428 2063.576416 89.060333 4067.643799 91.054733 17572.054688 92.01693 45377.191406 92.551117 12791.884766 93.070374 48926.820312 93.768929 1942.00415 95.049767 3901.479248 95.07972 3174.399414 95.085983 88237.890625 97.101753 22901.576172 105.070137 43863.824219 107.085823 54823.351562 108.048172 6627.506348 109.095459 1787.283936 109.101418 74623.664062 111.117149 18774.421875 117.069527 2679.341797 119.085716 37450.261719 121.101273 49514.90625 123.11689 32936.75 124.042763 170862.015625 125.132507 8132.893555 131.08551 9196.293945 133.085541 3928.415039 133.101089 44286.652344 135.116852 65893.554688 135.125687 1404.083862 137.132263 17352.886719 139.14827 2814.699219 145.101288 16278.506836 147.116669 94820.671875 147.12854 3101.500977 149.132355 57856.980469 151.147339 11420.879883 154.071671 2223.035889 159.116486 17264.990234 161.121384 1348.475098 161.132233 81208.742188 161.142899 1492.765503 162.057877 6682.837891 163.147919 27060.201172 165.164001 10344.170898 172.712479 2145.773926 173.132004 11178.980469 175.147934 63767.988281 175.163284 2380.909424 177.162521 10898.383789 179.178802 15253.116211 187.148041 17129.535156 189.163483 37742.007812 191.179169 6615.461426 193.194977 12323.045898 200.319641 2137.678467 201.163681 23920.505859 203.179245 28509.28125 205.195312 11254.496094 207.21022 11586.436523 215.179337 35529.171875 217.195129 20543.167969 219.2108 11776.02832 221.226456 5200.183105 229.194885 27590.525391 231.212296 4341.299316 233.226303 16778.541016 235.243393 2844.372803 243.210297 48576.496094 245.225677 8347.447266 247.241638 9367.254883 257.226532 19978.736328 259.241364 22625.720703 261.256958 4406.720703 271.240479 3041.972412 273.256714 14316.331055 275.274384 3659.995361 285.256714 7223.820312 287.272278 25033.705078 299.270538 4248.025391 301.287994 13275.632812 303.303497 3990.060303 313.28772 7893.004883 369.350708 252826.625 369.390839 3750.242188 398.375732 5124.793457 412.389374 3236.625 492.38266 110689.109375 END IONS BEGIN IONS TITLE=CCMSLIB00017426807 PEPMASS=548.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h9,18,20-21,23-31,34,36-39H,6-8,10-17,19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=YPNGJBISDYSTPV-UFBQPSCBSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426807 SCANS=310 53.003132 2178.27832 55.055141 18788.074219 56.05027 7292.397461 57.068161 2491.257324 57.070679 27885.589844 58.040859 3015.1521 58.932659 4550.09082 58.935421 12356.338867 60.04517 6243.74707 60.933651 5065.670898 60.936562 15454.37793 60.94001 25615.398438 67.030037 2368.052979 67.051529 3997.006592 67.054947 57555.785156 69.070572 62384.960938 71.086166 35713.179688 72.045082 47376.640625 74.060661 2994.779541 76.051163 43592.320312 77.03907 3169.294434 78.634178 2687.44751 79.05027 3323.678223 79.054817 56964.078125 81.060623 3976.432373 81.070473 655154.75 81.074127 12053.476562 82.073677 6377.78418 83.086067 76144.335938 84.044907 29098.314453 85.028816 5142.380859 85.101837 21539.056641 91.054703 42956.195312 92.548859 7372.5625 92.555122 8960.356445 93.070343 113959.726562 95.049538 8679.515625 95.08596 262437.90625 96.044861 4210.72168 96.089302 11261.083984 97.101517 51914.839844 98.060562 8365.216797 99.337433 2550.2229 102.055313 6610.171875 105.070137 106666.179688 107.078407 4654.392578 107.08049 2607.648193 107.08577 140176.65625 108.088783 2513.756104 109.095688 3941.97583 109.101418 214819.109375 110.104874 7918.071289 111.117073 57014.910156 111.124443 4038.334717 114.055023 3629.339111 116.082191 9397.62793 117.070351 6879.007324 118.049973 119254.359375 119.053337 18436.638672 119.076981 4454.062988 119.085663 108779.726562 120.065643 3611.411133 121.092247 4470.945312 121.094887 1829.476318 121.101219 126833.484375 122.104187 3638.531006 123.116859 106402.796875 124.12085 4482.229004 125.132278 23639.294922 126.055206 8665.359375 127.038887 3371.527832 131.084976 20699.535156 131.093689 2977.086182 132.842529 2900.459717 133.101074 125340.382812 133.111221 5032.007324 134.105865 2809.657471 135.108002 3601.016602 135.116684 208398.953125 136.120056 6983.090332 137.132401 40735.042969 139.147903 3594.612549 144.06575 23175.359375 145.100983 38551.828125 147.104324 6458.116211 147.106613 4367.50293 147.116623 311415.34375 149.132339 149535.125 149.144516 5207.80957 150.135834 8328.817383 150.735275 2610.977783 151.147919 31805.865234 153.875336 2987.46167 157.101303 2744.438477 159.088074 6355.472656 159.116684 47650.492188 159.128998 3455.957031 160.059937 4283.90918 160.071411 298613.4375 161.075729 51992.949219 161.120255 4058.375732 161.132233 276773.34375 162.061996 6179.521973 162.075821 161308.09375 163.147842 60726.878906 163.161774 2806.11499 164.151688 7289.75293 165.16362 32718.927734 173.132111 32099.386719 175.147858 142595.453125 177.097992 74921.296875 177.163391 30189.349609 178.102219 12170.118164 179.179352 32799.429688 180.086258 78558.898438 185.132477 2723.364502 187.147888 38091.890625 189.163452 74728.28125 191.178818 14632.253906 193.194931 30329.533203 200.092255 5660.465332 201.163559 56643.78125 201.181992 4188.593262 203.179199 66633.5625 203.197083 4453.223633 205.194931 21784.326172 207.210205 18687.244141 215.179047 75843.625 217.194977 37653.082031 218.101212 3306.384521 219.210541 35725.832031 221.225845 5830.783691 229.194611 49634.6875 229.215134 4360.04248 231.21167 6928.216797 233.225815 39963.871094 235.242355 7685.935547 241.194931 4153.985352 243.210327 75809.96875 245.225845 18647.917969 247.242111 28663.158203 255.211807 3785.466553 257.225647 51649.878906 259.241364 52131.71875 261.257965 16299.478516 271.243713 5854.02832 273.257782 33411.707031 275.271484 3044.25415 285.257385 12991.033203 287.272797 44339.511719 291.580933 3294.203125 299.274902 8365.693359 301.287506 15983.234375 303.305176 3297.452637 313.289276 13645.490234 327.304321 3887.672852 369.309723 5686.629395 369.350708 587031.5625 372.371338 4381.816895 426.410492 10062.516602 427.411957 58683.550781 473.41806 13238.175781 507.211975 3083.499756 516.006226 3144.224854 530.419373 236427.984375 530.502563 4427.941895 548.30426 3481.65625 548.320435 8137.64209 548.459534 501463.96875 558.894165 3512.172852 END IONS BEGIN IONS TITLE=CCMSLIB00017426808 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h22-29,34H,6-21H2,1-5H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=AHPKSZOWYOJPED-QKQRDVNLSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426808 SCANS=311 50.16032 1766.760986 50.415058 2106.185303 55.05505 23357.199219 55.601971 7598.740234 55.605 54081.078125 57.07074 19111.849609 59.083679 2107.057129 61.136269 2276.170898 62.558811 1917.074829 64.427452 2384.934082 65.038872 2396.363281 67.054947 56801.914062 69.07058 48320.34375 71.086243 26613.193359 76.930038 1996.501587 79.05481 27431.324219 81.07045 190834.546875 83.086067 93914.695312 84.081306 483465.875 85.101646 15395.666016 91.054802 6939.582031 92.549568 17743.095703 92.556084 6507.936035 93.070343 58848.007812 95.08593 275178.78125 97.10154 61889.933594 100.920921 2583.663086 102.203941 1948.906006 104.425743 2246.470215 105.070312 13972.69043 107.078323 3183.199951 107.085732 98370.570312 109.093452 3411.633545 109.101402 229879.3125 111.117027 49922.355469 119.085617 11938.092773 121.092323 4545.067871 121.101242 125980.046875 123.107674 4009.745117 123.109459 2191.827637 123.116814 110318.789062 125.13253 27182.488281 130.078476 11301.649414 130.086166 679916.3125 133.101044 18518.898438 135.116669 187119.6875 137.132263 55367.519531 139.148621 4713.807129 147.116608 31849.087891 149.119522 4259.925293 149.123245 2670.09375 149.132294 209951.59375 149.144531 5265.751465 151.147903 46750.660156 161.131973 24989.205078 163.147888 143722.078125 163.168549 3284.301758 165.163406 31778.777344 175.147873 28863.300781 177.163467 52975.929688 179.178833 23767.486328 189.16333 52944.1875 189.179077 3538.28418 191.17894 24125.478516 193.194794 31355.552734 203.179321 62771.140625 203.197235 4586.196777 205.194794 26129.806641 207.210175 28930.423828 217.194824 41281.425781 219.210251 20338.208984 221.226486 10302.515625 231.210129 20420.789062 233.227402 5778.214844 235.24205 6552.558105 245.225632 25283.169922 247.242081 12632.901367 249.257889 5506.89502 259.241211 15595.990234 261.256836 33437.46875 273.25705 4153.347168 275.273254 23425.261719 283.528534 2596.404785 287.2724 3513.859619 289.288147 9722.025391 315.304077 7622.652832 371.366364 171208.921875 396.732635 2771.648926 454.44165 8917.623047 480.847839 2744.17041 500.295044 5368.048828 500.444946 1033936.3125 528.691711 2606.18457 END IONS BEGIN IONS TITLE=CCMSLIB00017426809 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(34-33(30(35)36)17-6-7-18-33)15-19-31(24,4)29(26)16-20-32(27,28)5/h22-29,34H,6-21H2,1-5H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=AHPKSZOWYOJPED-QKQRDVNLSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426809 SCANS=312 51.237968 1947.800293 54.438412 2114.106201 55.05505 33014.007812 55.602081 8589.174805 55.605019 68092.796875 57.070721 32230.126953 57.416611 2265.953613 63.477718 2211.709717 65.039459 3134.938232 67.054977 79328.78125 69.070648 67625.734375 71.086227 38221.546875 75.026978 26972.091797 79.054779 33722.070312 81.070473 268596.65625 83.08609 133079.5 83.091187 5047.194824 84.081322 391416.375 85.10173 18995.898438 91.05468 14204.441406 92.553398 13631.835938 93.070343 81874.554688 93.076111 5197.686523 95.049637 4483.93457 95.085968 329407.25 97.10157 93909.460938 105.070053 19213.701172 107.078377 4775.525391 107.085808 126137.515625 109.093559 5741.255371 109.095886 4721.639648 109.101433 270625.65625 111.117081 67061.359375 111.124451 4301.688965 113.060158 2474.896729 114.091713 4991.861816 119.085518 16025.301758 121.088211 2829.674072 121.092422 5929.257324 121.094429 3236.970459 121.10125 164580.0 123.107773 2626.642334 123.110313 2457.499268 123.116913 133599.703125 123.126244 3078.710693 125.109734 2744.87793 125.132637 35249.957031 125.584923 2537.532959 130.078415 9515.089844 130.086197 657666.875 131.118484 6609.148926 133.101074 24385.921875 135.116699 228388.828125 137.132309 74152.203125 139.148056 7577.043945 141.864899 2587.98877 144.084412 9708.484375 144.837555 2209.040527 145.101501 3024.077148 147.116577 49548.007812 147.12709 4123.102539 149.119995 6223.291504 149.122574 4599.265625 149.132339 276001.3125 151.147797 48675.234375 159.116547 3639.655518 161.132339 38345.023438 163.133667 3849.713623 163.136826 2608.082031 163.147858 173514.46875 163.161713 6497.447266 165.163818 38546.851562 175.147827 32511.667969 177.163467 78144.304688 179.17923 32103.517578 187.148209 2641.145996 189.163422 61055.902344 189.17923 4007.265137 191.179199 28879.722656 193.194824 37313.015625 203.179199 87655.851562 205.194702 31353.433594 207.210388 34639.578125 217.194717 45054.9375 219.210342 22686.173828 221.225845 15059.013672 226.472961 2485.378174 229.194336 3475.717773 231.210281 26190.548828 233.226715 9688.878906 235.240936 7141.061035 243.210236 4204.833984 245.225632 28988.511719 247.24176 14983.793945 249.257324 5358.09082 255.211487 2938.189941 259.240784 15928.141602 261.256775 37322.109375 273.256927 3655.699707 275.272888 25377.6875 287.272644 6337.700195 289.288788 17430.373047 293.926453 2367.447021 297.259064 4718.132812 301.287231 3286.527344 303.301361 2941.708984 315.304871 7682.954102 329.319275 4042.507812 331.0047 2374.123535 369.350281 3512.754883 370.355896 3049.81543 371.328339 2748.431641 371.366394 183074.09375 409.381531 4372.59668 454.440582 20842.25 500.294678 7558.160156 500.444946 1339398.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426810 PEPMASS=611.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N2O4S2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-32(22,4)27(24)14-16-33(25,26)5)35-29(31(38)39)19-41-40-18-28(34)30(36)37/h20-29,35H,6-19,34H2,1-5H3,(H,36,37)(H,38,39)/t21-,22?,23?,24+,25-,26+,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=PEJTUVSFNXVAAV-SHTOCGPMSA-N PUBMED=5-Cholesten-3-one_Batch5.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426810 SCANS=313 54.485352 23010.320312 55.055092 19289.111328 57.07037 10959.082031 67.054962 47989.835938 67.931976 25934.287109 69.070618 44367.023438 71.086327 19816.269531 73.02877 2672.40918 74.006577 21471.996094 74.02066 4824.587402 74.024338 54690.6875 79.054787 26176.556641 81.070473 153830.859375 83.086113 73637.039062 85.101463 9337.775391 88.039627 8484.605469 91.054337 11348.97168 91.536911 2555.018799 92.54863 5479.494629 92.554573 7641.782715 93.064697 4582.723145 93.070297 60313.660156 95.08596 211874.6875 95.09156 1910.766113 97.095718 2981.423096 97.101547 44053.335938 105.069969 10043.751953 107.085838 79670.546875 109.101402 166450.21875 111.116989 39501.21875 117.843857 2353.916016 119.085747 14388.111328 120.00264 5472.020508 120.011467 160668.03125 121.101288 99837.3125 122.027107 90066.242188 123.107719 2645.134521 123.116867 88462.03125 125.132599 22174.757812 126.43232 2807.5625 131.394897 2815.133301 133.101028 23393.40625 135.116745 145644.546875 135.12764 3295.062744 136.971771 7314.587891 137.036896 2446.368896 137.132385 38096.457031 139.147171 2555.822998 147.116623 27769.720703 149.132324 152032.296875 149.142105 2452.795654 149.144669 5490.59082 151.148026 28680.421875 151.983246 277926.40625 151.993332 4673.888672 153.998871 35829.3125 156.404251 2641.864746 161.132339 24137.875 163.147903 97488.578125 164.037094 3581.890137 165.163193 20182.357422 175.14827 18952.783203 177.163712 41481.175781 177.998886 16139.250977 179.178879 17728.722656 189.163498 31315.699219 191.179001 15307.895508 193.194885 17937.302734 195.025299 46118.296875 201.163528 3461.442627 203.179382 46565.636719 205.194778 16229.191406 205.99379 3269.12207 207.210312 15435.299805 217.195084 27797.583984 219.210007 11780.507812 221.225433 4398.133789 224.00383 5423.257812 231.210266 9083.407227 233.224243 5495.896484 241.030594 355042.65625 245.225723 12850.389648 247.24205 9113.771484 259.242096 8770.810547 261.258209 14066.041016 273.255951 3866.807617 275.272339 11290.391602 287.27301 4720.38916 289.287811 6416.902832 291.826813 3187.064941 315.304047 3799.310303 369.351196 10906.761719 371.366333 87024.820312 388.39212 3047.65332 444.370697 6224.927246 458.396515 9642.579102 490.295746 6028.0 490.370178 426675.1875 524.357605 12512.720703 611.389709 461332.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017426811 PEPMASS=468.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1 INCHIAUX=HVQLEEKJEUTBHC-GYWUIZRTSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426811 SCANS=314 65.095352 4238.578125 77.968674 5022.685547 81.070251 11794.787109 90.037483 5251.273438 91.05481 8046.429688 92.54895 21437.052734 92.555511 11997.683594 93.070328 10099.722656 95.086014 8753.521484 96.151047 5340.018555 103.645958 4680.515625 105.070221 16057.350586 107.085854 10722.410156 108.507751 4870.566406 109.101608 9228.325195 110.451317 5030.624512 116.070824 12419.194336 118.032433 22318.445312 118.085678 5887.647949 119.086113 12429.527344 120.027313 5093.762695 121.101212 7597.305664 131.085587 15957.569336 133.101089 11846.211914 135.116974 8891.935547 143.085495 8498.78125 145.10141 28840.353516 147.116791 40064.855469 147.439545 5437.249023 157.101242 16164.931641 159.116867 34153.238281 161.132416 12539.527344 169.101349 16623.855469 171.116898 12055.126953 173.132568 31387.408203 177.127289 6518.154297 183.117126 9841.092773 185.132019 8260.491211 197.13324 8821.725586 199.148605 9233.624023 225.211777 5764.524902 253.196457 7172.422852 255.210541 126088.117188 273.220612 17240.15625 279.210999 23558.210938 297.220642 23520.519531 315.23175 23568.015625 350.970947 5699.211426 390.297699 4909.105957 450.263947 17825.996094 450.318146 24761.453125 468.267639 64639.757812 468.325012 30261.015625 END IONS BEGIN IONS TITLE=CCMSLIB00017426812 PEPMASS=468.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1 INCHIAUX=HVQLEEKJEUTBHC-GYWUIZRTSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426812 SCANS=315 70.065643 28912.775391 71.069191 6594.389648 79.05481 5379.125 81.070473 7952.894531 87.150093 5333.650879 90.037743 20607.708984 92.550949 22055.587891 93.070221 15140.267578 95.086151 14017.929688 104.46962 5878.07959 105.070137 20703.613281 107.0858 18505.501953 109.101334 15050.53125 116.070801 90547.796875 117.073967 23753.779297 118.032387 44850.335938 118.074951 14449.75 119.085579 10747.740234 120.065697 15059.208008 121.101143 17530.972656 131.085815 16631.904297 133.100937 26315.193359 135.116699 15158.670898 143.085312 15847.558594 145.101089 56996.792969 146.103683 12165.386719 147.11676 72563.828125 148.120056 17927.775391 149.132858 13312.225586 152.580048 5708.90332 155.084961 7524.040039 157.101089 25469.921875 158.090897 5500.366211 158.104248 7861.500488 159.116867 62627.976562 160.119995 10639.799805 161.095764 6433.643555 161.132446 9240.258789 165.127838 5690.717285 169.10112 20372.275391 171.117096 17154.314453 173.132431 41476.671875 174.135239 16396.46875 176.706558 5380.866211 183.116714 8600.918945 185.132019 12834.56543 187.111526 7405.893066 187.148071 10331.827148 193.775955 5611.343262 197.13269 12442.459961 199.147858 14129.271484 209.048416 5399.049805 211.147476 6413.481934 211.602997 5305.327148 213.163925 10149.887695 218.677597 5954.27832 223.1483 9088.378906 227.178406 7642.54834 229.195282 6596.845703 237.162781 11564.696289 239.179367 14600.251953 253.194519 21048.650391 254.200134 6854.456543 255.210251 206557.796875 256.213989 29698.109375 257.216766 28670.044922 267.209625 9276.014648 273.220734 29970.992188 279.209686 28419.662109 285.219513 9398.283203 297.220917 43665.324219 315.231964 36917.089844 317.23465 6421.287109 333.242004 10937.510742 440.281677 12039.206055 450.308075 10861.598633 464.099945 6858.036133 468.326904 805656.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017426813 PEPMASS=468.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C25H41NO5S/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(31,24(17,2)12-19(29)21(16)23)20(13-27)26-18-7-10-32-22(18)30/h14-21,26-29,31H,3-13H2,1-2H3/t14?,15?,16-,17-,18-,19?,20?,21+,23-,24-,25-/m0/s1 INCHIAUX=HVQLEEKJEUTBHC-GYWUIZRTSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426813 SCANS=316 67.05481 34716.378906 68.267609 9865.678711 70.833298 9402.079102 72.081497 222800.484375 77.301361 8996.625977 79.054443 36492.097656 81.070541 87803.710938 83.085747 49624.132812 86.331833 9991.524414 90.037781 248924.203125 91.054573 73124.492188 92.548973 31623.939453 92.555229 34380.480469 93.070343 138404.15625 95.049553 17987.232422 95.086014 143724.28125 97.101562 10361.645508 101.05925 11714.041016 101.642632 10187.855469 105.070084 161872.90625 107.079323 16832.515625 107.085808 179641.84375 109.101357 89591.632812 111.60424 10061.543945 116.070152 11278.912109 117.069687 51560.066406 118.032318 393249.75 118.07769 14365.773438 118.086411 597081.625 118.093719 8713.62793 118.095093 12738.166992 119.077988 13224.53125 119.085648 138054.46875 121.093582 12860.55957 121.101349 167759.765625 123.080391 28441.439453 123.116737 18970.498047 128.062103 14450.542969 129.069519 77962.929688 129.945358 11778.273438 131.08551 179791.734375 133.101059 214682.59375 135.079758 13737.898438 135.116867 166922.375 137.09584 23116.736328 137.132187 12006.335938 141.069626 23413.623047 142.077972 19010.291016 143.08548 113747.875 145.089523 22947.263672 145.101059 522749.5625 147.080368 19076.871094 147.116684 849332.625 147.126038 13162.338867 147.128738 24624.861328 149.095734 26352.359375 149.123093 12573.057617 149.132538 131090.25 151.111542 17053.626953 155.085434 63117.09375 157.088226 15593.371094 157.101013 214620.8125 159.116684 625711.3125 161.095688 33590.273438 161.132217 221781.609375 163.111938 27343.380859 163.147903 24549.390625 169.101059 177642.34375 171.116699 200747.96875 172.124115 13718.859375 173.132355 546146.6875 173.147461 23466.90625 175.111526 36235.722656 175.148132 38437.15625 177.127457 67550.789062 179.10643 25982.333984 181.100739 28463.59375 183.117126 76060.21875 183.170502 10772.055664 185.132217 182937.921875 186.140213 15069.082031 187.111816 79246.765625 187.148163 145679.734375 189.127319 51557.515625 189.16272 26525.310547 191.143295 14900.172852 195.116547 35489.128906 197.132385 115298.75 199.147934 182212.515625 201.127197 14161.299805 201.163651 42513.585938 203.142685 17680.136719 209.131989 58278.015625 211.14827 92312.171875 213.163101 129987.375 215.143784 62988.652344 215.179138 22665.724609 217.157761 11601.766602 221.15152 13804.844727 223.147812 67006.421875 225.164017 54802.421875 227.178604 50040.105469 229.159195 20117.449219 229.194275 49820.722656 231.677734 10765.094727 233.153519 13135.696289 237.163849 80390.359375 239.178848 128852.820312 241.158188 24215.429688 241.194519 13340.52832 251.180038 29455.363281 253.194824 143997.46875 254.202789 39812.199219 255.210297 2046309.75 256.212952 27320.419922 266.202911 20278.611328 267.21048 134970.09375 269.227173 50025.898438 271.204773 25911.765625 273.220825 279772.5 279.210175 307875.8125 285.220337 72702.945312 297.220886 416206.28125 315.231628 313123.8125 333.242126 45314.589844 372.287445 12802.59082 384.288666 81474.453125 388.085541 11386.570312 388.28479 15308.301758 390.300354 157399.375 402.299286 69617.6875 404.316986 72026.78125 414.299469 62496.863281 432.311249 82369.859375 440.282959 29056.056641 450.320557 1702494.0 468.276001 1612217.5 468.332428 1640903.625 469.27948 19404.974609 902.592834 14354.347656 947.673462 16173.824219 END IONS BEGIN IONS TITLE=CCMSLIB00017426814 PEPMASS=525.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C28H48N2O7/c1-15(2)24(25(35)36)30-22(34)13-29-21(14-31)28(37)10-8-19-18-6-5-16-11-17(32)7-9-26(16,3)23(18)20(33)12-27(19,28)4/h15-21,23-24,29,31-33,37H,5-14H2,1-4H3,(H,30,34)(H,35,36)/t16?,17?,18-,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1 INCHIAUX=BPQFELGBNSTLEH-GDBCABJDSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426814 SCANS=317 58.372181 10851.035156 59.929661 4206.650879 60.37426 5342.510254 61.239151 4607.858887 67.719383 5224.25 68.993408 4850.003418 72.081497 33332.082031 79.05452 5695.447266 81.070259 7850.10498 83.871437 4720.085449 84.891693 5362.527832 86.822884 6851.687012 92.551582 35385.488281 93.070084 8359.623047 95.085518 7443.572754 95.442284 4938.243652 103.316483 5403.67627 105.070213 6862.307129 107.08564 6547.620117 109.101532 6676.240234 117.070007 8441.530273 118.086327 64613.367188 119.085457 15197.963867 121.101196 11788.986328 129.102264 120111.695312 131.08548 12537.923828 133.101288 14369.967773 143.085449 6216.970703 145.101013 33887.363281 147.117096 41100.71875 149.132797 7150.717285 157.098892 20775.701172 159.116776 34472.742188 161.132156 10486.540039 169.101837 10974.517578 171.11705 7689.557129 173.132645 18323.595703 175.107437 161539.515625 185.132065 6248.060059 188.064636 5166.666992 199.147552 9392.688477 211.14888 8852.748047 224.465103 6220.963379 255.210526 59721.75 273.223022 7924.691895 279.208679 9095.248047 297.221069 12664.791992 315.231689 10206.243164 323.378693 5469.879395 380.277191 15123.112305 507.343079 40382.664062 525.352783 222738.921875 526.361694 6712.135742 END IONS BEGIN IONS TITLE=CCMSLIB00017426815 PEPMASS=525.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C28H48N2O7/c1-15(2)24(25(35)36)30-22(34)13-29-21(14-31)28(37)10-8-19-18-6-5-16-11-17(32)7-9-26(16,3)23(18)20(33)12-27(19,28)4/h15-21,23-24,29,31-33,37H,5-14H2,1-4H3,(H,30,34)(H,35,36)/t16?,17?,18-,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1 INCHIAUX=BPQFELGBNSTLEH-GDBCABJDSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426815 SCANS=318 51.92733 4107.64209 56.371052 10390.807617 58.372372 6621.173828 59.367729 4436.54834 62.349369 4588.737305 66.032883 4487.780273 68.169273 4611.64502 72.081398 44692.921875 88.665573 4705.596191 90.131783 4415.567871 92.552979 25360.912109 93.070236 6940.978027 95.085876 6641.758789 105.070091 6337.595215 107.085907 8609.101562 118.086357 86880.445312 119.085487 7784.915039 121.101433 7325.274414 129.102234 139770.109375 131.085281 10570.508789 133.101105 9717.095703 145.100845 19576.255859 147.116608 30931.800781 157.098495 19180.720703 158.571136 5969.660156 159.116211 29461.869141 161.133026 7546.586426 171.117111 7900.712402 173.132355 25882.439453 175.107361 177096.109375 187.147705 8575.753906 193.270142 5840.23584 197.132248 11451.667969 199.148178 8292.039062 211.147964 6107.475098 213.163589 10654.249023 255.210526 46993.421875 297.223114 6505.737305 380.278656 9019.1875 447.319672 20591.175781 507.342194 185822.828125 508.344238 8585.808594 525.352112 98037.445312 END IONS BEGIN IONS TITLE=CCMSLIB00017426816 PEPMASS=468.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C26H45NO6/c1-14(2)22(23(31)32)27-20(13-28)26(33)10-8-18-17-6-5-15-11-16(29)7-9-24(15,3)21(17)19(30)12-25(18,26)4/h14-22,27-30,33H,5-13H2,1-4H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21+,22?,24-,25-,26-/m0/s1 INCHIAUX=CIQGLPQDCVACCK-UJZSTSEXSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426816 SCANS=319 50.03548 26433.035156 52.036732 31251.933594 53.517689 5213.818848 55.05508 12420.654297 57.228378 4718.07373 59.9384 4692.416016 66.307953 4851.003906 67.054947 14983.736328 67.270828 4893.958008 70.065804 9634.606445 72.081528 157278.71875 79.054672 19254.472656 81.070488 47423.726562 83.085968 10080.039062 85.282112 5961.846191 90.037773 12072.474609 91.054703 26833.357422 92.551521 34524.019531 93.070236 44250.152344 95.086143 49133.230469 96.420326 5917.943848 105.070183 76463.070312 107.085838 61927.90625 109.101311 39132.835938 116.071053 14863.845703 117.069962 18277.898438 118.032173 18246.279297 118.077766 11769.358398 118.086449 329761.4375 118.095161 7964.800293 119.085449 66187.3125 121.101379 51713.511719 123.080482 12672.255859 123.116669 9154.521484 128.062317 6462.62207 129.069992 31104.34375 131.085556 69532.796875 133.101181 60869.554688 135.080215 7477.911133 135.11676 52792.277344 135.193909 5136.422852 137.096207 9315.766602 141.069672 6580.177734 142.077789 7561.794922 143.085373 41385.386719 145.101044 186133.3125 147.080078 7284.792969 147.116669 269574.90625 147.128677 8647.321289 148.120285 7384.046875 149.096497 7502.986816 149.132401 42165.398438 152.191833 5506.515137 155.085602 17238.75 156.091995 8435.878906 157.101318 84858.265625 159.116714 187307.265625 160.120422 7313.790039 161.096512 13504.453125 161.132401 68303.992188 163.111588 13224.373047 163.148911 6056.194336 167.085831 7822.854492 169.100784 53817.453125 171.116806 61838.160156 173.096115 5794.672363 173.132324 176507.984375 175.148148 11723.895508 177.127289 15367.34375 181.101547 10684.246094 183.116776 21445.638672 185.132431 53915.890625 186.139816 14354.145508 187.11142 19328.984375 187.147949 41314.921875 189.127167 16911.210938 195.117218 7758.522949 197.132751 38674.890625 199.147659 48533.871094 201.163773 11206.466797 203.142746 6628.123535 209.130432 10689.801758 211.148026 22932.087891 213.16362 35583.152344 215.143158 13694.94043 215.179581 9555.602539 223.147964 20512.066406 225.163727 13015.232422 227.179352 23145.847656 229.158752 7616.049316 229.195724 11358.798828 237.163925 16702.210938 239.178741 35257.082031 241.160202 7223.640137 251.179428 12177.69043 253.19516 34691.75 254.202469 6735.634766 255.171494 10307.483398 255.210297 493910.65625 256.213806 16060.463867 267.210449 38884.003906 269.226929 10305.695312 270.76059 6290.334961 273.220337 48577.449219 279.210052 47742.722656 285.220856 16043.264648 297.220825 82288.75 315.23053 53078.789062 333.242737 11441.933594 384.288269 41982.660156 390.297882 58480.316406 402.299957 14088.588867 404.313141 27518.947266 414.297943 16148.928711 432.307373 28423.458984 450.320038 588699.875 451.325439 8556.263672 468.281708 29698.787109 468.330963 691138.625 469.335602 11993.033203 END IONS BEGIN IONS TITLE=CCMSLIB00017426817 PEPMASS=497.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCCN)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-20(24(33)34)5-3-4-12-28/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=POXBMAAHRSSGHV-JMPKFGCPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426817 SCANS=320 53.260651 10578.645508 54.314041 5426.058594 55.261841 17375.199219 76.102966 4637.345703 84.081398 95884.875 91.054527 6045.887695 92.432571 4961.862793 92.551132 26152.923828 93.070267 9464.242188 95.085968 10710.042969 98.742851 5997.129395 105.070557 7427.898926 107.085869 7652.726562 107.830727 5026.257324 119.085892 10217.071289 121.101372 7061.882324 129.069839 9048.926758 130.086304 113187.148438 131.085587 11459.28125 133.101868 7622.947754 135.116501 7069.158203 143.086014 9612.541992 145.101303 35835.320312 147.113281 83205.742188 157.101471 15126.310547 159.117004 35756.742188 161.132248 11032.072266 169.101181 7405.785156 171.118103 8734.560547 173.13237 30962.589844 185.132645 15160.029297 187.111786 7430.860352 187.147385 6985.374512 213.163788 9474.566406 255.210373 63921.558594 279.210571 6821.787598 297.222412 8145.096191 302.469391 6393.330566 394.798737 4875.166504 419.326416 13563.544922 456.509186 5524.284668 479.347687 193150.015625 497.358185 339458.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017426818 PEPMASS=497.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCCN)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-20(24(33)34)5-3-4-12-28/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=POXBMAAHRSSGHV-JMPKFGCPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426818 SCANS=321 55.258968 10302.478516 55.261909 90083.953125 56.050461 5423.143555 67.054993 15075.963867 69.070717 7359.879883 79.054832 16699.722656 81.070442 24068.501953 83.086067 14817.918945 84.081398 315492.65625 91.054787 24380.533203 92.55426 20896.775391 93.070343 34775.265625 95.085762 43179.070312 104.300484 6901.864746 104.373062 6589.060547 105.070267 59767.484375 107.085831 40261.441406 109.065193 7477.751465 109.101044 35065.003906 117.069977 19862.724609 119.085701 50350.546875 121.101357 43732.714844 129.069946 18428.820312 129.102341 46315.164062 130.078857 8397.001953 130.086304 401517.28125 130.096237 16362.469727 131.085373 63199.707031 133.100937 51934.949219 134.650085 6943.080078 135.11676 32551.806641 143.085419 37118.972656 145.101105 137574.71875 147.113556 333378.625 149.132568 27105.021484 155.085327 18581.548828 157.101288 49008.074219 159.116669 141119.8125 161.132416 47730.199219 169.100845 40727.328125 171.116684 58336.570312 173.132492 149052.46875 175.147934 17005.933594 177.127151 13526.426758 181.101349 8686.041016 183.116959 17719.599609 185.13237 47082.195312 187.11174 20807.683594 187.147781 33903.863281 189.126602 13109.97168 189.16394 9662.053711 194.109406 9646.205078 197.132736 30254.779297 199.148346 41185.410156 201.128479 7881.850586 201.163773 10125.847656 211.147232 19303.396484 213.163925 27879.728516 215.145721 8003.349121 223.147491 16421.650391 225.16362 13244.634766 227.179825 16223.439453 229.194595 12997.771484 237.163422 8328.551758 239.179718 21906.509766 253.194519 19967.445312 255.210236 300843.6875 267.210693 12458.083984 273.220154 24524.306641 275.885803 7359.788086 279.210754 30868.291016 297.221191 33981.609375 315.232452 29059.597656 419.321564 10022.670898 452.335907 12372.68457 461.336365 12576.3125 471.171875 7771.580566 479.346588 140576.5625 480.331543 13017.508789 497.357849 1782580.0 498.3591 15543.253906 END IONS BEGIN IONS TITLE=CCMSLIB00017426819 PEPMASS=426.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCC(=O)O INCHI=InChI=1S/C23H39NO6/c1-21-7-5-14(26)9-13(21)3-4-15-16-6-8-23(30,18(12-25)24-11-19(28)29)22(16,2)10-17(27)20(15)21/h13-18,20,24-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14?,15-,16-,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=CMWSCUMXEFYVKT-PMDMYEQSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426819 SCANS=322 53.43251 3882.020752 57.46595 3884.637695 60.857792 4554.474609 61.02948 4751.604004 63.948681 4336.991699 74.158348 4281.052246 76.039864 22880.806641 76.166191 4828.439941 79.054947 5041.15625 81.070549 13778.606445 87.106972 4953.034668 91.05481 7543.365723 92.548576 7219.285645 92.554619 11509.542969 93.070374 15446.850586 95.086014 7204.666992 96.397041 5119.114746 96.777832 5300.613281 101.203217 4863.267578 104.376801 5091.081543 105.070221 20725.75 107.085716 21129.613281 109.101311 11300.286133 117.070267 8609.481445 119.085701 21094.470703 121.101212 14030.739258 129.069565 12320.433594 131.08577 24249.210938 133.101257 24061.435547 135.116913 21990.564453 143.085541 19785.808594 145.100952 66853.078125 147.116776 101700.695312 149.132523 12773.126953 154.296265 5139.86377 155.085419 8713.640625 157.101181 22992.197266 159.116684 66191.757812 161.132538 27121.535156 167.084503 6084.074219 169.100937 19680.048828 171.117203 25257.775391 173.132462 58738.425781 175.147675 6778.646484 183.116516 10616.53418 185.132492 19465.986328 187.147919 11849.318359 197.132492 11406.69043 199.148605 20790.882812 211.148849 6553.385742 213.164078 12517.790039 215.142807 11466.81543 223.148178 11444.569336 229.194016 6648.984375 239.17865 8957.150391 239.519669 5691.960938 251.179443 6968.797852 253.195618 14400.68457 253.405655 5975.080566 255.210403 236666.21875 267.209473 8700.9375 273.221619 34275.941406 279.210449 33586.460938 285.221313 5808.62207 297.221039 52137.878906 315.231201 47272.203125 333.241882 7849.764648 407.576599 5737.195801 408.274841 19265.640625 426.284271 243402.78125 426.342072 10161.955078 432.384674 5775.072266 441.787354 5463.974121 END IONS BEGIN IONS TITLE=CCMSLIB00017426820 PEPMASS=426.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCC(=O)O INCHI=InChI=1S/C23H39NO6/c1-21-7-5-14(26)9-13(21)3-4-15-16-6-8-23(30,18(12-25)24-11-19(28)29)22(16,2)10-17(27)20(15)21/h13-18,20,24-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14?,15-,16-,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=CMWSCUMXEFYVKT-PMDMYEQSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426820 SCANS=323 61.029171 5295.188965 67.054657 6376.456543 73.060028 4532.103516 76.040009 38784.691406 76.051239 83078.648438 76.229042 4832.583984 79.026253 5657.772949 79.054832 12066.164062 81.070534 27363.439453 83.085899 9614.459961 91.054672 16766.058594 92.553909 22630.601562 93.070129 21062.003906 95.085953 33055.894531 105.070091 42853.082031 106.013947 5682.811523 107.085861 30840.058594 109.101433 20610.910156 110.368591 4720.234375 115.441727 4774.108398 117.070038 17444.371094 119.085823 37770.996094 121.101379 38746.546875 129.070038 16105.688477 131.085342 59760.40625 133.101181 50266.515625 135.116837 33113.410156 141.069855 9914.9375 143.085007 34566.804688 145.101166 116437.414062 147.116776 154700.828125 149.132339 24366.244141 155.08548 19756.927734 157.100693 39419.496094 159.116898 114841.039062 161.132278 36360.511719 169.101059 35315.878906 171.116547 39431.628906 172.124146 6252.638184 173.132294 94982.476562 175.147919 18599.048828 177.127151 7128.395996 181.100098 6995.669434 183.11702 14341.210938 185.13208 37670.277344 187.11145 12880.145508 187.14801 20881.224609 189.127045 12803.211914 195.116318 8360.231445 197.131989 26114.425781 199.14827 40299.492188 201.163361 6446.193359 211.147797 11788.34375 213.163193 16484.669922 215.142929 11129.297852 217.403275 5043.61084 223.147797 12764.37207 225.16391 10008.277344 227.179977 13597.868164 229.19574 12758.22168 230.085999 5583.18457 237.164871 9366.15625 239.178925 22270.650391 251.177246 8422.723633 253.194946 14905.916016 255.210312 367893.03125 267.209808 23499.71875 273.104126 5427.62207 273.220642 43187.070312 279.209564 46643.027344 285.221161 9845.540039 297.220917 106660.460938 315.231537 64869.777344 333.24173 9532.056641 349.547241 5432.943848 380.830261 5342.668945 397.076233 5457.280273 408.276001 13561.842773 426.286224 357616.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426821 PEPMASS=483.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCN)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-24-9-7-16(30)12-15(24)5-6-17-18-8-10-26(34,25(18,2)13-20(31)22(17)24)21(14-29)28-19(23(32)33)4-3-11-27/h15-22,28-31,34H,3-14,27H2,1-2H3,(H,32,33)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=KQHSTJATVAAJKG-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426821 SCANS=324 61.58918 4635.87793 70.065826 24473.294922 87.055717 11123.8125 90.839417 5143.829102 92.547989 10918.768555 92.554329 15768.990234 95.08606 7023.180176 105.070198 8859.260742 105.450562 6405.38623 107.085991 10635.266602 116.033783 6371.958496 116.070747 33426.761719 119.085747 8985.896484 121.101219 8155.981934 131.085693 7609.54834 133.060593 70742.21875 133.100189 8013.11084 145.100922 14282.570312 147.116699 27610.126953 149.132355 6612.655273 149.353195 5587.095215 157.101074 9533.995117 159.11676 23176.634766 161.131973 6139.025391 171.115936 8562.21875 173.132568 23408.859375 176.057861 5062.884277 180.410934 5244.627441 187.148056 7622.142578 213.487915 6134.229492 213.901016 5065.76123 217.385696 5379.629883 234.911804 5513.351074 255.210632 48282.277344 399.436584 5230.758789 465.329407 28486.060547 483.294617 34833.328125 483.342743 77065.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426822 PEPMASS=497.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCCC(N)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-12-4-3-5-20(28)24(33)34/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=VFDOXRVJIXBSKW-JMPKFGCPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426822 SCANS=325 53.260651 10578.645508 54.314041 5426.058594 55.261841 17375.199219 76.102966 4637.345703 84.081398 95884.875 91.054527 6045.887695 92.432571 4961.862793 92.551132 26152.923828 93.070267 9464.242188 95.085968 10710.042969 98.742851 5997.129395 105.070557 7427.898926 107.085869 7652.726562 107.830727 5026.257324 119.085892 10217.071289 121.101372 7061.882324 129.069839 9048.926758 130.086304 113187.148438 131.085587 11459.28125 133.101868 7622.947754 135.116501 7069.158203 143.086014 9612.541992 145.101303 35835.320312 147.113281 83205.742188 157.101471 15126.310547 159.117004 35756.742188 161.132248 11032.072266 169.101181 7405.785156 171.118103 8734.560547 173.13237 30962.589844 185.132645 15160.029297 187.111786 7430.860352 187.147385 6985.374512 213.163788 9474.566406 255.210373 63921.558594 279.210571 6821.787598 297.222412 8145.096191 302.469391 6393.330566 394.798737 4875.166504 419.326416 13563.544922 456.509186 5524.284668 479.347687 193150.015625 497.358185 339458.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017426823 PEPMASS=497.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCCC(N)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-25-10-8-17(31)13-16(25)6-7-18-19-9-11-27(35,26(19,2)14-21(32)23(18)25)22(15-30)29-12-4-3-5-20(28)24(33)34/h16-23,29-32,35H,3-15,28H2,1-2H3,(H,33,34)/t16?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=VFDOXRVJIXBSKW-JMPKFGCPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426823 SCANS=326 55.258968 10302.478516 55.261909 90083.953125 56.050461 5423.143555 67.054993 15075.963867 69.070717 7359.879883 79.054832 16699.722656 81.070442 24068.501953 83.086067 14817.918945 84.081398 315492.65625 91.054787 24380.533203 92.55426 20896.775391 93.070343 34775.265625 95.085762 43179.070312 104.300484 6901.864746 104.373062 6589.060547 105.070267 59767.484375 107.085831 40261.441406 109.065193 7477.751465 109.101044 35065.003906 117.069977 19862.724609 119.085701 50350.546875 121.101357 43732.714844 129.069946 18428.820312 129.102341 46315.164062 130.078857 8397.001953 130.086304 401517.28125 130.096237 16362.469727 131.085373 63199.707031 133.100937 51934.949219 134.650085 6943.080078 135.11676 32551.806641 143.085419 37118.972656 145.101105 137574.71875 147.113556 333378.625 149.132568 27105.021484 155.085327 18581.548828 157.101288 49008.074219 159.116669 141119.8125 161.132416 47730.199219 169.100845 40727.328125 171.116684 58336.570312 173.132492 149052.46875 175.147934 17005.933594 177.127151 13526.426758 181.101349 8686.041016 183.116959 17719.599609 185.13237 47082.195312 187.11174 20807.683594 187.147781 33903.863281 189.126602 13109.97168 189.16394 9662.053711 194.109406 9646.205078 197.132736 30254.779297 199.148346 41185.410156 201.128479 7881.850586 201.163773 10125.847656 211.147232 19303.396484 213.163925 27879.728516 215.145721 8003.349121 223.147491 16421.650391 225.16362 13244.634766 227.179825 16223.439453 229.194595 12997.771484 237.163422 8328.551758 239.179718 21906.509766 253.194519 19967.445312 255.210236 300843.6875 267.210693 12458.083984 273.220154 24524.306641 275.885803 7359.788086 279.210754 30868.291016 297.221191 33981.609375 315.232452 29059.597656 419.321564 10022.670898 452.335907 12372.68457 461.336365 12576.3125 471.171875 7771.580566 479.346588 140576.5625 480.331543 13017.508789 497.357849 1782580.0 498.3591 15543.253906 END IONS BEGIN IONS TITLE=CCMSLIB00017426824 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-24(29)30-11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H,35,36)(H3,29,30,31)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=FSXOYRQSQALPJY-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426824 SCANS=327 58.373699 47470.617188 59.38224 5084.928223 60.056339 20913.6875 65.675499 5335.781738 70.062248 10081.623047 70.065887 147525.0 72.081512 51931.273438 75.986649 5250.853027 80.248718 4897.821289 81.070633 6963.023438 92.548286 13567.461914 92.554413 22636.376953 95.085663 7298.90332 97.076439 25651.53125 105.070038 12734.962891 107.08577 7834.387695 109.101257 7346.806641 112.087288 71379.484375 114.102829 154995.234375 115.01825 5622.612793 116.070847 136486.78125 119.085289 13908.884766 121.100899 6455.898438 129.069351 7063.085449 130.097443 79358.226562 131.085556 17292.183594 131.377106 5922.539062 133.101028 7583.336914 145.101074 25544.3125 147.11644 43745.742188 157.100601 13991.382812 158.092361 172642.40625 159.116547 36274.515625 161.13269 8375.143555 173.132294 31297.324219 175.119171 38082.015625 187.148224 7267.671387 201.697632 8903.212891 255.210693 54306.039062 273.220551 8055.981445 297.223236 7992.604004 336.979706 6257.580078 404.315582 7434.513672 422.32666 45531.5 448.304779 22870.390625 463.363922 9532.907227 466.316162 101556.03125 479.362549 8774.611328 481.373627 21998.359375 507.350861 56020.417969 525.363953 890062.6875 526.367249 19358.783203 END IONS BEGIN IONS TITLE=CCMSLIB00017426825 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-24(29)30-11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H,35,36)(H3,29,30,31)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=FSXOYRQSQALPJY-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426825 SCANS=328 51.812611 6632.492188 58.37059 10045.612305 58.373711 34136.226562 60.056469 9107.956055 70.065887 89539.695312 72.081337 29455.347656 81.070328 7614.068359 92.551361 28297.890625 93.070267 9254.115234 95.085938 10394.486328 97.076492 12101.536133 103.60598 5479.297363 105.07029 8795.500977 107.085991 7166.944824 112.087044 42372.472656 114.102867 88756.789062 115.08709 7902.890625 116.070862 85905.171875 119.085693 16297.146484 119.463478 4991.062012 121.101517 13179.241211 125.499298 5170.216309 129.070038 6764.428223 130.097473 41326.710938 131.085571 15537.557617 135.116348 5789.753906 140.080994 6853.338867 142.046646 4885.373047 143.086105 7234.316895 145.101028 35483.636719 147.116638 38088.226562 149.132141 9431.114258 157.10173 12643.332031 158.092484 111328.835938 158.104919 11128.692383 159.116898 38960.078125 161.132248 11310.349609 169.102081 6437.15332 171.117172 10323.546875 173.132599 40700.6875 185.132782 10887.355469 187.148422 9661.920898 211.147034 12470.976562 213.164047 8623.780273 225.616287 6600.656738 244.332947 7493.59668 255.210907 53487.511719 357.693665 5931.84082 422.327576 43173.679688 466.315155 151200.8125 507.352966 6463.812988 525.364014 610133.875 526.367798 16474.853516 END IONS BEGIN IONS TITLE=CCMSLIB00017426826 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=RGCOJAJRSFQESN-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426826 SCANS=329 51.810379 61511.121094 51.812752 188091.125 54.448021 29426.09375 56.050781 29667.011719 61.2981 32355.814453 64.566261 33152.421875 70.065887 438498.03125 79.054688 71708.75 81.070503 104691.609375 83.085869 33117.621094 90.037399 53632.265625 91.054657 64386.007812 92.553932 178827.515625 93.070427 143489.578125 95.0858 153747.609375 101.374336 32421.494141 105.070358 143129.4375 107.0858 137143.96875 109.101303 111777.820312 116.070824 1430325.875 117.069717 53880.523438 118.031914 68543.195312 118.086433 98599.726562 119.085861 141296.515625 121.101257 113960.976562 128.067566 38678.65625 131.085663 224243.109375 133.101166 151734.890625 135.116959 108786.164062 142.075516 41990.5 143.085297 113959.898438 143.159698 36949.347656 145.100922 420236.84375 147.116638 515672.15625 149.132385 69776.789062 155.085663 97093.5 157.101395 193516.609375 159.116714 474915.375 161.13266 219093.390625 169.101776 119566.421875 171.116821 166704.265625 173.132431 389996.4375 181.101379 48529.84375 183.117172 99855.875 185.132172 195683.640625 187.111908 44831.867188 187.147919 79548.15625 188.074951 37012.132812 197.132507 121075.875 199.148239 161677.140625 200.958679 39982.84375 211.147583 98404.757812 213.163864 98080.34375 225.163651 51214.96875 229.195862 40585.996094 237.163254 64421.117188 239.180435 97815.179688 240.221405 36457.585938 253.193939 81703.015625 255.21048 754825.75 267.211395 135931.046875 273.223175 46251.496094 279.210236 79036.03125 295.206207 49055.285156 297.219177 81673.554688 313.217407 65964.21875 315.232666 43957.722656 345.461182 38656.25 382.273621 98106.109375 388.285034 388690.4375 400.285126 242493.9375 402.298309 90926.796875 412.28479 78090.820312 430.296326 258466.875 448.305115 2843131.75 466.315887 3770006.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426827 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=RGCOJAJRSFQESN-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426827 SCANS=330 51.81271 198374.84375 52.446251 27367.275391 61.029049 35405.800781 63.369228 28123.154297 67.055008 39861.386719 70.065849 505049.90625 70.662727 26702.808594 79.054893 43299.042969 81.070534 212163.375 83.086052 58089.273438 91.054848 55786.523438 92.549797 139502.703125 93.070343 146226.78125 95.085892 221528.421875 105.069977 239550.90625 106.34819 37578.636719 107.085678 188084.171875 109.101486 119321.617188 112.022903 39248.054688 116.062263 33970.976562 116.070778 1982460.625 116.079117 73293.734375 117.070053 51583.625 119.085854 196772.546875 120.802963 33526.605469 121.101334 190982.296875 123.080643 45908.445312 125.124268 32789.441406 129.069962 97306.0625 131.085342 281136.28125 133.100983 156706.46875 135.116791 166032.4375 142.077942 49170.183594 143.085251 182737.390625 145.101105 551008.625 147.116669 749643.125 149.132645 160406.1875 154.086227 52882.574219 155.085526 66945.875 157.100815 296808.0625 159.116623 642942.8125 161.132538 231113.171875 162.766388 36910.734375 169.100845 166544.578125 171.116684 198665.828125 173.132095 526979.25 175.148178 50143.792969 181.101669 53794.578125 183.116913 105883.351562 185.132248 226438.421875 187.111374 57485.230469 187.147766 113690.75 195.117294 56895.492188 197.132202 146547.015625 199.148468 160667.09375 211.147858 72966.125 213.163513 188723.234375 215.143585 55116.738281 223.147583 70520.140625 225.163818 89154.851562 227.179382 72803.226562 237.163345 49760.382812 239.179337 86605.570312 253.195404 113025.359375 255.210129 941146.0 267.210327 141758.265625 269.225342 50450.476562 273.221375 65274.121094 279.210236 90544.507812 297.221008 118408.695312 347.737854 43881.9375 382.272919 192727.0625 386.266815 162589.703125 388.284393 534833.0625 400.285583 278539.5625 402.299652 155859.5625 412.284058 199564.078125 430.294342 384110.46875 448.304962 4198788.5 449.312469 84744.1875 466.315552 3690950.25 467.320435 75643.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017426828 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=RGCOJAJRSFQESN-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426828 SCANS=331 51.81279 30340.28125 55.845509 4693.864746 56.020199 4123.235352 59.640652 4888.573242 60.333801 4055.26709 60.51284 4159.589844 70.065857 67726.390625 79.054863 6885.431641 81.070671 11374.310547 91.054733 6321.92334 92.55024 22188.490234 93.070023 9098.179688 95.086189 10352.03125 105.070442 17563.931641 107.085808 11342.279297 116.0709 172691.1875 119.085861 17728.234375 121.101509 10648.821289 131.085724 15218.564453 133.101151 13012.084961 135.117111 11612.033203 143.085342 5652.867188 145.101227 36813.488281 147.116837 49926.84375 157.101501 10265.24707 159.11705 44287.234375 161.132263 11683.957031 169.100952 12534.438477 171.116638 9335.740234 173.132736 30570.857422 185.13327 15232.435547 187.147537 8999.140625 199.148254 11889.479492 201.16478 5900.63623 211.150452 5878.606445 213.163773 6969.822266 255.210403 66057.351562 267.208893 6103.111816 273.220764 6178.203125 297.221619 9855.304688 448.305145 31376.207031 466.316162 605632.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426829 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO6/c1-24-9-7-16(29)12-15(24)5-6-17-18-8-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-11-3-4-19(27)23(31)32/h15-22,28-30,33H,3-14H2,1-2H3,(H,31,32)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=RGCOJAJRSFQESN-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426829 SCANS=332 51.812771 364404.90625 54.24139 30480.056641 59.812328 30163.876953 66.006462 32111.539062 67.054893 66431.289062 70.062218 48515.1875 70.065887 708791.3125 79.05484 36732.160156 81.070587 88990.84375 82.499657 36938.804688 90.401543 34538.132812 91.054649 79667.742188 92.548363 113912.132812 92.554939 168795.609375 93.070358 106696.945312 95.085907 154504.546875 99.331291 34182.828125 99.93409 33522.242188 105.070137 217722.734375 107.085869 136900.96875 109.101677 109082.25 112.735336 41406.871094 116.070892 2126877.75 117.070099 68062.171875 119.085823 134321.796875 119.836647 33438.421875 121.101486 137271.84375 129.069382 56132.199219 131.085861 188422.640625 133.101273 159458.1875 135.117035 187651.90625 143.085709 92475.226562 143.584595 32217.589844 145.100998 386771.53125 146.251877 35117.519531 146.264313 35355.972656 147.116821 617114.5 149.13266 87597.195312 157.101166 161723.46875 159.116821 466511.9375 161.096222 40904.8125 161.132797 155493.515625 166.510773 34389.921875 169.101273 142965.828125 171.117035 196129.140625 173.132278 354113.96875 175.149658 36349.308594 177.127075 61459.503906 183.116943 69378.929688 185.132614 81533.734375 187.148682 66758.15625 189.127731 50303.238281 197.132355 94066.328125 199.148636 99458.53125 209.13472 35789.273438 211.148514 59639.410156 213.163956 85609.5625 227.179932 44693.238281 239.179764 93101.726562 253.19519 83033.164062 255.183975 58462.246094 255.210342 920225.3125 255.235504 53059.175781 267.210175 41314.597656 273.221649 72926.851562 279.210815 118676.929688 297.220764 115883.617188 315.231232 75889.960938 388.285797 46569.226562 430.293884 57918.980469 448.304932 934867.875 449.311981 43299.507812 466.31601 7159669.5 467.318848 118647.914062 END IONS BEGIN IONS TITLE=CCMSLIB00017426830 PEPMASS=483.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_tetrahydrocortisol (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NCCCC(N)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-24-9-7-16(30)12-15(24)5-6-17-18-8-10-26(34,25(18,2)13-20(31)22(17)24)21(14-29)28-11-3-4-19(27)23(32)33/h15-22,28-31,34H,3-14,27H2,1-2H3,(H,32,33)/t15?,16?,17-,18-,19?,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=RZWUMHWPLBMREH-PQYHDPSMSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426830 SCANS=333 61.58918 4635.87793 70.065826 24473.294922 87.055717 11123.8125 90.839417 5143.829102 92.547989 10918.768555 92.554329 15768.990234 95.08606 7023.180176 105.070198 8859.260742 105.450562 6405.38623 107.085991 10635.266602 116.033783 6371.958496 116.070747 33426.761719 119.085747 8985.896484 121.101219 8155.981934 131.085693 7609.54834 133.060593 70742.21875 133.100189 8013.11084 145.100922 14282.570312 147.116699 27610.126953 149.132355 6612.655273 149.353195 5587.095215 157.101074 9533.995117 159.11676 23176.634766 161.131973 6139.025391 171.115936 8562.21875 173.132568 23408.859375 176.057861 5062.884277 180.410934 5244.627441 187.148056 7622.142578 213.487915 6134.229492 213.901016 5065.76123 217.385696 5379.629883 234.911804 5513.351074 255.210632 48282.277344 399.436584 5230.758789 465.329407 28486.060547 483.294617 34833.328125 483.342743 77065.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426831 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31(24(29)30)11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H3,29,30)(H,35,36)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=MSRJDQWOULGRMU-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426831 SCANS=334 58.373699 47470.617188 59.38224 5084.928223 60.056339 20913.6875 65.675499 5335.781738 70.062248 10081.623047 70.065887 147525.0 72.081512 51931.273438 75.986649 5250.853027 80.248718 4897.821289 81.070633 6963.023438 92.548286 13567.461914 92.554413 22636.376953 95.085663 7298.90332 97.076439 25651.53125 105.070038 12734.962891 107.08577 7834.387695 109.101257 7346.806641 112.087288 71379.484375 114.102829 154995.234375 115.01825 5622.612793 116.070847 136486.78125 119.085289 13908.884766 121.100899 6455.898438 129.069351 7063.085449 130.097443 79358.226562 131.085556 17292.183594 131.377106 5922.539062 133.101028 7583.336914 145.101074 25544.3125 147.11644 43745.742188 157.100601 13991.382812 158.092361 172642.40625 159.116547 36274.515625 161.13269 8375.143555 173.132294 31297.324219 175.119171 38082.015625 187.148224 7267.671387 201.697632 8903.212891 255.210693 54306.039062 273.220551 8055.981445 297.223236 7992.604004 336.979706 6257.580078 404.315582 7434.513672 422.32666 45531.5 448.304779 22870.390625 463.363922 9532.907227 466.316162 101556.03125 479.362549 8774.611328 481.373627 21998.359375 507.350861 56020.417969 525.363953 890062.6875 526.367249 19358.783203 END IONS BEGIN IONS TITLE=CCMSLIB00017426832 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31(24(29)30)11-3-4-19(28)23(35)36/h15-22,32-34,37H,3-14,28H2,1-2H3,(H3,29,30)(H,35,36)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=MSRJDQWOULGRMU-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426832 SCANS=335 51.812611 6632.492188 58.37059 10045.612305 58.373711 34136.226562 60.056469 9107.956055 70.065887 89539.695312 72.081337 29455.347656 81.070328 7614.068359 92.551361 28297.890625 93.070267 9254.115234 95.085938 10394.486328 97.076492 12101.536133 103.60598 5479.297363 105.07029 8795.500977 107.085991 7166.944824 112.087044 42372.472656 114.102867 88756.789062 115.08709 7902.890625 116.070862 85905.171875 119.085693 16297.146484 119.463478 4991.062012 121.101517 13179.241211 125.499298 5170.216309 129.070038 6764.428223 130.097473 41326.710938 131.085571 15537.557617 135.116348 5789.753906 140.080994 6853.338867 142.046646 4885.373047 143.086105 7234.316895 145.101028 35483.636719 147.116638 38088.226562 149.132141 9431.114258 157.10173 12643.332031 158.092484 111328.835938 158.104919 11128.692383 159.116898 38960.078125 161.132248 11310.349609 169.102081 6437.15332 171.117172 10323.546875 173.132599 40700.6875 185.132782 10887.355469 187.148422 9661.920898 211.147034 12470.976562 213.164047 8623.780273 225.616287 6600.656738 244.332947 7493.59668 255.210907 53487.511719 357.693665 5931.84082 422.327576 43173.679688 466.315155 151200.8125 507.352966 6463.812988 525.364014 610133.875 526.367798 16474.853516 END IONS BEGIN IONS TITLE=CCMSLIB00017426833 PEPMASS=516.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H45NO6/c1-28-12-10-20(33)15-19(28)8-9-21-22-11-13-30(37,29(22,2)16-24(34)26(21)28)25(17-32)31-23(27(35)36)14-18-6-4-3-5-7-18/h3-7,19-26,31-34,37H,8-17H2,1-2H3,(H,35,36)/t19?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1 INCHIAUX=YAWLRXDFXGPUIR-OYELLGLNSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426833 SCANS=336 54.31345 16314.241211 55.05513 30851.556641 55.366459 31827.882812 55.3689 79621.226562 57.366989 33540.359375 57.37001 294333.21875 67.054871 100619.960938 69.070412 35874.96875 77.039177 22797.488281 79.054962 107187.664062 81.070534 251511.015625 83.085983 97900.640625 91.054604 192706.265625 92.552292 110489.539062 93.070412 291222.71875 95.086067 331590.0625 101.059967 24406.455078 103.054207 127469.4375 105.070137 480265.71875 107.049393 58287.882812 107.085854 374573.9375 109.064583 33023.1875 109.101433 224710.234375 115.054443 32542.515625 117.070084 158644.484375 119.085701 372335.4375 120.080902 4345878.5 121.084419 23756.84375 121.101379 359039.8125 123.080254 79722.273438 123.11718 44275.351562 128.062332 40692.5 129.069809 172400.484375 129.07869 32559.533203 131.048843 142955.15625 131.085358 421089.71875 133.10112 439059.4375 135.080414 24255.699219 135.116669 372094.03125 141.069763 57990.765625 142.077728 46554.601562 143.085541 292904.46875 144.093002 64776.984375 145.091568 21328.814453 145.101013 1101739.375 147.079712 27579.960938 147.104538 36840.105469 147.116699 1762272.625 149.059982 151705.859375 149.095932 36952.179688 149.132416 272098.90625 154.077133 38076.347656 155.085281 128223.414062 156.093185 26592.039062 157.101181 496140.09375 159.116653 1213481.125 160.688995 21838.986328 161.095688 80789.242188 161.132263 422834.5 163.111694 41956.398438 163.148636 23176.519531 166.086121 4615489.0 167.088272 49414.957031 168.092667 30566.828125 169.101089 344337.03125 171.116516 394554.03125 172.124557 32486.544922 173.132324 1025436.4375 175.111816 65352.28125 175.14743 62134.34375 177.127213 128205.0625 181.100494 42601.085938 182.109528 27868.779297 183.116608 199740.140625 184.125412 26372.576172 185.132339 358644.96875 186.139801 74006.164062 187.112106 172426.171875 187.127426 24936.261719 187.132843 30923.039062 187.147812 229471.71875 189.127411 86785.6875 189.163605 45261.285156 195.116516 83934.429688 197.132401 216036.171875 199.147903 285918.96875 201.126709 48184.785156 201.163467 84446.953125 203.14328 51091.363281 209.132492 96223.890625 211.148087 169634.625 213.163605 290003.46875 215.142776 73830.25 215.179321 46534.917969 223.148636 118675.796875 225.163406 80617.007812 227.179352 137546.78125 229.158417 39761.417969 229.194931 98199.9375 233.152512 24544.232422 237.16423 135136.59375 239.17897 229336.875 241.158203 38791.355469 241.194916 41897.277344 251.178986 61285.015625 253.194534 206207.28125 254.202393 34437.921875 255.210266 2986126.75 267.210693 149714.53125 269.226227 86228.84375 273.220947 336530.0 279.210663 353782.53125 285.221527 83947.398438 297.220886 508250.78125 311.332397 24183.294922 315.230774 302906.03125 317.550659 24777.292969 333.242615 76568.335938 432.291229 51350.816406 438.298767 82109.609375 444.289307 27991.140625 450.046631 23345.472656 450.298706 40725.9375 452.316833 45496.546875 480.308807 108729.617188 498.244995 48584.109375 498.320831 1386012.5 498.375153 21952.507812 499.322327 27489.939453 516.33136 5692555.5 517.335693 180793.140625 END IONS BEGIN IONS TITLE=CCMSLIB00017426834 PEPMASS=516.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H45NO6/c1-28-12-10-20(33)15-19(28)8-9-21-22-11-13-30(37,29(22,2)16-24(34)26(21)28)25(17-32)31-23(27(35)36)14-18-6-4-3-5-7-18/h3-7,19-26,31-34,37H,8-17H2,1-2H3,(H,35,36)/t19?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1 INCHIAUX=YAWLRXDFXGPUIR-OYELLGLNSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426834 SCANS=337 55.67149 4795.04834 57.37009 45043.191406 57.438419 5039.199707 67.055054 9303.413086 69.070251 6201.806641 73.962357 5477.573242 74.993279 5284.361816 77.002319 5653.646484 78.064171 6046.046875 79.055107 12222.077148 81.070457 28128.841797 83.085876 9670.385742 85.364449 5705.628418 91.054779 18182.976562 92.551826 27846.621094 93.070427 30907.714844 95.086037 29786.546875 103.05455 18612.162109 105.070251 45540.453125 107.049583 6654.976074 107.085953 43123.390625 109.101349 19978.521484 117.070183 25167.019531 117.503616 6077.742188 119.08577 42491.289062 120.080978 586017.6875 121.101463 32961.089844 128.061737 6558.338867 128.671524 6089.041992 129.070099 20070.207031 131.04924 18496.755859 131.085495 43295.609375 133.101486 47012.644531 135.116882 26689.376953 143.085831 35569.773438 145.101135 121557.0625 147.116791 182528.6875 149.059906 18361.126953 149.132401 22696.125 155.08606 11005.905273 157.101395 50537.632812 159.116806 136746.140625 161.132889 41545.175781 166.086212 542570.9375 169.100662 40427.800781 171.116989 41003.335938 173.132431 116523.367188 173.144958 4784.905273 175.147522 7576.829102 183.116928 14178.733398 185.132629 36376.992188 187.112289 9214.194336 187.148102 21451.105469 189.127014 11162.573242 197.132416 23396.191406 199.147995 37786.183594 209.132492 7586.505859 211.148834 16843.769531 213.164291 10551.239258 215.142929 9139.395508 215.178726 8199.197266 223.148972 14158.862305 225.163528 7935.334961 229.195557 12365.277344 237.164139 12932.644531 239.17952 26440.019531 251.179443 7710.335938 253.195145 19887.210938 255.21051 304203.375 267.210541 13138.72168 269.224884 7253.47168 273.221344 36304.269531 279.210663 34514.113281 285.220459 9930.893555 297.220367 32465.710938 315.232086 24027.9375 516.25177 15439.379883 516.331726 833237.0625 517.330261 30437.007812 END IONS BEGIN IONS TITLE=CCMSLIB00017426835 PEPMASS=470.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C25H43NO7/c1-13(28)21(22(31)32)26-19(12-27)25(33)9-7-17-16-5-4-14-10-15(29)6-8-23(14,2)20(16)18(30)11-24(17,25)3/h13-21,26-30,33H,4-12H2,1-3H3,(H,31,32)/t13?,14?,15?,16-,17-,18?,19?,20+,21?,23-,24-,25-/m0/s1 INCHIAUX=RNFWBOZKMHEYHD-UNCNEGAOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426835 SCANS=338 66.241432 4244.123535 74.060562 9379.610352 75.939758 4634.699707 81.070473 9490.808594 82.058357 5474.261719 92.549713 13206.714844 92.555603 9946.560547 93.070251 6118.332031 95.086212 15445.003906 102.055473 12926.349609 105.069977 9520.392578 107.085747 7322.914062 118.032333 6450.59375 119.085953 9260.9375 120.028091 7841.147949 120.065567 58512.292969 121.101227 15903.960938 129.069656 5207.123047 131.085205 6900.949219 132.088455 5799.933594 133.101303 14334.735352 135.116852 7564.211914 143.085205 9743.195312 145.101074 27204.378906 147.117004 48735.5625 148.119598 7003.473145 149.132523 7751.675293 157.101303 13559.232422 159.116272 36232.730469 161.131775 11169.619141 169.101242 13119.722656 171.116791 15910.444336 173.132675 39243.125 185.132431 7556.239258 187.147873 11224.416992 197.132309 14866.020508 199.14772 11626.776367 211.146637 7771.35498 213.162903 7515.563965 253.194901 11219.984375 255.210434 126715.90625 256.213104 22712.470703 257.216034 25624.462891 267.210632 9549.508789 273.220001 20224.494141 279.209259 9901.677734 281.21994 7473.038574 285.220093 5824.568848 297.220856 26832.349609 315.231537 20492.072266 330.32489 7465.934082 386.268707 7382.63623 392.276794 9439.544922 416.279572 8483.457031 452.299927 175669.609375 470.276428 73141.539062 470.309326 85494.609375 474.019867 5657.74707 746.435486 5981.351074 END IONS BEGIN IONS TITLE=CCMSLIB00017426836 PEPMASS=470.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C25H43NO7/c1-13(28)21(22(31)32)26-19(12-27)25(33)9-7-17-16-5-4-14-10-15(29)6-8-23(14,2)20(16)18(30)11-24(17,25)3/h13-21,26-30,33H,4-12H2,1-3H3,(H,31,32)/t13?,14?,15?,16-,17-,18?,19?,20+,21?,23-,24-,25-/m0/s1 INCHIAUX=RNFWBOZKMHEYHD-UNCNEGAOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426836 SCANS=339 50.97617 3808.791016 52.105289 4363.269531 52.256489 7165.086914 68.425018 4489.220703 69.117607 5065.67041 74.060677 12986.608398 81.070679 5543.467285 92.548233 12267.696289 92.554764 25622.615234 95.085701 7889.03125 102.054977 8402.522461 105.070419 14278.119141 107.08535 7763.571289 117.070068 5792.368652 119.085472 5622.015625 120.065781 47379.6875 129.069641 9681.5 131.085541 9090.204102 133.100967 9178.775391 135.117538 7439.259277 143.085251 6648.626465 145.101105 22028.455078 147.116852 36571.207031 155.085449 7418.311035 157.10112 10907.847656 159.11676 21838.064453 161.132812 7151.005859 169.1008 7705.762695 171.117126 8139.927246 173.132126 17939.720703 176.51532 5352.519043 197.131805 5978.450195 229.196106 7171.185059 255.210693 65743.320312 279.211304 6035.955078 297.220276 9787.379883 315.231537 12806.740234 328.517395 5697.655762 400.384521 5408.474609 406.107178 6147.606934 470.310852 167817.140625 END IONS BEGIN IONS TITLE=CCMSLIB00017426837 PEPMASS=440.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C24H41NO6/c1-13(21(29)30)25-19(12-26)24(31)9-7-17-16-5-4-14-10-15(27)6-8-22(14,2)20(16)18(28)11-23(17,24)3/h13-20,25-28,31H,4-12H2,1-3H3,(H,29,30)/t13?,14?,15?,16-,17-,18?,19?,20+,22-,23-,24-/m0/s1 INCHIAUX=VEHYIJOMYASSQM-RFKJNFFVSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426837 SCANS=340 61.27227 4479.79541 61.937649 4292.45166 61.948471 4744.598145 64.941254 4503.075195 71.900551 4678.609863 81.070557 6629.423828 89.145111 4851.143555 90.049957 4942.744141 90.055252 26479.392578 92.553413 26168.087891 93.07061 5094.289551 95.086014 4635.804688 105.069946 6881.268066 107.085472 7905.65918 113.01059 4539.782715 121.10199 6213.283691 131.085419 5789.218262 133.101181 8557.111328 140.648758 5193.13916 145.100876 22084.28125 147.116547 33695.988281 159.116592 19009.162109 161.132477 7218.790039 173.132217 19565.5625 178.887802 4825.461426 185.13295 6387.414062 199.147491 6544.668945 253.195007 6969.799805 255.210464 67219.570312 273.221069 10799.080078 279.211029 7766.775879 297.220825 13738.116211 315.230804 11092.908203 440.299774 162231.078125 END IONS BEGIN IONS TITLE=CCMSLIB00017426838 PEPMASS=440.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C24H41NO6/c1-13(21(29)30)25-19(12-26)24(31)9-7-17-16-5-4-14-10-15(27)6-8-22(14,2)20(16)18(28)11-23(17,24)3/h13-20,25-28,31H,4-12H2,1-3H3,(H,29,30)/t13?,14?,15?,16-,17-,18?,19?,20+,22-,23-,24-/m0/s1 INCHIAUX=VEHYIJOMYASSQM-RFKJNFFVSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426838 SCANS=341 81.070503 6936.717773 90.055511 38790.476562 92.552208 30271.746094 103.661118 5807.34375 105.070267 9952.474609 119.085098 13254.654297 121.101578 9355.919922 131.08577 15123.036133 133.100815 13571.485352 134.68219 5472.333496 135.116577 7217.113281 145.101303 33472.007812 146.099686 6282.207031 147.116714 55621.804688 157.101196 10173.106445 159.116699 38557.417969 161.132141 11701.967773 169.100861 6339.931152 171.11676 7047.977051 173.132141 31416.505859 185.13295 6436.430176 187.112762 6776.448242 194.479218 5270.914062 199.148041 14142.09375 213.164337 9863.389648 216.629837 5066.67627 229.159836 5722.607422 229.194397 5939.51123 239.178848 5458.530273 253.194168 7838.694336 255.210449 149735.921875 255.235992 10035.320312 267.210907 7361.240723 271.205444 6251.125488 273.221252 20247.527344 279.210999 18752.867188 297.221344 26822.142578 312.594238 5742.061035 315.231415 19541.900391 399.175598 8411.112305 440.236359 8529.261719 440.300171 308796.9375 441.306366 6626.053223 673.52832 6382.399414 END IONS BEGIN IONS TITLE=CCMSLIB00017426839 PEPMASS=483.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1 INCHIAUX=VLUYFSVFXUZAHS-FGMROQIOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426839 SCANS=342 51.911789 3953.046631 53.636429 3935.125732 53.700481 9383.503906 68.107361 4459.254883 74.024643 12468.262695 81.08503 4790.150879 87.055946 43296.136719 91.06739 4671.09668 92.551399 24965.910156 93.070541 7017.456543 95.085983 7471.996582 95.202057 5447.609863 99.841766 4684.658203 105.070107 10809.700195 107.085892 8248.365234 116.034363 15006.263672 119.085869 11449.697266 121.101669 6026.367676 129.070129 8990.669922 131.085312 12912.120117 133.06076 185048.6875 133.101273 14294.739258 135.116348 8462.912109 145.101257 25663.748047 147.116592 45448.457031 149.132202 6619.270508 157.10112 15005.586914 159.116821 23010.646484 161.133026 7384.426758 169.100922 7245.572266 171.116577 8827.099609 173.132156 26714.427734 177.64624 5521.505371 185.131958 6707.393555 187.148621 6381.29248 199.147858 7211.108398 213.162567 6894.853516 239.178253 7746.133301 253.195267 8061.080078 255.210175 71481.3125 273.220856 7216.828613 279.211365 9636.945312 297.220123 9976.37207 315.230347 6206.224609 424.268677 8429.62207 429.488007 6370.621582 465.29364 22859.953125 483.305725 213852.734375 END IONS BEGIN IONS TITLE=CCMSLIB00017426840 PEPMASS=483.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1 INCHIAUX=VLUYFSVFXUZAHS-FGMROQIOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426840 SCANS=343 87.055733 10848.004883 92.55407 25230.214844 107.086052 5976.557617 121.10144 6460.748535 127.627136 4881.76416 131.085739 8873.34375 133.060669 62257.425781 134.044754 15374.518555 135.116837 8134.662598 136.348129 5760.065918 143.084885 5290.817383 145.101318 20703.099609 147.116837 30611.193359 157.100845 5794.536621 159.116806 21834.953125 173.13237 15532.748047 197.131653 5864.609863 199.147934 9312.1875 211.148056 7012.941406 215.144623 5276.818359 243.060242 4725.244141 255.210251 51819.910156 267.211273 6635.568848 279.210663 11395.737305 295.205963 5626.441895 297.222137 9208.933594 304.569611 6210.275879 333.793274 5707.829102 436.743042 5032.125977 442.96936 5679.980957 447.283661 6954.523926 465.295563 92570.523438 466.27771 21115.25 483.306458 63377.433594 484.288727 7340.358398 719.388184 8393.722656 818.498718 5775.17334 END IONS BEGIN IONS TITLE=CCMSLIB00017426841 PEPMASS=483.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C25H42N2O7/c1-23-7-5-14(29)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(30)21(15)23)19(12-28)27-17(22(32)33)10-20(26)31/h13-19,21,27-30,34H,3-12H2,1-2H3,(H2,26,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1 INCHIAUX=VLUYFSVFXUZAHS-FGMROQIOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426841 SCANS=344 52.79343 4392.820801 53.700352 19457.644531 53.70446 5592.851562 61.780361 5085.053711 69.906097 4588.502441 70.06562 15691.818359 71.245338 4677.3125 74.02388 9407.960938 81.070343 10497.899414 82.04612 5414.618652 83.085602 6572.578613 87.055862 43927.539062 88.022057 52098.859375 88.039627 7713.526367 92.55098 35441.460938 93.069939 15624.174805 95.085426 15182.398438 105.069527 24788.023438 107.085098 22139.773438 109.100983 11716.205078 110.001068 6256.055664 116.033997 11253.87207 116.070267 21836.59375 117.069878 10082.179688 119.085167 18796.164062 121.100731 22511.097656 129.069397 7252.848145 131.084717 23287.140625 133.06076 244043.65625 133.100479 16284.72168 135.116211 7167.083496 143.084579 10388.775391 145.101242 62423.816406 147.106125 6352.001953 147.116699 80712.59375 149.132278 10990.183594 154.048965 21630.550781 154.638245 5745.324707 157.100357 21378.263672 159.035156 5744.79834 159.116867 59948.519531 161.131622 17163.138672 169.09996 15349.717773 171.115829 23292.908203 173.13237 56907.164062 175.14679 6184.384277 183.115921 9376.654297 185.131195 18637.023438 187.11113 6691.05127 187.146667 7944.175293 195.116028 6705.119629 197.131775 12656.930664 199.145813 17288.898438 209.130646 7989.550293 211.147186 7052.772949 223.146866 8162.979004 239.177155 14858.501953 253.193756 10247.364258 255.184479 7571.640625 255.210495 149478.359375 269.058563 55716.066406 273.218872 10955.59375 279.209961 10462.422852 297.218628 23937.310547 315.228638 11879.264648 424.264679 21871.951172 465.32666 16742.904297 483.3013 366290.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017426842 PEPMASS=506.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=XYSQBNDBTITOSN-RBOGCMGSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426842 SCANS=345 51.578949 4464.337891 54.048439 4883.301758 54.25655 4946.105469 56.257881 19052.828125 63.638031 4953.350586 64.596252 4764.681152 67.604301 4529.806152 83.060913 15405.65625 92.54921 17421.169922 92.555473 11421.083984 93.045143 6497.757324 93.07032 6137.889648 95.060867 18083.445312 95.085983 7876.512695 101.451843 5265.780762 105.070053 10601.294922 106.473557 6267.241699 110.063919 10999.022461 110.071571 263647.15625 131.08577 10036.392578 133.1008 12241.428711 143.085266 10077.476562 145.101257 18304.697266 147.116821 29898.648438 156.06636 4835.458008 156.07663 289908.15625 156.08963 11680.796875 157.101318 15280.634766 159.116714 21555.900391 161.132462 7079.625488 171.116516 8419.583984 173.132584 19331.367188 255.210342 36889.203125 442.306671 9937.572266 460.316528 13610.682617 488.310547 66372.484375 506.322021 383241.34375 506.398407 10540.805664 507.324036 8581.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017426843 PEPMASS=506.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=XYSQBNDBTITOSN-RBOGCMGSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426843 SCANS=346 51.146049 16320.557617 52.840691 6342.905273 56.254879 17637.128906 56.257919 156098.90625 56.756611 6332.926758 58.13736 6739.415527 66.928284 6337.344727 67.05481 17774.283203 79.054817 19594.935547 79.729103 8416.893555 81.070587 58474.570312 83.061043 66006.929688 83.086212 16358.737305 89.300743 7173.85791 90.601517 7552.746582 91.054802 31525.550781 92.549004 18836.501953 92.554962 17727.439453 93.045143 35288.683594 93.070518 48692.363281 95.060799 60949.300781 95.086082 54380.257812 105.070183 81811.476562 107.085793 58235.632812 109.101479 33365.636719 110.071602 1190675.0 112.087196 33409.355469 117.070137 25823.462891 119.077667 10764.789062 119.085716 65305.585938 121.101601 51687.222656 123.080704 9592.685547 123.117508 12302.585938 129.070221 28590.855469 131.085373 71072.796875 133.101028 66425.515625 135.116928 39677.0 139.623291 7404.412109 143.08522 47717.109375 145.101089 159479.765625 147.11676 215427.609375 147.128647 12965.987305 149.132553 28295.214844 155.085388 27149.25 156.066483 19550.941406 156.076675 1252604.625 157.100998 58153.003906 159.11676 188631.796875 161.096008 12324.273438 161.132034 46153.015625 169.101349 43379.722656 171.116547 48030.105469 172.124725 19831.535156 173.132431 154994.703125 175.148117 20404.097656 177.127762 17965.078125 178.270447 8518.008789 183.116638 16845.464844 185.13208 55634.992188 187.112213 21061.769531 187.148102 32608.134766 189.127502 12330.75 195.115936 8572.822266 197.132111 23628.882812 199.14801 53448.230469 209.132523 12163.334961 211.148254 19240.689453 213.163727 16263.714844 223.148117 14305.990234 225.163818 10678.163086 229.195053 14328.287109 239.179169 25378.947266 253.194916 30718.705078 255.210312 254611.578125 256.981995 8207.251953 267.210388 11168.15918 273.221375 19326.371094 279.211029 11937.294922 297.221985 24170.082031 315.228973 11431.806641 460.316376 296899.5625 462.332489 41656.488281 488.313141 13434.745117 506.32196 2936413.0 507.322327 62382.878906 522.993896 9788.826172 END IONS BEGIN IONS TITLE=CCMSLIB00017426844 PEPMASS=523.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C27H43N3O6/c1-25-7-5-17(32)9-15(25)3-4-18-19-6-8-27(36,26(19,2)11-21(33)23(18)25)22(13-31)30-20(24(34)35)10-16-12-28-14-29-16/h12,14-15,17-23,30-33,36H,3-11,13H2,1-2H3,(H,28,29)(H,34,35)/t15?,17?,18-,19-,20?,21?,22?,23+,25-,26-,27-/m0/s1 INCHIAUX=XYSQBNDBTITOSN-RBOGCMGSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426844 SCANS=347 52.762539 4197.394043 58.149601 11123.624023 60.05608 6229.023926 70.065857 49325.398438 72.08136 20676.466797 76.398247 6301.86084 84.561607 5451.82373 92.551292 34142.117188 93.070572 6332.665527 97.076797 8654.672852 107.086502 5310.284668 112.087158 19727.152344 114.102814 36882.394531 116.070869 52369.046875 130.097473 24875.392578 132.773056 5877.572754 147.11734 6126.65918 158.092346 55808.640625 171.117477 6005.911133 175.118668 8247.822266 196.391388 6145.648926 420.30835 17737.578125 464.299438 30911.753906 479.358002 10572.539062 505.33844 10373.241211 523.348328 249568.890625 523.427246 10912.615234 END IONS BEGIN IONS TITLE=CCMSLIB00017426845 PEPMASS=555.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H46N2O6/c1-30-11-9-20(36)14-19(30)7-8-22-23-10-12-32(40,31(23,2)15-26(37)28(22)30)27(17-35)34-25(29(38)39)13-18-16-33-24-6-4-3-5-21(18)24/h3-6,16,19-20,22-23,25-28,33-37,40H,7-15,17H2,1-2H3,(H,38,39)/t19?,20?,22-,23-,25?,26?,27?,28+,30-,31-,32-/m0/s1 INCHIAUX=WJPVKUVGEXPERP-VJRFKFGASA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426845 SCANS=348 61.704418 12475.954102 62.787189 4586.654785 65.843941 5226.004883 68.048111 4574.138672 81.070518 5827.103027 92.548988 12830.172852 92.554947 11300.259766 93.13588 5224.209473 95.086128 7299.560059 98.417709 5899.389648 105.070183 15602.96875 107.085869 12013.677734 118.065292 16501.367188 119.085922 6757.518066 131.084702 13187.363281 132.080688 46056.839844 133.101471 8188.229004 135.116653 6184.793457 141.233337 5761.662109 143.085464 9169.103516 144.080673 17396.369141 145.101181 37940.390625 146.059952 93625.765625 147.116455 29991.287109 155.084839 7353.313477 157.101212 12769.617188 159.091248 7768.363281 159.116791 25531.568359 161.132553 6680.477539 169.102081 6419.173828 170.060379 6838.576172 171.116714 7773.744629 173.131821 27066.185547 185.132874 7149.719727 187.147873 7607.464844 188.052979 9824.792969 188.070389 261135.578125 199.147263 6888.101562 205.09697 53824.300781 239.179581 8817.208008 253.195389 12269.175781 255.210266 44835.679688 271.205475 7276.190918 273.2229 8414.78418 406.259705 18000.59375 424.26889 19930.007812 515.060242 6513.732422 555.342041 258724.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426846 PEPMASS=555.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C32H46N2O6/c1-30-11-9-20(36)14-19(30)7-8-22-23-10-12-32(40,31(23,2)15-26(37)28(22)30)27(17-35)34-25(29(38)39)13-18-16-33-24-6-4-3-5-21(18)24/h3-6,16,19-20,22-23,25-28,33-37,40H,7-15,17H2,1-2H3,(H,38,39)/t19?,20?,22-,23-,25?,26?,27?,28+,30-,31-,32-/m0/s1 INCHIAUX=WJPVKUVGEXPERP-VJRFKFGASA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426846 SCANS=349 79.540169 5211.963379 81.070183 7935.641113 91.054901 7943.625488 92.548973 12989.467773 92.554916 10483.327148 93.070053 8081.469727 95.085938 7928.372559 95.298866 5049.17334 103.834267 5455.143555 105.070236 14765.967773 109.101509 8270.436523 118.065002 8948.206055 119.085892 8543.163086 121.101219 11599.770508 131.085785 18036.464844 132.080719 52238.898438 133.101151 13482.516602 135.11673 9907.106445 143.085602 9439.885742 144.081039 12652.621094 145.101196 30122.763672 146.059753 59307.972656 147.116791 39575.488281 155.086472 5606.287598 157.101227 13363.385742 159.091949 7448.237305 159.116669 37334.742188 159.672028 5764.813477 161.133224 12344.275391 162.406967 6106.578125 169.101303 10991.166016 171.11647 10774.160156 173.132751 36986.289062 185.132553 6435.342285 187.11235 6218.87207 188.070328 179617.625 188.653305 5580.441406 197.625793 5773.999512 199.148529 12991.149414 205.097321 37385.875 253.195831 6241.994141 255.210297 108369.773438 255.907257 6469.906738 268.773346 6240.930664 273.219482 16355.788086 279.211456 11867.936523 297.221191 19414.480469 315.231964 10367.829102 359.477509 6460.862305 424.267609 56408.710938 538.311279 7070.179199 555.342102 484891.46875 555.43042 14673.563477 556.344543 18880.279297 650.964539 6108.103027 718.125305 10026.837891 END IONS BEGIN IONS TITLE=CCMSLIB00017426847 PEPMASS=532.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H45NO7/c1-28-11-9-20(34)14-18(28)5-8-21-22-10-12-30(38,29(22,2)15-24(35)26(21)28)25(16-32)31-23(27(36)37)13-17-3-6-19(33)7-4-17/h3-4,6-7,18,20-26,31-35,38H,5,8-16H2,1-2H3,(H,36,37)/t18?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1 INCHIAUX=PODMALMNSUUHSE-JXTDWEEPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426847 SCANS=350 57.146118 5892.711914 62.883259 5052.099609 65.391281 4600.562988 83.349869 5003.966309 84.081253 19412.433594 91.055077 6804.001953 91.811897 5023.172363 92.551903 47107.855469 105.07032 16262.876953 107.085381 6258.35498 109.101334 8422.058594 119.049217 10372.332031 119.085922 8970.503906 123.045357 5514.599121 131.08551 10347.875977 133.101257 6065.453613 136.07515 32603.566406 143.085449 6306.034668 145.101196 24371.910156 147.04451 6866.955078 147.116943 42597.902344 149.132095 9354.959961 157.100861 13298.621094 159.116501 22014.228516 161.131607 7678.116699 165.054443 41308.59375 169.100922 9199.118164 170.548294 5929.359375 173.132614 26374.798828 182.080994 74077.6875 185.13295 8840.213867 253.520798 6031.346191 255.210602 54738.140625 297.221741 12292.03125 330.916107 6657.112305 431.7211 5985.525391 454.295197 8301.177734 496.306335 7816.680664 500.298767 26877.582031 514.316467 88377.921875 529.006104 6097.23877 532.326172 67939.367188 END IONS BEGIN IONS TITLE=CCMSLIB00017426848 PEPMASS=532.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H45NO7/c1-28-11-9-20(34)14-18(28)5-8-21-22-10-12-30(38,29(22,2)15-24(35)26(21)28)25(16-32)31-23(27(36)37)13-17-3-6-19(33)7-4-17/h3-4,6-7,18,20-26,31-35,38H,5,8-16H2,1-2H3,(H,36,37)/t18?,20?,21-,22-,23?,24?,25?,26+,28-,29-,30-/m0/s1 INCHIAUX=PODMALMNSUUHSE-JXTDWEEPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426848 SCANS=351 59.146889 6862.680176 59.20715 4422.59375 66.7547 5554.032227 71.454437 5043.280762 82.435272 4451.010742 83.086403 4413.88916 92.550148 26908.699219 93.070992 8103.490723 95.085777 8029.163574 105.070473 6193.015137 107.085609 6014.608887 119.049561 7973.873047 119.085579 6496.224609 121.101044 5718.769531 123.044151 18203.072266 131.085007 11522.699219 133.101517 6340.538086 136.075546 39279.78125 138.573196 6093.272949 143.085007 5235.755859 145.100937 21127.099609 147.043594 11956.463867 147.116638 31965.115234 157.10112 11832.482422 159.11673 20748.060547 161.132996 8253.228516 165.054459 44600.085938 169.100403 9287.418945 173.132492 17315.152344 175.147476 5802.480469 177.126266 5850.896484 178.369461 6420.015137 182.081009 60424.484375 185.132217 8570.630859 190.727066 5433.281738 199.148697 6807.621582 221.829666 5318.565918 237.162537 7700.059082 255.210815 47200.679688 266.308014 5851.740234 273.222168 7126.57666 279.211975 9574.541992 502.304596 7150.837402 508.409241 6130.327637 514.313293 12198.894531 529.538757 7418.01123 532.325256 113491.757812 545.643066 7137.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426849 PEPMASS=482.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C27H47NO6/c1-5-15(2)23(24(32)33)28-21(14-29)27(34)11-9-19-18-7-6-16-12-17(30)8-10-25(16,3)22(18)20(31)13-26(19,27)4/h15-23,28-31,34H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17?,18-,19-,20?,21?,22+,23-,25-,26-,27-/m0/s1 INCHIAUX=RBOMJBYOFAMEST-IKLZTRPFSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426849 SCANS=352 53.074921 4441.344727 53.59404 28439.773438 67.048737 5368.798828 67.054893 7015.156738 69.070374 8227.804688 71.239227 4692.259766 79.054817 9229.990234 81.070534 23163.646484 86.096992 196000.734375 91.054916 8451.347656 92.548119 10460.441406 92.554367 25559.357422 93.070282 24599.630859 93.24511 5192.580078 95.085922 23601.544922 104.628403 5294.759766 105.070374 26244.355469 105.16655 5894.06543 107.085747 21699.792969 109.101387 16959.695312 117.069939 9346.881836 119.085854 30878.365234 121.101357 23122.371094 129.070007 10606.950195 131.085449 39130.398438 132.101913 206752.90625 132.112122 8665.106445 133.100739 27753.482422 135.080765 5117.693359 135.116943 22027.013672 141.069748 7129.992188 142.078018 6400.989746 143.085312 18318.755859 145.10112 75403.023438 147.11673 105639.179688 149.132416 17304.652344 155.085541 8455.40625 157.100677 30411.347656 159.116821 89208.34375 161.132477 24975.783203 169.101242 24748.529297 171.116409 31865.019531 173.132065 68110.804688 175.147949 7615.706055 181.099838 5416.505859 183.116684 8334.967773 185.132538 25336.685547 186.14241 5977.083984 187.111374 8782.1875 187.147827 14017.245117 189.164551 6304.909668 197.132187 21331.890625 199.147903 20855.074219 204.416824 5984.598633 213.163605 11459.444336 215.144257 6000.743164 227.179245 9586.141602 239.179245 12824.78418 251.178574 7228.133789 253.19519 14055.508789 255.210419 194096.9375 273.220612 23273.121094 279.210663 19438.123047 297.220703 26078.095703 315.232147 18869.242188 406.247192 5980.513672 482.346649 570411.0 483.349487 14055.892578 END IONS BEGIN IONS TITLE=CCMSLIB00017426850 PEPMASS=482.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C27H47NO6/c1-5-15(2)23(24(32)33)28-21(14-29)27(34)11-9-19-18-7-6-16-12-17(30)8-10-25(16,3)22(18)20(31)13-26(19,27)4/h15-23,28-31,34H,5-14H2,1-4H3,(H,32,33)/t15-,16?,17?,18-,19-,20?,21?,22+,23-,25-,26-,27-/m0/s1 INCHIAUX=RBOMJBYOFAMEST-IKLZTRPFSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426850 SCANS=353 51.081841 12520.109375 51.59285 89911.03125 53.594009 99965.53125 55.055321 15628.224609 57.02235 13012.124023 67.054893 45818.410156 69.070457 53976.84375 69.489304 15926.830078 79.054878 59654.21875 81.070618 127048.382812 83.085983 58623.371094 86.096992 788329.75 86.102257 38287.210938 91.054733 90687.242188 92.55265 127712.195312 93.070503 110491.34375 95.086021 164625.078125 97.064857 14538.391602 97.10083 14775.098633 100.582237 15720.484375 105.070229 231548.984375 107.080421 15688.931641 107.086067 163290.421875 109.06488 21858.427734 109.10141 116319.242188 117.070183 85570.03125 118.783974 15492.650391 119.085747 200052.46875 121.101212 138404.125 123.080399 28015.601562 128.062454 21102.144531 129.069839 82176.09375 129.938293 17923.328125 131.085632 220523.6875 132.094254 31745.142578 132.101868 1155767.75 132.112091 40511.746094 133.100998 185176.328125 135.11676 149312.234375 135.309753 18136.8125 136.560333 15434.523438 137.095535 17253.005859 141.070175 26815.666016 143.085464 129143.242188 145.101135 460917.125 147.081619 18301.644531 147.104675 21344.560547 147.107773 14744.327148 147.116653 744728.5 149.095566 27357.386719 149.132233 97781.609375 155.085251 62348.078125 156.093353 25260.429688 157.101044 223242.140625 159.116699 525203.1875 159.129486 32404.630859 161.096115 35663.113281 161.132034 176080.203125 163.111404 45525.871094 163.147888 29221.177734 167.08638 16665.482422 168.093231 21476.818359 169.101135 158468.171875 171.116455 174191.703125 171.811768 16630.529297 172.12471 19879.398438 173.132309 479425.0625 173.147125 22055.525391 175.111832 21304.642578 175.148483 30232.251953 177.127426 52496.183594 180.222382 16885.535156 181.100235 19202.449219 183.116852 51846.871094 185.132217 189152.8125 186.139862 21863.888672 187.111374 52501.539062 187.148087 116023.335938 189.126877 50849.058594 193.122009 20222.197266 195.117188 31074.439453 197.131943 128899.773438 199.148087 142928.609375 201.162964 27113.210938 205.122742 24748.888672 209.132294 28685.613281 211.148132 57038.390625 213.163651 141165.609375 215.143265 49653.25 223.148422 53908.015625 225.163559 38212.183594 227.179184 54485.945312 229.195038 44670.054688 230.72464 16646.021484 233.153351 22764.224609 237.163574 63490.011719 239.179428 91027.898438 241.196564 20481.736328 251.178635 26304.986328 253.194824 71539.859375 255.188019 13536.850586 255.210327 1164569.75 267.21051 99405.539062 269.225983 19548.945312 271.203827 26471.308594 273.220978 115570.351562 279.210388 149358.578125 285.221375 39552.359375 297.2211 225841.46875 315.231018 130034.648438 333.240784 22451.121094 398.308716 84210.617188 404.313599 145545.0 416.313171 40632.679688 418.331635 98229.375 428.314453 57754.277344 436.344788 22803.556641 446.325989 73339.484375 464.33667 1738643.625 464.405975 34817.808594 465.33847 29938.011719 482.346832 1892498.375 483.348389 39061.273438 END IONS BEGIN IONS TITLE=CCMSLIB00017426851 PEPMASS=504.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C28H41NO7/c1-26-9-7-17(31)12-16(26)4-5-18-19-8-10-28(36,27(19,2)13-22(33)24(18)26)23(14-30)29-20-11-15(25(34)35)3-6-21(20)32/h3,6,11,16-19,22-24,29-33,36H,4-5,7-10,12-14H2,1-2H3,(H,34,35)/t16?,17?,18-,19-,22?,23?,24+,26-,27-,28-/m0/s1 INCHIAUX=FKVLXDRIVJMJKY-ZOYOVWKSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426851 SCANS=354 51.7985 216666.078125 52.83926 266824.40625 56.032581 821519.5625 57.105949 328513.15625 62.39777 283315.6875 63.130699 287952.0 67.055008 743535.5625 68.16761 306141.34375 69.070358 628925.4375 75.582909 326446.25 79.054947 1021229.75 81.070511 2618070.25 82.597031 368066.25 83.086197 809373.8125 84.497673 319823.53125 91.054939 1040404.625 92.550629 1528630.5 93.070374 2420898.5 95.085999 3149182.0 105.070213 3759756.25 107.085831 2796173.0 109.101418 2110873.0 117.07016 1618022.125 117.853683 377247.21875 119.085541 3693058.25 121.101433 3717761.0 123.116943 660270.125 129.0616 327061.5625 129.07019 1369577.25 131.085327 4384045.0 133.100998 3827022.5 135.116638 3749793.5 136.039246 4927290.0 143.085068 1840953.625 143.944305 344776.6875 145.089523 648677.4375 145.10112 11098230.0 147.080765 443170.1875 147.116714 15703351.0 149.132034 2610188.5 154.049713 17803856.0 155.085495 1142078.875 156.09375 387964.3125 157.101288 4809845.5 159.116714 11431365.0 159.129471 734017.4375 161.096069 918581.125 161.132294 4107458.0 163.111542 874239.6875 163.14856 473175.03125 169.101273 3304106.0 171.116501 4629665.5 172.124664 773191.9375 173.094772 446236.28125 173.132263 9512044.0 175.111877 697280.875 175.148438 1301574.0 177.127365 1372356.875 183.116653 1214278.375 185.132187 3078013.0 186.140442 495795.78125 187.111984 1383267.875 187.147644 2353956.75 189.127396 1560449.125 189.164886 367392.8125 195.11647 997624.6875 197.132065 2686257.0 199.147583 3500895.5 201.164291 585598.375 203.142776 548270.75 205.121552 449029.03125 207.138794 372703.0625 209.133362 765758.8125 211.148193 1404267.5 213.163864 2034967.125 215.144562 548287.1875 215.179565 471120.5 223.148544 1222777.0 225.164413 948924.9375 227.180038 2137981.0 229.194855 1354663.75 233.153885 378574.59375 237.164108 848573.25 239.177673 2313364.75 243.173233 643742.4375 251.179245 809824.8125 253.194595 2730956.0 255.1884 702311.8125 255.210327 44035780.0 256.213898 1581845.375 267.210846 2075272.625 269.226379 1492651.25 271.204559 693132.375 273.220886 7110112.5 279.210388 6342049.5 285.22171 1209749.875 297.220795 10498986.0 298.224915 711548.8125 315.231445 9734809.0 316.235352 390459.625 317.139374 346523.1875 333.241882 1662509.75 504.294922 17651026.0 504.370697 689360.6875 505.298248 1646888.75 508.628204 431442.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017426852 PEPMASS=504.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C28H41NO7/c1-26-9-7-17(31)12-16(26)4-5-18-19-8-10-28(36,27(19,2)13-22(33)24(18)26)23(14-30)29-20-11-15(25(34)35)3-6-21(20)32/h3,6,11,16-19,22-24,29-33,36H,4-5,7-10,12-14H2,1-2H3,(H,34,35)/t16?,17?,18-,19-,22?,23?,24+,26-,27-,28-/m0/s1 INCHIAUX=FKVLXDRIVJMJKY-ZOYOVWKSSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426852 SCANS=355 51.319618 83412.65625 55.796539 77704.023438 56.032551 212732.46875 58.691132 86412.179688 61.58604 83696.273438 67.054932 155494.203125 79.054909 300371.9375 81.070572 619683.1875 82.065269 83142.429688 83.086128 331988.25 85.997124 82941.554688 91.054703 524422.75 92.550171 548814.5625 93.070374 592014.625 95.086037 902715.8125 100.051857 102057.679688 105.070297 1295375.375 107.085907 1033860.25 108.044662 171326.65625 109.10154 503742.40625 116.742012 93380.625 117.07003 407470.46875 119.085854 1030879.8125 121.101433 817360.9375 121.286957 90311.84375 123.080673 159512.359375 128.062668 132936.4375 129.069931 599034.0625 130.077591 116659.539062 131.085495 1422206.5 133.101166 1036919.6875 135.117081 868735.9375 136.039276 3351746.5 137.132797 150082.203125 141.070328 120322.34375 143.085953 692338.75 144.09259 133789.125 145.101166 3125177.5 147.079849 132133.71875 147.116745 4812765.0 147.128784 130331.625 149.0961 132151.703125 149.132797 528797.375 154.039703 116721.085938 154.049744 9285677.0 155.085175 429856.375 157.101212 1358423.375 159.1035 205093.34375 159.11676 3957039.25 161.096359 164322.09375 161.132004 1205134.25 163.111374 160219.28125 167.085648 157404.40625 169.101212 895509.3125 171.116714 1063765.125 172.124771 115883.789062 173.095749 127382.546875 173.132324 2963969.5 173.147095 108924.398438 175.111984 174537.78125 175.147537 527354.5625 177.127518 153247.703125 181.100708 154561.765625 183.11673 431962.53125 185.132858 861195.25 186.140564 197712.828125 187.111649 465688.21875 187.147675 580085.125 189.127411 261076.890625 189.163452 146450.21875 195.117645 206596.421875 197.132431 575180.6875 199.148376 832286.375 200.200943 100450.617188 201.163666 292100.6875 203.143433 114962.039062 205.158005 123598.875 209.132736 305085.90625 211.14798 527383.5 213.163956 533381.125 215.143082 354698.90625 215.179703 144029.703125 217.159607 105264.632812 223.148376 465060.8125 225.163513 214734.21875 227.180313 564207.0625 229.195145 320918.0625 233.153458 118080.515625 237.163284 299124.1875 239.179428 714826.6875 241.158325 204026.65625 241.195694 116940.5 251.179642 138803.859375 253.194733 922958.9375 254.200806 235915.265625 255.210419 11943341.0 256.214203 197578.640625 267.210571 688246.1875 269.225586 361330.1875 271.206085 146027.5 273.221283 1757009.25 279.210602 1878192.75 279.240326 176086.546875 285.221283 411323.5625 297.220764 3604470.75 315.231476 2610650.0 333.241852 533725.0625 339.991028 111070.664062 504.294861 4779274.0 504.371735 158434.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017426853 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-19(23(35)36)4-3-11-30-24(28)29/h15-22,31-34,37H,3-14H2,1-2H3,(H,35,36)(H4,28,29,30)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=CVGOAPXQTXOYED-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426853 SCANS=356 58.373699 47470.617188 59.38224 5084.928223 60.056339 20913.6875 65.675499 5335.781738 70.062248 10081.623047 70.065887 147525.0 72.081512 51931.273438 75.986649 5250.853027 80.248718 4897.821289 81.070633 6963.023438 92.548286 13567.461914 92.554413 22636.376953 95.085663 7298.90332 97.076439 25651.53125 105.070038 12734.962891 107.08577 7834.387695 109.101257 7346.806641 112.087288 71379.484375 114.102829 154995.234375 115.01825 5622.612793 116.070847 136486.78125 119.085289 13908.884766 121.100899 6455.898438 129.069351 7063.085449 130.097443 79358.226562 131.085556 17292.183594 131.377106 5922.539062 133.101028 7583.336914 145.101074 25544.3125 147.11644 43745.742188 157.100601 13991.382812 158.092361 172642.40625 159.116547 36274.515625 161.13269 8375.143555 173.132294 31297.324219 175.119171 38082.015625 187.148224 7267.671387 201.697632 8903.212891 255.210693 54306.039062 273.220551 8055.981445 297.223236 7992.604004 336.979706 6257.580078 404.315582 7434.513672 422.32666 45531.5 448.304779 22870.390625 463.363922 9532.907227 466.316162 101556.03125 479.362549 8774.611328 481.373627 21998.359375 507.350861 56020.417969 525.363953 890062.6875 526.367249 19358.783203 END IONS BEGIN IONS TITLE=CCMSLIB00017426854 PEPMASS=525.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_tetrahydrocortisol (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C27H48N4O6/c1-25-9-7-16(33)12-15(25)5-6-17-18-8-10-27(37,26(18,2)13-20(34)22(17)25)21(14-32)31-19(23(35)36)4-3-11-30-24(28)29/h15-22,31-34,37H,3-14H2,1-2H3,(H,35,36)(H4,28,29,30)/t15?,16?,17-,18-,19?,20?,21?,22+,25-,26-,27-/m0/s1 INCHIAUX=CVGOAPXQTXOYED-YUJNEIPJSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426854 SCANS=357 51.812611 6632.492188 58.37059 10045.612305 58.373711 34136.226562 60.056469 9107.956055 70.065887 89539.695312 72.081337 29455.347656 81.070328 7614.068359 92.551361 28297.890625 93.070267 9254.115234 95.085938 10394.486328 97.076492 12101.536133 103.60598 5479.297363 105.07029 8795.500977 107.085991 7166.944824 112.087044 42372.472656 114.102867 88756.789062 115.08709 7902.890625 116.070862 85905.171875 119.085693 16297.146484 119.463478 4991.062012 121.101517 13179.241211 125.499298 5170.216309 129.070038 6764.428223 130.097473 41326.710938 131.085571 15537.557617 135.116348 5789.753906 140.080994 6853.338867 142.046646 4885.373047 143.086105 7234.316895 145.101028 35483.636719 147.116638 38088.226562 149.132141 9431.114258 157.10173 12643.332031 158.092484 111328.835938 158.104919 11128.692383 159.116898 38960.078125 161.132248 11310.349609 169.102081 6437.15332 171.117172 10323.546875 173.132599 40700.6875 185.132782 10887.355469 187.148422 9661.920898 211.147034 12470.976562 213.164047 8623.780273 225.616287 6600.656738 244.332947 7493.59668 255.210907 53487.511719 357.693665 5931.84082 422.327576 43173.679688 466.315155 151200.8125 507.352966 6463.812988 525.364014 610133.875 526.367798 16474.853516 END IONS BEGIN IONS TITLE=CCMSLIB00017426855 PEPMASS=484.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C25H41NO8/c1-23-7-5-14(28)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(29)21(15)23)19(12-27)26-17(22(32)33)10-20(30)31/h13-19,21,26-29,34H,3-12H2,1-2H3,(H,30,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1 INCHIAUX=SNBAQFDHHRHUTP-FGMROQIOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426855 SCANS=358 51.80859 10401.265625 53.845329 4562.089844 54.60582 4789.956543 67.054947 6642.959473 74.024323 9631.737305 81.07029 14209.793945 83.085953 7392.336914 88.039917 27679.394531 91.054626 14246.12207 92.552597 35265.398438 92.88501 5871.660156 93.070534 13043.873047 95.086029 17048.802734 105.070061 32815.242188 107.085548 29841.40625 108.441681 5737.033203 109.101517 17390.755859 109.239471 5196.20166 114.93885 5856.111328 116.03437 19550.503906 117.070183 10267.931641 119.085808 17828.375 121.101089 20378.841797 129.069717 9156.00293 131.085388 23808.595703 133.06041 15825.521484 133.101227 20584.582031 134.044708 161627.21875 135.116547 19078.626953 143.08577 21072.804688 145.101227 81735.085938 147.116699 95765.21875 149.132111 14415.314453 155.085297 5922.268555 157.101288 32574.775391 159.116379 78929.09375 161.132263 27600.03125 169.100327 26363.408203 171.116425 29683.294922 171.873566 5287.612305 173.132248 67221.59375 174.347244 5533.719238 175.112717 10828.197266 177.127899 8902.178711 181.102631 5553.339355 183.116959 8931.204102 185.132751 22507.087891 187.111496 8809.157227 187.148163 18817.679688 189.126801 9381.569336 197.132217 18786.037109 199.148026 21294.728516 211.147263 9302.149414 213.164154 19131.099609 215.143021 9206.418945 223.147949 9493.639648 225.161591 7646.934082 229.194077 7641.911133 234.035675 8858.373047 237.16333 8384.037109 239.179718 15116.649414 253.19455 11447.916016 255.183395 12279.623047 255.210266 218619.5625 256.212646 10195.786133 267.209198 28536.539062 271.204498 5762.641113 273.221283 24912.033203 279.209381 41491.234375 297.220459 46636.609375 315.230957 24323.820312 340.261566 6992.821289 376.104828 6745.485352 400.247833 28169.253906 404.250214 6068.139648 406.257507 31165.263672 418.260864 10711.952148 430.26001 18087.0 448.270264 21829.382812 466.212097 6657.338379 466.279266 219980.65625 467.28064 7463.296875 477.04184 6958.273438 484.288177 35231.769531 END IONS BEGIN IONS TITLE=CCMSLIB00017426856 PEPMASS=484.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C25H41NO8/c1-23-7-5-14(28)9-13(23)3-4-15-16-6-8-25(34,24(16,2)11-18(29)21(15)23)19(12-27)26-17(22(32)33)10-20(30)31/h13-19,21,26-29,34H,3-12H2,1-2H3,(H,30,31)(H,32,33)/t13?,14?,15-,16-,17?,18?,19?,21+,23-,24-,25-/m0/s1 INCHIAUX=SNBAQFDHHRHUTP-FGMROQIOSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426856 SCANS=359 74.024246 16109.382812 81.070511 17136.648438 82.487061 4518.490234 87.055962 33855.515625 88.03978 21133.59375 88.059387 5320.509766 89.175339 4904.763672 91.054703 12107.25293 92.550117 19555.386719 92.957367 5154.01416 93.070343 17903.792969 94.72554 4868.150391 95.08596 16633.912109 101.489433 5495.033691 105.070297 22892.123047 107.085747 24143.0625 108.747177 4963.566406 109.232521 5714.639648 116.034409 25511.037109 119.085716 24284.083984 121.101303 28348.140625 129.070145 11316.023438 131.085342 27986.972656 133.060715 225395.578125 133.101212 24857.474609 134.044739 105924.671875 134.06456 40377.703125 134.105148 5754.90625 135.11676 28501.160156 143.085587 18116.628906 145.101059 69976.585938 146.10463 22174.361328 147.11676 130633.148438 148.119888 32122.390625 149.132568 15606.492188 155.085098 5149.333496 157.101196 21333.416016 158.104935 10287.587891 159.116623 75348.578125 160.120056 20065.337891 161.132629 36872.160156 169.101364 15560.628906 171.116852 17256.818359 173.132172 68538.6875 174.135757 23690.085938 175.148056 12400.59082 177.127304 11341.424805 181.101501 6346.65625 183.116745 12092.091797 185.132645 21166.824219 186.137161 10740.391602 187.112335 10067.939453 187.148132 19410.037109 189.127518 8406.541992 191.944229 5736.427734 197.132629 15708.751953 198.136658 7803.905273 199.148621 22362.083984 209.132599 6364.373535 211.147552 10423.242188 213.163757 20546.068359 214.167007 8839.683594 215.143219 6382.803223 223.148254 8432.90332 224.796158 6814.683594 225.162704 6030.213867 229.19519 6922.79248 233.344421 6558.92041 239.178589 14977.509766 253.195389 21156.460938 254.200378 16696.513672 255.210312 234831.453125 256.213654 116655.21875 268.21402 10223.795898 269.22641 7711.192383 271.205078 6990.353516 273.220642 31417.804688 274.2229 8996.697266 279.209778 32644.939453 280.214844 15265.604492 297.221039 47004.921875 298.223633 8692.128906 315.231598 33245.25 316.235901 16289.635742 324.239716 6526.503906 333.239502 6797.486328 346.68866 5400.265137 348.108063 6173.734863 407.259033 8428.796875 449.308105 7039.056641 452.575104 6698.608398 466.295013 162613.53125 484.302734 705208.125 485.306946 9134.039062 END IONS BEGIN IONS TITLE=CCMSLIB00017426857 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=WSNFEZXYTHQVPL-ZNXUSQDRSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426857 SCANS=360 70.464706 5793.994629 79.054848 12466.577148 81.070534 29857.558594 83.086113 12463.273438 90.037697 87647.710938 91.054817 22785.904297 92.55378 27888.404297 93.070152 28860.396484 95.085999 52851.699219 100.022087 31413.896484 105.070099 50069.863281 107.085922 51987.140625 108.044746 9027.503906 109.101433 32875.328125 117.070152 7894.035156 118.03241 51651.5625 119.085808 38631.460938 121.10157 48615.78125 123.080322 10857.698242 123.117264 10148.651367 129.070236 25155.810547 131.08522 50293.390625 132.047531 71256.554688 133.101059 51125.921875 135.080429 7961.884277 135.116638 32905.019531 137.096375 7578.345703 141.070358 6502.522949 142.078339 7863.389648 143.085464 44312.199219 145.101105 133104.421875 147.080994 15078.966797 147.116714 223241.46875 149.095993 7023.833008 149.132507 40512.59375 150.047241 6261.811035 150.058243 296445.78125 151.718994 6504.580078 152.034225 47728.9375 154.049683 9317.227539 155.085434 16785.662109 157.101013 69389.960938 159.116608 144003.84375 161.0961 13576.667969 161.131973 54297.714844 161.14325 6630.175781 163.111923 11839.727539 166.050797 6414.588379 169.100906 43230.03125 171.116409 50177.964844 172.124268 9007.763672 173.132217 136789.015625 175.111679 17081.798828 175.14827 7762.990234 177.12767 14371.524414 183.117538 23338.240234 185.096466 7266.877441 185.132446 49863.703125 186.141144 7640.71582 187.112076 23518.738281 187.1483 35757.011719 189.128342 6514.689453 195.117126 15185.109375 196.060776 10844.064453 197.132278 45054.484375 199.147781 50066.78125 201.128174 8852.24707 201.163101 16796.869141 203.1436 13744.412109 209.133072 14624.37207 211.148636 26216.089844 213.163315 47136.707031 215.143341 11460.387695 223.149063 14624.195312 225.163818 15475.515625 227.180237 19914.685547 229.195709 17441.669922 237.163818 22035.220703 239.179794 31427.679688 241.158813 15172.668945 253.195877 38058.921875 254.202896 10663.577148 255.1716 8527.398438 255.210205 361991.75 265.197968 9628.836914 267.209991 33079.238281 269.226227 13236.430664 271.204407 11174.890625 273.220184 52288.503906 279.210968 49538.304688 288.070526 6254.148926 295.20752 8395.336914 297.220367 63140.625 315.231201 39257.042969 333.242798 9085.375977 416.26358 13980.332031 422.273254 24722.033203 464.285858 8334.688477 482.220184 9144.030273 482.238922 5211.083496 482.292847 403663.0 482.365021 7811.930664 483.300873 8480.810547 500.304596 1339226.75 501.307251 21911.089844 628.792053 7665.931641 766.264771 6785.919434 913.439514 8062.42334 1038.192017 7696.760254 END IONS BEGIN IONS TITLE=CCMSLIB00017426858 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=WSNFEZXYTHQVPL-ZNXUSQDRSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426858 SCANS=361 50.155609 15397.097656 51.88834 14261.547852 55.055031 15456.652344 55.589142 179994.421875 56.050171 56823.058594 64.437447 13963.068359 67.054733 47527.933594 79.054733 42431.414062 79.354637 20332.546875 81.07048 132783.765625 83.086113 40012.683594 90.03772 349501.71875 91.054703 90990.015625 92.553329 146015.09375 93.070374 149205.015625 95.049782 15959.517578 95.086151 155050.8125 100.021744 106510.601562 102.055542 22005.078125 104.053146 128312.007812 105.070221 200951.296875 107.085861 162803.78125 109.101334 91331.3125 117.070107 52480.636719 118.032494 128901.671875 119.085907 183425.953125 121.101334 135514.375 123.080017 23601.447266 123.117073 25291.482422 125.072098 18202.361328 126.368752 15852.933594 127.607452 17327.828125 129.070175 78669.78125 131.085403 201367.03125 132.047775 165992.84375 133.031738 191858.796875 133.101028 139279.765625 135.116821 170246.0625 141.069794 31648.357422 142.077255 19836.027344 143.085434 124067.28125 145.101089 453242.5625 147.116669 735102.25 149.132004 85648.03125 150.058258 1244870.875 155.085922 52872.824219 157.100937 129295.625 159.116653 442029.90625 161.095901 19554.925781 161.132629 124998.484375 163.112213 32012.894531 169.10083 114462.40625 171.116684 137861.71875 173.132309 370661.5625 175.110992 18370.507812 175.148392 40862.535156 177.125992 32202.144531 181.100037 25787.976562 183.116837 69252.039062 184.123215 24603.470703 185.132736 133552.984375 187.111771 66223.414062 187.147186 94333.929688 189.127213 31679.546875 195.116516 34643.667969 197.132446 82243.242188 199.147736 99656.804688 201.162903 30940.019531 209.131958 34564.480469 211.148361 59300.601562 213.163467 109247.234375 223.148849 28515.345703 225.164337 30776.9375 227.179153 45805.039062 227.598648 18648.023438 229.194946 46349.488281 237.164505 25710.574219 239.17807 97666.148438 251.179611 28865.628906 253.19516 64008.722656 255.210358 1073324.25 267.211456 47012.945312 273.221405 131265.625 279.209534 133995.59375 285.222748 29168.09375 297.221191 153093.0 315.232025 124371.664062 333.240417 26015.126953 464.28363 20232.166016 482.293823 142655.484375 500.226257 44170.878906 500.303314 3339769.75 500.456116 25387.509766 501.307678 61460.867188 END IONS BEGIN IONS TITLE=CCMSLIB00017426859 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=WSNFEZXYTHQVPL-ZNXUSQDRSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426859 SCANS=362 77.200127 5555.887695 79.054626 11845.731445 81.070488 20482.931641 83.086197 7892.439941 90.032188 10965.972656 90.03775 199533.390625 91.054893 10191.308594 92.553642 22663.792969 93.070679 30750.058594 95.08625 31823.488281 100.021973 57945.886719 103.072731 5224.833496 105.070168 47883.921875 107.085823 25562.96875 109.084549 6387.768066 109.101517 27202.746094 117.070053 15175.671875 118.032249 86992.773438 119.085648 36851.941406 121.101601 29791.666016 121.706131 5884.22168 123.081223 7686.296875 128.616104 5946.471191 129.070358 14119.133789 131.085342 40773.457031 132.047791 110724.570312 133.032455 9118.179688 133.100998 33533.046875 135.116867 27356.578125 141.070908 5981.063965 143.085602 24029.115234 145.101181 110451.296875 147.079163 7571.09082 147.11673 193119.453125 149.132675 22423.914062 150.048462 4954.461426 150.058273 450678.46875 155.085892 16791.566406 157.100998 50581.070312 159.116592 124379.28125 161.096436 10496.904297 161.132202 38613.898438 162.057999 13886.977539 165.378998 5527.854492 166.049927 12795.875977 169.101181 40238.570312 171.116562 33951.832031 173.132278 122780.46875 174.058136 15483.314453 175.148407 17987.835938 183.11705 12360.668945 185.131668 29291.138672 187.112106 17283.402344 187.148499 19929.951172 197.132385 26416.873047 199.148453 26950.433594 201.164139 11336.516602 211.148315 10406.536133 213.164154 22918.660156 215.143097 10753.070312 215.179276 10313.412109 223.149872 14648.696289 225.163376 7794.361816 225.37709 6034.064941 227.179337 19373.775391 229.193436 14046.231445 237.163895 9693.987305 239.179565 21999.5625 251.179977 10961.231445 253.194809 16950.210938 254.200897 6506.87793 255.186951 4257.78125 255.210312 331271.125 256.211243 6733.544922 267.210999 10732.115234 269.226288 11169.823242 271.206146 10853.675781 273.22052 38742.703125 279.210663 36853.320312 285.221741 10514.636719 297.221252 51498.28125 315.231445 39375.882812 454.189941 6189.838867 482.293671 34234.175781 500.303528 1637151.75 501.307343 36609.039062 869.226501 7129.415039 END IONS BEGIN IONS TITLE=CCMSLIB00017426860 PEPMASS=517.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C)C(=O)O INCHI=InChI=1S/C26H45NO6S/c1-24-9-6-16(29)12-15(24)4-5-17-18-7-10-26(33,25(18,2)13-20(30)22(17)24)21(14-28)27-19(23(31)32)8-11-34-3/h15-22,27-30,33H,4-14H2,1-3H3,(H,31,32)/t15?,16?,17-,18-,19-,20?,21?,22+,24-,25-,26-/m0/s1 INCHIAUX=WSNFEZXYTHQVPL-ZNXUSQDRSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426860 SCANS=363 51.586761 13394.463867 53.595081 4729.428223 67.055153 5403.562988 81.07048 8667.033203 84.461533 4914.789551 92.550453 28591.492188 93.070503 10636.908203 95.086258 8729.477539 105.07016 14502.108398 107.085869 13162.71875 109.101227 6793.580566 116.967934 5109.95752 119.085564 13414.333984 121.101227 16922.650391 126.021927 76945.140625 131.085526 7696.128906 133.101151 17712.162109 135.116531 15975.066406 145.101105 16258.381836 147.116501 21821.484375 149.132584 15298.018555 159.116592 13407.411133 161.132462 21359.677734 163.111069 7344.489258 175.148132 19779.636719 177.127136 9793.134766 185.131805 8692.672852 187.146515 5898.321289 189.163849 9594.543945 201.163132 42519.917969 208.063126 23838.21875 211.147598 6244.047363 212.396835 5597.680176 213.163696 6957.34375 215.179916 31193.951172 215.197861 6654.492188 220.537888 4970.87207 229.196335 8197.285156 243.691284 5998.586426 251.179901 16308.452148 257.192352 5983.877441 288.126404 7094.068848 302.144135 9618.418945 321.257202 18498.470703 339.268036 37569.457031 354.174255 8353.475586 464.282501 248665.109375 END IONS BEGIN IONS TITLE=CCMSLIB00017426861 PEPMASS=497.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H44N2O7/c1-24-9-7-15(30)11-14(24)3-4-16-17-8-10-26(35,25(17,2)12-19(31)22(16)24)20(13-29)28-18(23(33)34)5-6-21(27)32/h14-20,22,28-31,35H,3-13H2,1-2H3,(H2,27,32)(H,33,34)/t14?,15?,16-,17-,18?,19?,20?,22+,24-,25-,26-/m0/s1 INCHIAUX=VKDYCQAFBQNZKE-KRSVHKCGSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426861 SCANS=364 53.256538 5701.567871 54.594501 4303.655762 54.66621 4308.91748 59.50993 3949.05957 64.345833 4625.404297 84.044884 17591.478516 92.552032 22918.326172 93.717888 5605.870605 107.085213 5928.822754 115.835541 4865.59082 117.412247 5125.376465 130.049911 61779.367188 145.10083 9677.401367 147.076263 46250.984375 147.116592 25874.677734 157.101105 5993.895508 159.116699 18093.365234 161.132904 8834.203125 161.200378 5533.827637 169.101883 5278.639648 171.115875 6135.216797 173.132401 13088.12207 197.680756 5179.632812 255.211044 25789.767578 378.568817 5847.197754 419.290466 8400.356445 434.441193 5788.822754 479.310699 96046.414062 497.321777 74239.054688 END IONS BEGIN IONS TITLE=CCMSLIB00017426862 PEPMASS=456.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O INCHI=InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1 INCHIAUX=SVHWLHVIGDKUAT-VHJLUJEPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426862 SCANS=365 50.6992 12162.985352 59.404129 4818.106934 60.04512 12624.256836 64.498322 4193.655273 64.846832 4825.342773 66.127449 4259.253418 71.352661 4417.212402 79.054863 8932.498047 81.070427 10956.196289 92.551613 22929.400391 93.070183 12941.014648 95.085999 14353.976562 105.070198 15734.922852 106.050217 58845.925781 106.282913 5006.338867 107.085564 14704.824219 109.101479 7692.194824 115.320633 5599.407227 116.788277 5188.394531 117.070213 4998.188965 119.085693 13767.584961 121.101418 16647.511719 129.069595 5500.974609 131.085327 14137.149414 132.754196 4779.364258 133.101227 12616.484375 135.116562 12369.522461 143.08519 8420.216797 143.443665 5676.032715 144.344849 5926.062012 145.101028 45333.570312 147.116669 67300.234375 149.13327 9344.079102 155.08519 8979.628906 157.101181 21078.310547 159.11702 54281.742188 161.131897 14378.970703 169.101166 14341.097656 171.117264 14832.976562 173.132065 45795.191406 175.149109 5967.711914 185.13237 10566.578125 187.147446 6591.599609 199.148178 16057.391602 200.879684 5367.780273 211.1474 7676.139648 213.162964 6063.274902 237.163361 6678.824707 239.17807 5879.06543 255.210342 136120.8125 261.457031 6148.130859 273.221497 16225.299805 279.210052 14961.101562 297.221466 19651.708984 315.230988 21511.394531 456.2948 249396.140625 456.360168 10369.332031 END IONS BEGIN IONS TITLE=CCMSLIB00017426863 PEPMASS=456.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O INCHI=InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1 INCHIAUX=SVHWLHVIGDKUAT-VHJLUJEPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426863 SCANS=366 63.798092 3943.191162 64.300003 5123.827148 73.800621 4669.692383 88.040024 6214.74707 92.547974 11482.399414 92.554337 17958.621094 106.050072 28999.804688 124.69268 5230.562012 145.101028 18923.861328 147.116318 30616.375 147.529709 5441.859863 159.116776 15880.317383 162.488312 5143.869629 171.116592 6985.26123 173.13237 11219.365234 185.13269 5524.407227 199.149368 5779.835449 255.20993 54121.847656 279.209015 10124.991211 297.221313 8928.532227 324.114716 7007.99707 415.661011 5576.706055 438.284454 73547.304688 456.296204 45489.804688 560.197449 8738.996094 764.879761 6303.647949 831.018738 6153.754883 927.714783 6673.311035 END IONS BEGIN IONS TITLE=CCMSLIB00017426864 PEPMASS=456.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_tetrahydrocortisol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CCC(O)CC1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(CO)NC(CO)C(=O)O INCHI=InChI=1S/C24H41NO7/c1-22-7-5-14(28)9-13(22)3-4-15-16-6-8-24(32,23(16,2)10-18(29)20(15)22)19(12-27)25-17(11-26)21(30)31/h13-20,25-29,32H,3-12H2,1-2H3,(H,30,31)/t13?,14?,15-,16-,17?,18?,19?,20+,22-,23-,24-/m0/s1 INCHIAUX=SVHWLHVIGDKUAT-VHJLUJEPSA-N PUBMED=tetrahydrocortisol_A9_B1.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426864 SCANS=367 50.699181 8065.845215 60.045071 14269.849609 63.136848 4577.793945 88.039886 6026.5625 92.549583 10767.396484 92.555611 8981.749023 105.06987 7934.855469 106.05024 54409.261719 107.085808 8346.289062 121.101242 5467.751465 123.239899 4911.714355 125.050873 5492.499023 127.762947 5458.26709 135.117432 7806.027344 145.100739 18406.283203 145.111084 5495.943359 147.116669 29862.058594 150.745728 5269.725098 154.754807 5509.652832 157.101212 8748.498047 159.116653 26078.091797 169.100769 7410.232422 171.118195 5068.908203 173.132614 13139.62207 185.13205 7550.279785 255.209839 62467.90625 273.220551 10635.290039 297.220154 16492.939453 315.23111 7256.834961 395.61026 5317.850586 456.295349 123507.375 483.579712 6181.623047 END IONS BEGIN IONS TITLE=CCMSLIB00017426865 PEPMASS=524.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1 INCHIAUX=QEGOWNSVJFDCJK-QFLRCQHQSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426865 SCANS=368 52.995121 1960.926025 55.05278 2213.647949 55.05505 26814.845703 57.07074 20908.205078 58.26495 2104.375 58.267441 8990.796875 65.039124 2885.606201 67.051613 3036.630859 67.05497 51539.746094 69.07061 50347.835938 71.086159 25098.691406 73.95623 2136.816895 79.054749 25186.224609 80.049782 3444.479492 81.070457 196068.296875 81.074738 2150.814453 81.075523 2768.185791 83.08606 92593.429688 85.10183 12997.774414 91.054497 12628.455078 92.550308 10603.362305 93.070312 61228.960938 95.049652 2225.126709 95.08593 278368.46875 95.090919 3088.213379 95.09256 3662.72168 96.089218 4890.088379 97.095711 4404.467773 97.101578 60628.054688 105.070107 15622.898438 106.07415 3263.319092 107.078308 3927.641357 107.08577 101427.601562 107.09169 1640.860718 108.044518 22895.699219 109.093681 5368.564941 109.101387 224270.859375 110.060081 10922.46875 110.104729 4558.503418 111.117073 57855.5 119.085701 16446.701172 121.092308 5354.180664 121.101227 133567.203125 121.108162 2700.544678 122.104446 2412.886475 123.116814 108832.085938 123.126099 3310.831543 125.132446 35068.4375 133.101166 20272.833984 134.454315 2268.980713 135.116714 196887.34375 136.023529 2972.833252 136.039124 140671.53125 136.049973 2685.94751 136.119659 7360.495117 137.124481 2556.220703 137.132324 62501.617188 139.14798 6295.064453 145.100784 3250.905273 147.116699 41950.335938 148.1203 6803.291992 149.132355 228746.015625 150.135605 4412.668457 151.148026 49495.722656 153.041702 6414.869629 154.049637 779412.4375 155.053726 3895.313965 161.132217 35769.484375 162.135849 8301.685547 163.147964 147083.625 163.16188 4303.626465 165.163834 38240.171875 175.147949 24653.207031 176.151291 3089.462158 177.163422 72710.414062 179.179245 27316.945312 189.163422 48694.394531 191.179428 24999.923828 192.065826 4497.321289 193.068878 5126.605469 193.194504 29318.916016 193.210617 3422.699219 201.164627 3533.256836 203.159927 3413.791504 203.179276 75633.15625 203.194626 2245.21582 205.194733 27530.892578 207.210724 26670.574219 217.194809 44385.46875 219.210129 24735.923828 221.2258 9914.735352 231.209961 18805.525391 233.226883 7799.900391 235.241882 7594.132812 243.210251 3269.319336 245.225952 32103.318359 247.240906 16210.986328 249.257492 5250.572266 259.241943 18646.716797 261.257019 33619.855469 275.27301 24036.046875 287.274017 5623.112305 289.288544 11518.260742 301.287537 6821.981445 315.304169 8174.424805 369.349274 5241.605469 370.353485 14863.988281 371.365936 233764.65625 524.407532 190078.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426866 PEPMASS=524.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1 INCHIAUX=QEGOWNSVJFDCJK-QFLRCQHQSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426866 SCANS=369 53.039471 17798.445312 55.05262 17696.705078 55.05508 174587.265625 57.068111 13879.899414 57.07074 179420.78125 58.26421 14316.791016 58.267559 76726.382812 65.039574 13295.487305 67.054993 392390.0625 67.058594 21961.367188 69.066727 17504.570312 69.070602 437710.84375 69.073891 10072.712891 71.082542 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243.210556 22885.791016 245.225998 233178.875 247.241455 120434.117188 249.257339 31806.943359 257.225677 20184.425781 259.241669 113408.695312 261.256836 266912.71875 273.257141 37553.082031 275.272827 193970.21875 287.272858 38955.09375 289.287811 101232.359375 301.288666 33976.417969 315.303741 58833.113281 329.31955 34458.0625 331.758972 10022.273438 370.353241 12335.241211 371.36615 1543465.75 470.746552 9449.941406 524.407715 1555600.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426867 PEPMASS=524.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1 INCHIAUX=QEGOWNSVJFDCJK-QFLRCQHQSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426867 SCANS=370 53.039391 7118.727051 55.055069 93538.09375 57.070709 83430.085938 57.386639 6524.024902 58.267559 51989.726562 63.476452 7038.089355 67.051552 13879.987305 67.054993 207623.1875 69.070587 240282.46875 71.08625 121902.203125 71.879837 7470.828613 75.242561 6958.270996 79.054802 111043.679688 80.05011 12209.277344 81.063431 11126.817383 81.070473 785938.75 81.074257 11631.121094 81.075493 11237.323242 83.086082 360184.03125 83.091103 13421.101562 85.101646 74138.875 91.054672 41836.015625 92.551987 40939.789062 92.96241 9001.451172 93.070374 270853.96875 94.461884 7735.401367 95.085953 1214421.5 97.101547 291402.15625 105.070282 40964.121094 107.078461 20081.380859 107.0858 419964.78125 107.091217 9235.558594 108.044533 60229.785156 109.10141 998099.0625 110.060303 41915.609375 111.117073 272391.75 118.859863 10350.078125 119.085403 44162.148438 121.092293 20245.021484 121.101242 525064.125 123.10762 14338.069336 123.116867 522056.8125 123.125969 13739.649414 125.132423 145674.25 133.101028 62931.269531 135.11673 835115.5 136.028366 15304.097656 136.039154 520847.71875 136.05014 10032.989258 137.132324 289390.25 137.143021 11465.907227 139.147888 28340.712891 147.116623 165711.140625 149.12001 15463.210938 149.132339 978411.25 151.147995 261532.453125 151.160141 13621.828125 152.310867 7962.311523 153.042542 33658.03125 154.049652 2291928.25 161.132263 100259.304688 163.13382 22972.544922 163.136703 13534.78125 163.147812 641571.75 163.161804 18572.769531 165.163559 208485.0625 165.177032 13571.952148 173.602615 7322.337891 175.148148 100905.859375 177.163544 324299.25 177.179214 14601.116211 179.179169 124379.84375 189.163559 235227.515625 191.179123 137143.03125 192.064789 14620.464844 193.194946 148886.609375 193.211105 13797.515625 203.179199 346828.875 205.194626 136645.671875 206.720963 9566.300781 207.210556 166073.296875 215.199158 9346.626953 217.194702 210535.046875 217.214355 14539.40625 219.210464 105128.460938 221.226578 51350.15625 231.210403 111738.53125 233.226257 36933.820312 235.242645 41125.449219 243.210602 14325.84375 245.225891 147388.578125 247.241333 73247.34375 249.256866 15969.94043 257.224823 17281.589844 259.241791 87370.640625 261.25705 188918.296875 261.28479 10401.700195 273.257172 24220.001953 275.272705 107359.445312 287.27359 26294.740234 289.288177 68409.570312 301.286774 31225.417969 315.303772 38770.195312 329.318634 19200.607422 367.082062 8205.164062 371.366272 1087553.625 372.378418 9088.810547 524.408142 1011536.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426868 PEPMASS=524.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H53NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9,14,19,21-22,24-29,35-36H,6-8,10-13,15-18,20H2,1-5H3,(H,37,38)/t22-,24?,25?,26+,27-,28+,29+,33+,34-/m1/s1 INCHIAUX=QEGOWNSVJFDCJK-QFLRCQHQSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426868 SCANS=371 53.039371 11021.753906 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974082.375 121.840813 7139.981934 123.107513 15521.958984 123.116867 857380.625 125.13253 250919.5 127.147728 20568.613281 133.101181 136245.046875 135.116684 1316113.875 136.039124 901564.5625 136.049957 16857.318359 137.121582 14473.116211 137.132294 483474.90625 137.143158 14139.834961 139.148087 39580.429688 140.481354 7071.662109 147.116653 211819.296875 149.132324 1676347.125 151.147949 321896.59375 153.041641 51365.886719 154.023926 23215.707031 154.049637 3687582.75 161.132202 184909.109375 163.147827 1061068.875 165.149673 14077.219727 165.163544 282287.40625 174.054031 11469.933594 175.14798 167596.8125 177.151581 5985.684082 177.163452 461522.28125 177.179367 15633.226562 179.179123 216789.015625 182.301178 7023.548828 189.163544 358689.6875 191.162308 5769.837402 191.179062 211635.6875 192.065491 30621.15625 193.06929 12177.383789 193.181488 6035.141602 193.194931 228508.25 198.898743 8464.444336 203.159836 19123.138672 203.179184 532192.6875 203.198944 8490.445312 205.194778 222300.765625 207.210312 231400.09375 217.194641 310928.9375 218.080887 18247.976562 219.210251 148534.46875 221.226273 81648.648438 231.210281 157351.734375 233.225708 78545.445312 235.240677 45245.914062 243.210617 19422.439453 245.2258 211547.890625 247.241547 99069.960938 249.256897 28115.521484 257.225311 10140.271484 259.241333 129190.304688 261.25705 253358.46875 273.257996 17186.775391 274.689667 8166.799316 275.272888 186048.515625 287.272308 30171.507812 289.288208 100955.484375 301.288391 32862.242188 303.305145 14246.220703 315.303955 48779.382812 329.319366 30727.224609 371.366272 1461953.25 506.394592 11649.071289 524.407776 1301858.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426869 PEPMASS=522.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H51NO3/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(35-30-19-23(32(37)38)9-14-31(30)36)15-17-33(24,4)29(26)16-18-34(27,28)5/h9-10,14,19,21-22,25-29,35-36H,6-8,11-13,15-18,20H2,1-5H3,(H,37,38)/t22-,25?,26+,27-,28+,29+,33+,34-/m1/s1 INCHIAUX=RNBWRFZNCWJHTP-QYWPYJFSSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426869 SCANS=372 50.211849 8376.305664 51.023941 11291.673828 53.039459 23477.050781 55.05508 158545.546875 56.042461 10502.211914 57.06818 11395.094727 57.070759 181643.890625 58.04047 23821.367188 58.043678 165437.25 62.575581 10474.853516 67.051537 24541.298828 67.05497 394365.71875 69.070618 426535.46875 71.086227 223200.0625 77.03923 25565.681641 79.054863 314683.28125 79.058571 6436.597168 79.687714 8956.298828 79.816139 10410.967773 80.050247 19349.734375 81.07048 1500529.25 81.074173 30103.84375 83.086113 498988.75 83.091118 23140.943359 85.101646 122623.960938 91.054657 379940.53125 91.081787 10663.194336 92.553673 37470.523438 93.061653 14015.139648 93.070343 844082.8125 95.049721 55119.800781 95.085968 1738126.5 97.101547 402437.34375 103.054604 16136.839844 105.064484 13016.792969 105.070168 913649.0 106.065437 14234.00293 107.0858 1026177.8125 108.044884 86470.320312 109.093399 25754.525391 109.101418 1380650.875 110.060257 24566.242188 111.117111 342529.09375 111.123131 6752.775879 112.866241 12793.077148 117.070091 91721.875 118.065369 133059.5 119.08564 1062317.875 121.092178 20502.84375 121.101257 795513.5625 123.116837 575725.5625 125.132446 144066.421875 130.065323 79856.148438 131.049271 13653.637695 131.085419 211949.53125 131.503616 11791.532227 133.101105 1019461.125 135.116714 2195568.5 136.028442 21968.798828 136.039154 594815.625 136.04982 12961.254883 137.132385 268880.84375 139.148331 26020.945312 143.085358 20003.064453 144.093704 14277.887695 145.101028 378311.3125 146.059875 211723.234375 147.063522 19827.339844 147.107742 35985.4375 147.116638 1948788.25 148.039108 18478.037109 148.075836 36413.167969 149.123322 18921.015625 149.13237 937450.0625 151.147873 192763.359375 152.033829 19664.371094 154.049667 2197240.5 157.101135 14000.435547 159.116608 387081.40625 161.132263 2831408.75 163.147827 428194.25 165.163544 144778.671875 166.049561 68469.195312 171.117355 13052.311523 173.132309 311600.6875 174.042053 17678.990234 174.054718 918278.0625 175.057922 41308.605469 175.136292 13960.943359 175.147903 954041.4375 176.070572 24866.380859 177.163773 165399.984375 179.179352 167998.453125 185.13179 20848.425781 186.140961 17653.527344 187.147781 330060.03125 188.070541 39081.597656 189.146271 13372.953125 189.163574 445818.0625 191.179123 97180.070312 192.065262 2461336.5 193.068756 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3050288.0 369.447052 27935.921875 370.236725 12746.604492 414.082336 12029.674805 504.311188 15115.162109 504.382538 232030.921875 522.392761 3290396.5 522.554199 19071.603516 END IONS BEGIN IONS TITLE=CCMSLIB00017426870 PEPMASS=460.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27,31H,7-18H2,1-6H3,(H,32,33)/t20-,21?,22?,23?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=QIGBDBGEAUGIPC-MKHKRRJCSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426870 SCANS=373 50.098068 1563.93457 51.153061 2293.708984 51.15707 52638.054688 53.039501 3614.104004 55.05508 31433.908203 55.352859 1904.610229 57.070751 31705.025391 58.917332 1828.369507 63.302151 1906.253174 67.051537 4911.190918 67.054947 69425.132812 69.066818 3169.384766 69.070633 74462.265625 71.08625 40931.21875 77.039177 3210.102295 79.054764 35712.414062 79.059113 2883.756104 81.070473 277293.21875 81.074364 4766.405762 81.174316 2136.571777 82.073486 3067.095215 83.08609 142235.328125 83.091148 6065.80957 85.101738 24316.703125 85.999184 2138.802979 90.05545 428340.5625 90.059807 6139.217773 91.05455 12970.163086 92.547821 4866.864258 92.554077 18643.158203 93.070312 85841.078125 95.049423 2478.358154 95.08596 378623.71875 97.101578 92926.289062 100.23114 2432.296143 105.070297 14547.811523 107.078377 4525.094727 107.085823 140187.328125 107.091187 2781.089844 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53432.414062 219.20993 25058.849609 221.22551 11817.895508 231.210312 36144.984375 231.971893 2078.030762 233.225784 10679.738281 235.241577 8557.06543 243.211594 2330.891846 245.225967 37417.082031 247.241028 14883.957031 248.962524 2170.07959 249.259018 7074.131836 257.227509 3209.344482 259.241028 22947.322266 261.256927 41584.507812 266.524323 2860.924316 273.257782 5899.17627 275.27243 31361.4375 287.272339 7476.432129 287.302795 2295.141602 289.289062 18171.798828 301.288208 4531.101562 315.304108 10422.206055 320.489441 2484.304932 371.36615 262270.40625 385.377869 2682.931152 396.911011 2477.782959 414.408386 3319.952881 424.353271 2640.619629 460.278839 6047.269043 460.413788 1029770.5 460.548523 8155.752441 464.863251 2431.554688 END IONS BEGIN IONS TITLE=CCMSLIB00017426871 PEPMASS=460.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h19-27,31H,7-18H2,1-6H3,(H,32,33)/t20-,21?,22?,23?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=QIGBDBGEAUGIPC-MKHKRRJCSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426871 SCANS=374 51.154411 13536.474609 51.15707 126969.101562 52.193771 4005.156006 53.039421 5607.585938 55.05508 80314.914062 57.070751 58452.261719 67.054962 150493.140625 67.058548 7614.062012 69.070602 149188.109375 71.082619 7202.609863 71.086258 94347.0625 77.039558 3763.792725 79.054802 75531.1875 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161.951279 5063.241699 163.137497 10123.356445 163.147842 404389.90625 165.163651 91512.820312 175.147964 63746.617188 177.163574 194790.65625 177.179291 7653.228027 179.17923 72993.84375 189.163574 150151.796875 191.16246 8499.798828 191.179123 84316.195312 193.194885 79870.140625 203.17923 210943.25 205.194855 88827.679688 207.210541 82569.65625 217.194855 139458.71875 219.210419 64596.808594 221.225922 36396.550781 231.210556 58358.949219 233.225677 27803.833984 235.240799 21504.681641 243.210632 5658.870117 245.225998 68031.867188 247.241486 43761.953125 249.257248 17332.357422 259.241455 36365.875 261.25708 100273.007812 273.256958 10153.959961 275.27301 72792.40625 287.272583 12712.250977 289.288666 43383.730469 301.287506 17447.273438 312.91684 4497.937988 315.302795 26190.302734 329.31958 14402.879883 371.366272 527927.0 414.40744 8896.399414 460.278534 13972.485352 460.413727 2514351.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426872 PEPMASS=458.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)28(32)33)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27,31H,7-9,11-18H2,1-6H3,(H,32,33)/t20-,21?,23?,24+,25-,26+,27+,29+,30-/m1/s1 INCHIAUX=GNKGPACXPVLVBN-VDRPYSOUSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426872 SCANS=375 53.039509 2729.720215 55.055 14976.609375 57.070789 23396.431641 67.054993 43935.910156 69.070618 49641.3125 71.086304 36429.332031 77.039383 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139.171844 2062.400391 145.100983 30803.759766 147.107651 6403.256836 147.116638 309547.34375 149.123505 2796.05127 149.132339 137274.8125 149.14447 3017.664307 151.147842 24658.90625 159.116745 43166.480469 160.200836 2235.875732 161.132294 272455.0625 163.147842 50531.324219 165.163696 32106.210938 173.132523 29723.435547 175.131851 3661.100098 175.13591 2462.5896 175.147873 153321.03125 175.163132 5455.639648 177.163406 25096.302734 179.164673 3633.465576 179.179321 29006.203125 186.141251 2783.601562 187.147827 34652.085938 189.163528 76224.9375 191.179428 11715.819336 193.19487 26321.771484 201.163712 57312.597656 203.179367 70330.015625 205.194611 24993.509766 207.209915 15959.589844 215.16185 1904.658447 215.179199 83044.75 217.194733 37226.976562 219.210419 35357.871094 221.226578 7425.589355 229.194748 50864.558594 231.2108 8995.103516 233.225906 43256.980469 235.240784 11772.554688 241.19339 3589.98584 243.210159 94845.070312 243.235107 4748.245605 245.225266 10869.836914 247.241562 27763.111328 257.225861 43721.421875 259.241577 48531.074219 261.257141 17444.904297 271.242096 8752.388672 273.256775 40241.242188 275.274445 3337.01709 285.256439 11213.137695 287.272644 45656.683594 289.288452 2579.898926 299.272064 9024.688477 301.288177 12966.100586 313.288452 12611.636719 327.303741 4976.888672 369.350739 602455.5 458.398529 67639.0625 483.430573 2913.534912 END IONS BEGIN IONS TITLE=CCMSLIB00017426873 PEPMASS=545.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37(31(35)36)19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29H,6-20,34H2,1-5H3,(H3,35,36)(H,38,39)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=NIBYBBMGSSHZNH-CNRLCHSASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426873 SCANS=376 53.494831 17120.308594 54.044849 31887.576172 54.047749 137003.328125 55.029709 18227.646484 55.05508 121485.5625 55.720661 20064.289062 57.070728 86347.265625 60.05352 24247.671875 60.05645 407446.90625 60.605259 112334.4375 60.608681 715328.9375 67.055092 159144.328125 68.050438 17887.662109 69.070671 193334.578125 70.065872 2515091.0 71.049889 62194.417969 71.086197 87727.117188 72.056168 25180.34375 72.077423 39924.523438 72.081497 971737.1875 72.084679 22619.175781 79.054817 121878.75 81.06562 28379.1875 81.070503 597453.75 83.086098 352907.21875 85.076553 18976.265625 85.101753 30385.390625 88.076317 42012.738281 91.055023 34627.066406 92.550781 116254.757812 93.07032 248694.296875 95.062523 18485.064453 95.079803 38313.152344 95.086014 1035600.5 95.092461 21742.396484 97.076462 418366.96875 97.101707 191388.4375 98.060402 165303.15625 99.044327 43609.25 105.070297 42790.753906 107.085876 347335.6875 109.101486 748731.25 109.109039 28388.017578 111.117104 121497.789062 112.081139 19697.980469 112.087196 1296563.75 113.071312 65721.273438 114.055229 25520.046875 114.09642 29858.183594 114.102798 2619112.5 115.086777 94223.929688 116.064346 35004.785156 116.070801 2438581.25 119.085854 56084.894531 121.101311 409368.71875 121.10939 30414.859375 123.116943 340027.9375 125.13295 39560.640625 127.207283 17505.308594 130.089844 19937.892578 130.097504 1248288.75 131.128967 22582.132812 133.101334 72670.578125 135.116837 485197.53125 136.366867 40617.835938 137.132309 152288.578125 140.08194 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545.611755 69314.507812 545.652039 91712.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426874 PEPMASS=545.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29H,6-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=YIRYAPZUYJMFLQ-CNRLCHSASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426874 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[M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H60N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29,37H,6-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=WSZQEAJUQAMKJW-CNRLCHSASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426875 SCANS=378 53.494831 17120.308594 54.044849 31887.576172 54.047749 137003.328125 55.029709 18227.646484 55.05508 121485.5625 55.720661 20064.289062 57.070728 86347.265625 60.05352 24247.671875 60.05645 407446.90625 60.605259 112334.4375 60.608681 715328.9375 67.055092 159144.328125 68.050438 17887.662109 69.070671 193334.578125 70.065872 2515091.0 71.049889 62194.417969 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24639.445312 313.287506 24241.726562 369.3508 583557.25 386.37851 25097.992188 395.111328 14954.296875 440.424042 318335.5625 480.427826 15399.1875 482.447723 12757.222656 483.42746 33062.148438 484.413666 654578.5625 497.455017 91680.273438 499.472198 243501.65625 525.452148 125615.40625 526.438049 16396.068359 543.461853 6280199.0 543.631042 47423.644531 END IONS BEGIN IONS TITLE=CCMSLIB00017426877 PEPMASS=565.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C 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547.434143 29991.359375 565.444031 69043.804688 END IONS BEGIN IONS TITLE=CCMSLIB00017426878 PEPMASS=543.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,37H,6-10,12-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=TZVRXERBJMYHIF-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426878 SCANS=381 53.821369 12928.548828 53.823711 31531.271484 54.993889 10686.969727 55.055031 61925.210938 55.49662 13168.043945 57.07082 59767.640625 60.056419 335307.25 60.381321 48469.402344 60.384689 323663.0625 64.110321 10426.279297 67.054993 169784.0625 68.050247 19425.966797 69.070633 168621.125 70.065826 1512444.75 71.049789 27758.021484 71.086166 84548.882812 72.081444 372674.71875 79.054817 163768.0625 81.070442 1268467.375 83.086029 182248.765625 85.101646 35501.179688 87.079483 13210.152344 88.502327 10477.060547 89.314362 9706.881836 91.054642 189109.171875 92.553253 86401.921875 93.070312 362008.4375 93.07605 20664.478516 95.04953 24002.123047 95.079681 24227.275391 95.085953 763307.375 97.076309 265523.65625 97.101486 149387.390625 98.060417 116518.398438 99.044258 23494.279297 100.920967 12327.501953 105.070129 324332.34375 107.085777 384722.0625 109.093613 12292.697266 109.101379 568114.75 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318335.5625 480.427826 15399.1875 482.447723 12757.222656 483.42746 33062.148438 484.413666 654578.5625 497.455017 91680.273438 499.472198 243501.65625 525.452148 125615.40625 526.438049 16396.068359 543.461853 6280199.0 543.631042 47423.644531 END IONS BEGIN IONS TITLE=CCMSLIB00017426879 PEPMASS=565.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-29(30(38)39)10-7-19-36-31(34)35)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,37H,6-10,12-20H2,1-5H3,(H,38,39)(H4,34,35,36)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=TZVRXERBJMYHIF-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426879 SCANS=382 52.379581 1480.934448 53.958981 1637.442749 61.169971 1586.35437 62.826839 3419.047119 77.814987 1595.011597 81.070267 1838.069702 92.549591 10809.927734 103.094391 1765.607788 108.027023 1839.348877 121.534927 2127.662109 126.938293 1825.707642 137.068405 2858.020264 138.052185 4608.243652 161.688416 1983.291626 162.063629 21615.455078 166.767181 1750.010986 179.089966 19062.138672 180.074112 25982.800781 197.1008 19279.029297 421.738403 2202.645996 505.411407 24727.53125 506.393372 12571.021484 547.434143 29991.359375 565.444031 69043.804688 END IONS BEGIN IONS TITLE=CCMSLIB00017426880 PEPMASS=543.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=KNQXKHKUVZXSNR-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426880 SCANS=383 53.821369 12928.548828 53.823711 31531.271484 54.993889 10686.969727 55.055031 61925.210938 55.49662 13168.043945 57.07082 59767.640625 60.056419 335307.25 60.381321 48469.402344 60.384689 323663.0625 64.110321 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119.07708 16300.959961 119.085617 321718.21875 121.092537 11492.40332 121.10125 334652.21875 123.11676 232377.109375 125.132584 45857.070312 130.089722 16793.939453 130.097397 876554.6875 131.085358 77631.734375 131.129395 29083.294922 133.101013 336119.53125 135.11673 468361.65625 135.862595 22829.341797 137.132324 100008.84375 140.081497 36316.035156 141.065628 17061.402344 145.101151 131346.59375 147.107224 12818.056641 147.116562 787757.8125 147.128372 27076.507812 149.132355 359483.46875 149.144562 15764.423828 151.148453 54056.3125 151.206284 12326.260742 154.086029 320775.625 154.098297 23985.611328 157.108429 74918.539062 158.092178 1896321.375 159.116302 116149.023438 161.120819 7721.17334 161.132156 648653.3125 163.14798 122874.632812 165.163269 55863.65625 169.144836 20522.496094 173.131958 74945.023438 174.110641 13176.304688 175.118698 3971290.25 175.147232 323113.46875 175.159378 9642.631836 177.163559 61115.027344 179.179123 41758.328125 187.147659 91003.914062 189.163437 116769.734375 191.179276 27695.425781 193.195419 42723.589844 201.163254 139146.109375 203.179504 93188.359375 205.195099 44292.59375 207.210968 47272.9375 215.179016 157029.453125 217.194733 75724.8125 219.210526 65119.101562 229.194611 99856.359375 231.210236 15323.154297 233.088776 11998.054688 233.226135 57347.390625 243.210602 133382.921875 245.22493 13122.254883 247.24147 33859.59375 257.22525 74929.664062 259.240784 93945.828125 261.25708 28111.113281 273.257355 55346.367188 285.258514 14004.838867 287.273468 69975.851562 291.796509 15258.74707 301.289062 24639.445312 313.287506 24241.726562 369.3508 583557.25 386.37851 25097.992188 395.111328 14954.296875 440.424042 318335.5625 480.427826 15399.1875 482.447723 12757.222656 483.42746 33062.148438 484.413666 654578.5625 497.455017 91680.273438 499.472198 243501.65625 525.452148 125615.40625 526.438049 16396.068359 543.461853 6280199.0 543.631042 47423.644531 END IONS BEGIN IONS TITLE=CCMSLIB00017426881 PEPMASS=565.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N4O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(37-31(35)36-19-7-10-29(34)30(38)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H3,35,36,37)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=KNQXKHKUVZXSNR-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426881 SCANS=384 52.379581 1480.934448 53.958981 1637.442749 61.169971 1586.35437 62.826839 3419.047119 77.814987 1595.011597 81.070267 1838.069702 92.549591 10809.927734 103.094391 1765.607788 108.027023 1839.348877 121.534927 2127.662109 126.938293 1825.707642 137.068405 2858.020264 138.052185 4608.243652 161.688416 1983.291626 162.063629 21615.455078 166.767181 1750.010986 179.089966 19062.138672 180.074112 25982.800781 197.1008 19279.029297 421.738403 2202.645996 505.411407 24727.53125 506.393372 12571.021484 547.434143 29991.359375 565.444031 69043.804688 END IONS BEGIN IONS TITLE=CCMSLIB00017426882 PEPMASS=503.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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56425.347656 134.045105 9238.004883 134.104706 6667.472168 135.065521 5826.621582 135.11673 436885.375 136.120117 17756.300781 137.13237 107524.890625 137.142029 9664.165039 139.148224 7203.717285 147.116669 117551.773438 148.120361 32022.5625 149.132401 472533.34375 150.135483 16664.900391 151.147934 82939.875 159.11702 13773.540039 161.132156 100438.679688 162.135086 27194.628906 163.147964 285458.1875 164.150833 8745.072266 165.163681 60254.230469 166.167023 5797.423828 175.147644 54966.0625 176.151489 11514.292969 177.163559 107700.398438 179.179214 37377.320312 185.740616 5181.805176 188.151703 6887.250488 189.163727 95977.890625 191.179306 38000.121094 193.195053 55421.316406 203.179245 130124.84375 205.194717 41513.8125 207.210312 43173.0 215.179337 7206.263672 216.184006 6723.436523 217.194687 93633.195312 219.210754 32041.929688 221.226318 16368.848633 231.210709 36458.015625 233.226196 15376.530273 235.241882 10591.345703 243.21167 6259.887695 244.214569 6143.748047 245.227295 28837.126953 247.24144 37440.261719 249.25589 6769.703125 257.224335 8993.402344 259.240784 25815.898438 261.256989 57309.328125 273.257324 6485.110352 275.272644 44268.542969 287.27359 14451.786133 289.288666 21574.244141 301.288818 8590.695312 315.30307 10994.135742 369.351318 22947.923828 370.353638 59044.820312 371.365417 249601.203125 444.383118 128747.234375 457.416046 27300.976562 486.389771 6336.40332 503.419708 2897340.5 503.499969 12351.938477 513.054077 5947.968262 END IONS BEGIN IONS TITLE=CCMSLIB00017426883 PEPMASS=503.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h19-27,33H,6-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,21?,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1 INCHIAUX=YFUCLMDWHQNMBV-JHKIVJHGSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426883 SCANS=386 50.93885 3107.209961 51.313869 3383.735596 55.052601 5688.776367 55.05508 50668.28125 55.93248 17204.765625 55.935532 128639.375 57.068661 3820.064209 57.070751 44005.441406 59.358582 3381.28125 59.36174 3269.013428 67.051552 6609.577637 67.05497 106367.859375 69.070587 98509.757812 70.029404 17854.945312 71.086273 51234.496094 71.092171 3259.760986 74.02433 112850.859375 74.573021 3627.230225 76.040359 4038.723633 79.054764 52813.597656 81.070473 369206.40625 82.073914 8499.844727 83.078484 4901.073242 83.086113 196496.5625 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H52N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,19-20,22-27,33H,6-8,10-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1 INCHIAUX=NUFBTJTTZURZNI-NIYVHLAUSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426884 SCANS=387 52.306671 5205.217285 53.039341 5610.933105 55.055069 57400.082031 55.70858 22277.501953 55.711559 143981.375 57.070709 77243.015625 65.801277 6478.020996 67.051552 9983.083008 67.054977 168349.421875 68.050117 19088.222656 69.07061 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1037527.3125 396.361511 47588.535156 424.358154 10177.932617 442.366699 255112.28125 442.428589 10223.518555 455.399139 25473.220703 484.377899 16451.652344 501.40387 2862948.0 502.406738 13682.959961 END IONS BEGIN IONS TITLE=CCMSLIB00017426885 PEPMASS=523.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H52N2O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(33-27(29(35)36)18-28(32)34)13-15-30(21,4)26(23)14-16-31(24,25)5/h9,19-20,22-27,33H,6-8,10-18H2,1-5H3,(H2,32,34)(H,35,36)/t20-,22?,23+,24-,25+,26+,27?,30+,31-/m1/s1 INCHIAUX=NUFBTJTTZURZNI-NIYVHLAUSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426885 SCANS=388 51.594082 3698.865967 58.15078 2136.193604 58.1539 22654.585938 69.096024 1598.68689 72.189827 1702.370361 75.403267 2065.732178 81.070282 6602.867188 90.171997 1957.158325 92.550667 12578.744141 95.085922 2730.243652 105.070213 2032.764893 109.101463 2478.421875 110.021492 4075.472168 116.376762 1944.105225 120.989609 5149.668945 138.007355 1397.106567 138.015961 91857.53125 147.116333 5128.944824 155.04248 126767.625 297.182678 2152.144775 390.966919 2381.42334 420.358917 10458.883789 438.370148 9178.536133 464.348846 79716.078125 479.395935 29355.935547 523.385864 432319.59375 524.387146 6033.331055 END IONS BEGIN IONS TITLE=CCMSLIB00017426886 PEPMASS=518.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=WZTUTBYVVVSUPJ-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426886 SCANS=389 51.64994 1438.885986 52.538811 1668.624878 55.054951 6605.450684 57.07056 2776.794678 57.602051 15986.825195 64.792953 1619.142334 67.055023 10612.950195 67.32061 1830.15332 69.07061 18049.019531 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6525.724609 151.147919 10701.475586 154.085968 7031.017578 159.116867 3021.908936 161.132462 11883.630859 161.143982 2102.431641 163.147614 24596.371094 165.163605 6605.163086 175.147552 10272.000977 177.163376 12073.603516 179.179138 4730.156738 189.163528 9090.114258 191.180069 3708.161377 193.195465 5673.72998 196.098145 1993.849854 203.179443 19328.822266 205.194824 6012.105469 207.210205 4663.993652 208.205643 3652.01001 210.148376 12604.329102 215.178741 4671.190918 217.195145 9734.625977 219.210342 5370.54248 221.226196 2269.002441 231.211502 4617.276855 233.2267 2143.783936 238.142685 14739.628906 243.211578 3855.094727 245.226257 3324.641602 247.241943 1993.54541 261.257629 4808.01709 270.203735 2059.900391 275.27359 2283.954346 345.058655 2115.109619 369.350189 7271.967773 371.320404 4388.888672 371.364655 23154.583984 386.342926 2389.461426 456.418976 24412.421875 484.41333 4249.681641 486.393646 9216.076172 500.407715 4913.175781 501.41748 2718.630127 518.418701 365753.4375 519.419556 6445.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017426887 PEPMASS=518.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=WZTUTBYVVVSUPJ-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426887 SCANS=390 50.712749 4470.842285 54.043221 2389.972656 54.819401 1655.13208 55.054852 3815.227783 57.070259 3474.976318 57.601871 15993.78125 57.60574 3491.55127 59.690559 1611.677002 67.054642 5822.292969 68.049759 3560.335205 69.070183 8017.5625 70.065857 78700.539062 70.870041 2158.399658 71.085892 2069.726074 78.742233 1666.084106 79.054413 3630.244385 81.070511 16166.571289 82.065437 2478.962402 83.086197 9364.787109 84.080948 2289.063477 85.017067 1999.127808 86.096977 38672.761719 91.054092 5899.086426 92.550308 8260.016602 93.070488 9641.30957 95.085983 51135.808594 96.081047 1873.667236 97.101608 3958.124023 105.069992 9353.595703 107.085983 12621.523438 109.101387 12042.352539 110.096352 2357.870117 111.116882 2574.867432 114.05513 59556.609375 114.063057 3441.830322 115.063087 13621.519531 116.07077 107646.523438 117.069481 2585.664551 117.361198 1888.859131 119.084846 8638.386719 121.101173 10511.339844 123.079613 5986.530273 123.116348 6819.283203 124.111641 2436.22998 131.08493 4919.106934 132.092712 3129.573975 132.101746 43014.613281 133.1008 10834.870117 135.116943 17509.087891 143.085037 2481.973389 145.10112 11489.623047 147.116364 16832.261719 149.131485 8264.824219 153.978378 2197.500977 154.0755 2420.04126 154.085968 26905.267578 156.100098 2912.107422 157.100861 2440.335205 159.115768 9001.814453 161.132309 15084.232422 163.146973 6041.487793 166.15799 7648.137695 170.116135 2489.513916 173.131912 4924.739746 175.147095 4950.516113 177.163147 3148.009277 185.132233 1905.446045 187.147293 2809.956299 189.16275 4312.056152 193.194107 2185.079834 196.096573 2704.707275 199.147202 2284.963623 201.162292 5638.458008 203.17897 3431.97876 208.205887 12726.520508 210.148621 45776.15625 215.178238 3958.616943 229.194092 3313.428223 238.143478 24128.828125 242.811646 2272.070801 247.240829 2624.986572 248.349304 2123.963379 251.668961 2109.13916 271.243408 1991.64917 327.055847 2258.544434 327.301758 2402.617432 369.353424 9564.319336 374.266418 2396.127441 400.355743 3456.151367 406.767426 2328.093994 438.405914 4706.70752 456.418945 92635.367188 472.373749 2802.225342 486.39386 40722.859375 500.402039 19001.388672 501.409088 6069.148438 518.414124 265707.3125 535.781555 2406.568359 END IONS BEGIN IONS TITLE=CCMSLIB00017426888 PEPMASS=518.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,33H,6-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=WZTUTBYVVVSUPJ-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426888 SCANS=391 50.713032 5382.58252 53.3736 1897.921021 53.998459 1816.213623 55.054989 7182.235352 55.600651 1890.171753 57.07066 6688.438477 57.602089 29378.923828 64.935364 2139.71582 67.055 17898.480469 68.050087 5572.977051 69.070633 16145.165039 70.065857 115344.351562 71.086121 9255.389648 72.679482 2134.699951 79.054802 15221.154297 81.070518 45189.808594 81.075157 4933.802246 82.065483 7017.913574 83.073334 3403.659912 83.086159 21161.492188 84.081337 6452.337402 85.101372 3676.792236 87.031532 2769.095459 90.037781 3142.613281 91.054718 12122.392578 92.549553 12112.772461 92.555923 3344.642822 93.070358 36627.085938 94.077843 4459.414551 95.04969 4168.36084 95.079857 3541.79541 95.085999 127931.304688 95.090919 1760.587524 95.092361 2288.673828 96.081017 5228.927734 97.064613 2850.310791 97.101463 14642.410156 98.096672 2321.16748 105.07019 30541.035156 106.078827 2492.637207 106.08567 1993.609131 107.0494 15562.083008 107.085831 37582.324219 108.057373 3192.878174 108.08062 4319.23877 108.09333 3063.638428 109.065132 5104.188477 109.101448 36359.882812 110.096764 3633.800049 111.116997 8362.818359 114.055183 81117.976562 115.062859 20580.96875 116.070801 170320.953125 117.07016 12042.521484 118.032501 4051.772217 118.077438 2484.559326 119.085587 25541.375 120.093246 3665.560547 121.064651 12271.176758 121.101196 27219.890625 122.072861 4554.469727 123.080307 13632.841797 123.116623 15621.349609 124.507118 2616.817139 125.096046 3264.676025 125.131813 3002.126709 128.062195 3828.265625 129.069458 6421.869629 130.086319 3212.832764 131.08548 21700.005859 133.10112 36149.828125 135.080063 4390.626465 135.116776 36933.933594 136.087921 15553.868164 137.096069 5076.124512 137.132324 7819.84668 138.21434 2438.023682 139.009995 2388.305908 141.06929 4456.547852 142.077133 2620.874023 143.085617 15640.802734 144.092957 5342.249023 145.101028 31276.392578 147.080719 5163.991699 147.116745 26262.638672 149.096649 2777.246094 149.132446 28561.685547 151.14859 2626.862549 154.08609 48802.007812 155.085358 3995.031006 156.091537 3134.907959 156.10289 5281.083496 157.100861 29367.261719 158.109116 11489.444336 159.080597 4231.544434 159.116653 36100.0 160.124802 3501.070068 161.095978 19772.791016 161.13237 15525.083984 163.110809 3417.258789 163.147827 11739.361328 164.143219 3209.112793 165.163742 3972.251221 166.158752 15543.180664 169.100784 6407.559082 170.118011 18962.880859 171.116562 10992.161133 172.123062 2599.930664 173.096481 3538.484131 173.132935 12663.267578 175.111465 9772.782227 175.147903 10417.293945 177.126617 3177.570801 177.163727 9571.750977 179.179367 3774.431885 183.115601 4833.563965 185.132492 7634.151855 187.147736 10966.371094 189.126984 4310.943359 189.163391 6482.759766 191.178543 3689.733398 193.122543 2550.057129 193.196136 2680.098877 196.097168 8756.293945 197.132202 5543.558594 199.147598 13235.112305 201.163956 8110.790039 203.178925 4521.452637 204.658951 2661.430664 205.194626 3336.268555 208.205902 18114.472656 210.148575 73169.992188 211.129379 2748.408447 211.147491 13379.821289 213.163712 8199.350586 215.179398 4222.626953 217.194992 5274.17627 227.179489 2733.334717 229.158066 7882.996582 229.195084 4805.263184 231.174072 4849.97998 233.225632 3823.38208 238.142899 17861.152344 239.179474 3511.758057 241.19429 5436.239258 243.174866 3841.053467 243.211349 5452.858887 245.225449 7957.855469 247.241394 15005.248047 253.195816 6473.420898 255.210342 3010.204346 261.256317 4414.335938 271.206329 6702.720215 271.239594 4328.337402 311.278229 2698.258545 312.278931 2782.995605 313.287628 3133.825195 341.318512 2822.299072 351.303833 11355.800781 353.318695 2426.106201 355.298737 6890.464355 356.30658 41599.429688 365.319489 5415.992676 366.327362 44516.871094 367.335693 8713.966797 368.345581 3959.401123 369.266449 5015.578613 369.314301 144903.421875 384.337799 116109.15625 388.283051 2990.055664 400.355865 8661.498047 410.375763 2849.074219 438.40741 8692.563477 456.41922 104279.484375 472.372437 3065.283203 484.412811 6779.335449 486.393768 47349.378906 500.40744 32226.457031 501.417725 7363.258301 518.418823 552893.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426889 PEPMASS=516.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(33-28(30(36)37)13-14-29(34)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28,33H,6-8,10-19H2,1-5H3,(H,34,35)(H,36,37)/t21-,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=JQAPDHJRZUWJSR-SHVDTXLYSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426889 SCANS=392 51.860989 1808.867798 55.055099 11812.332031 57.070789 17614.714844 57.377899 5157.513184 65.039383 2555.192383 67.054947 30593.28125 68.049561 2550.220947 69.070587 32500.939453 70.065826 49148.21875 70.536278 2209.423828 71.086327 17785.429688 75.650299 1856.009155 79.054787 29367.451172 81.070457 157399.484375 81.07444 2337.477051 83.081573 2186.641357 83.08609 31182.291016 84.044807 7449.397949 84.089157 2383.787109 85.101639 6574.83252 86.060387 9078.619141 86.096832 11771.945312 87.055603 6002.245117 91.054619 29094.71875 92.552948 21898.650391 93.064468 3941.541504 93.070343 77617.640625 94.078056 8638.368164 95.049438 7683.388672 95.079773 5552.4375 95.085953 148738.0 95.090714 2491.934326 95.092339 3351.811523 97.101471 28443.205078 102.055252 4344.93457 105.070198 63137.476562 107.049438 27148.650391 107.085777 73032.929688 108.05722 9300.34082 108.093697 3052.526611 109.065002 5255.370605 109.101402 78662.90625 111.080772 5946.10791 111.117088 25892.724609 114.055 6737.138184 116.033997 2901.490234 116.070747 321882.40625 117.070129 15764.929688 118.077797 7948.046387 119.085716 51295.996094 120.093262 4156.581543 121.065018 28416.732422 121.101257 63550.546875 122.072441 4884.706055 123.080559 18291.669922 123.116837 44409.382812 125.132423 6621.758301 125.827377 2230.809082 128.062485 2977.898438 129.070084 13027.003906 130.049606 9867.795898 131.085434 39187.191406 132.065643 39122.878906 132.101608 10403.124023 133.060516 23796.626953 133.101028 73876.523438 134.108978 4212.484375 135.080292 7894.889648 135.106262 3436.14624 135.116745 95002.117188 135.125 1679.980713 135.127472 2545.12085 136.088257 26078.078125 137.096237 3299.770752 137.132034 20962.201172 139.074799 3985.108643 141.069519 7127.41748 142.07692 4046.983887 143.085419 56436.863281 144.093079 7186.174805 145.064468 3790.192871 145.100937 49113.980469 146.109238 3370.80127 147.080139 10339.514648 147.116623 77030.59375 147.128357 3158.353516 148.060089 30881.544922 148.087646 2756.363037 149.09581 8270.514648 149.132339 55567.503906 151.074844 3352.49707 151.147934 13624.330078 155.084869 13495.350586 156.092987 15712.507812 157.101013 48585.035156 158.108902 27125.978516 159.080444 8183.79541 159.103439 3686.552246 159.116592 73054.25 160.124634 5193.641602 161.095932 36330.785156 161.132233 63819.148438 163.111588 6234.100098 163.148041 27602.376953 165.163391 9493.413086 168.065002 4748.219727 169.100891 13917.111328 170.107925 3316.4729 171.116165 24344.285156 172.124939 4201.743652 173.095612 5951.449219 173.132248 30371.570312 175.111816 17896.486328 175.147919 34104.421875 176.119049 6678.51416 177.127548 8478.631836 177.163437 17615.507812 179.179001 8877.592773 183.116089 13909.157227 185.132019 14082.389648 186.075684 10645.537109 187.111038 5706.657227 187.14772 17977.232422 189.127853 5825.10498 189.163422 14454.811523 191.179337 8636.742188 193.12265 3718.516113 193.194901 12104.236328 197.132751 14991.939453 198.139587 3806.613281 199.148331 16720.755859 199.370941 2797.031982 201.127106 6313.913574 201.163727 24167.013672 203.143066 5111.767578 203.179123 14043.855469 205.194702 10999.263672 206.203278 3231.950928 207.210831 8861.77832 211.147827 35027.0 212.156158 4098.793457 213.163284 13455.838867 215.142929 6638.358887 215.178314 12760.929688 217.194595 8755.350586 218.348053 2565.679443 219.21077 12429.124023 221.224976 3418.480957 225.163147 10383.922852 227.17865 9009.765625 229.158386 19554.630859 229.195099 14466.307617 231.210861 5171.854004 233.226044 11776.491211 239.178894 6924.622559 240.105164 5484.594727 241.194153 3463.490234 243.173615 5509.814453 243.210388 18617.451172 245.22583 8305.342773 246.232193 5763.178223 247.241562 45437.480469 253.194687 21088.388672 255.209412 2566.797607 257.191345 3812.388672 257.225067 12220.525391 259.241058 12593.119141 261.257996 5907.621582 271.204346 16216.724609 271.240112 4473.263672 273.256531 5159.152344 275.271515 3332.438477 281.225494 3690.50293 285.257965 4585.501465 287.27298 7205.257324 289.289337 2937.379639 299.236603 3041.865967 301.288757 3126.990723 303.269257 5119.469727 312.279999 3376.747314 313.287842 10884.483398 327.303314 3156.349609 339.303375 3265.891113 341.319244 6644.657227 351.304474 16549.958984 355.297913 20559.326172 356.306396 124092.671875 356.341522 4044.824463 365.319977 10838.867188 366.327271 93686.664062 367.333984 22310.533203 369.313202 382470.6875 369.351929 60160.132812 383.330261 5384.286621 384.337616 292715.96875 384.389893 5641.342773 516.404114 152708.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426890 PEPMASS=517.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=FXGIWOXNDUGHSL-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426890 SCANS=393 52.1483 1873.233765 53.694241 1685.907227 55.054909 6980.11084 57.07061 8473.970703 57.489571 3839.539795 57.492691 38290.601562 57.656471 1716.371582 61.43985 1712.539062 66.155869 2070.205322 67.054909 18179.193359 69.070648 21233.96875 71.085999 8516.740234 79.054764 7474.748535 81.070427 57071.167969 83.086113 29041.458984 84.039886 4683.87793 84.044968 95682.851562 85.02874 3818.591309 85.101738 6413.629395 90.037598 9577.570312 90.135002 2107.108154 92.553902 8476.697266 93.070236 24188.601562 95.08596 85725.84375 96.089081 2427.57251 97.101578 17777.482422 98.266403 2038.175781 101.071213 17461.634766 102.055328 3760.744873 105.070038 3306.317383 107.085747 30926.013672 109.093697 2261.630127 109.10144 59582.800781 109.106827 1207.54248 109.109009 2236.373047 110.104683 3903.894775 111.117188 19353.205078 118.032127 18380.839844 119.085449 3443.132812 121.101196 32733.607422 123.116837 36905.046875 125.132362 6087.017578 129.356644 3419.761719 130.049789 336203.03125 133.060654 7077.912109 133.100937 7706.319824 135.116653 56640.761719 136.12001 3113.555176 137.132034 17049.966797 147.066956 3455.137451 147.076202 165953.78125 147.116531 11020.34375 148.120621 2606.278564 149.132309 56421.402344 150.135681 8748.243164 151.148178 11994.564453 161.132568 9907.81543 163.147888 38775.710938 165.163483 10051.74707 175.148026 7197.94873 176.151428 2542.166016 177.163345 16909.28125 179.178513 3824.833252 189.162582 12945.241211 190.165588 2188.496094 191.17923 6273.273926 193.195007 5485.085449 203.179443 18834.947266 205.195892 3583.969971 207.210709 5752.015137 217.193802 11859.942383 219.210297 3824.898682 221.226807 2317.361084 231.211029 3845.736328 232.212341 2270.773438 233.226181 4350.165039 245.226578 3578.712402 247.24202 4470.068848 259.240143 3782.615479 261.257629 3044.617676 275.273682 3845.525391 298.466461 2211.448486 306.527588 2297.835205 356.50415 2454.50708 370.35437 4182.708984 371.36615 24791.378906 400.400543 12954.463867 426.412567 2451.625488 471.428528 7119.144043 489.430542 3106.578369 517.353516 4370.459961 517.435181 732903.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017426891 PEPMASS=517.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=FXGIWOXNDUGHSL-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426891 SCANS=394 55.054951 10031.241211 55.057339 1764.686157 57.070541 7755.922363 57.48962 5836.430176 57.492729 48163.195312 59.516361 2018.736816 59.988838 2070.133057 61.875969 1803.687012 67.055 19322.673828 69.070587 22439.904297 71.086037 8724.918945 79.054916 12927.671875 81.070473 83895.757812 81.334648 2191.743896 83.081467 2891.556396 83.086143 38682.523438 84.044968 123836.867188 85.028862 3425.99292 85.101761 5217.045898 91.05455 6790.202148 92.550293 21069.841797 93.070251 30763.453125 95.085968 118799.15625 95.090973 1718.406494 95.092278 2063.124512 97.101608 23221.761719 101.071083 20099.970703 102.055206 6085.855957 105.070137 5866.839844 107.085762 44708.996094 109.101433 88423.75 109.109177 3384.480957 111.117264 14774.310547 116.070847 7792.753418 119.085838 4941.668457 121.101257 53507.613281 123.11689 43567.441406 125.132462 6532.169922 129.356445 4361.543945 130.049835 437648.53125 130.969452 2182.05957 133.101044 8653.387695 135.106277 3107.378418 135.11673 72215.1875 136.120514 3997.093994 137.13237 19340.431641 147.067352 3542.747559 147.076248 177468.453125 147.116577 18362.787109 148.120758 3165.65332 149.132355 72440.507812 150.135941 3255.256348 151.148193 11447.8125 161.132538 15256.660156 163.147842 52267.246094 165.163651 6639.915039 175.148254 9119.181641 177.163422 17246.751953 179.179016 3750.457764 189.163559 14296.829102 193.193954 4789.828125 203.179657 16704.775391 205.195267 7354.161133 207.209686 4717.345703 217.195358 8769.042969 219.211105 2545.670166 231.210617 4431.202637 245.226471 3968.207031 259.241974 4075.662109 261.256866 8716.460938 275.272705 5522.226074 286.508423 2325.51123 367.333435 2367.070801 370.317017 5170.129883 370.356934 4139.84082 371.365875 28589.160156 384.33432 2506.123291 385.342255 2737.926025 388.393127 2843.147461 469.990723 2280.112793 471.428772 11077.717773 493.592377 2456.727539 500.408844 7472.352051 517.435242 930895.1875 517.594055 6392.856445 END IONS BEGIN IONS TITLE=CCMSLIB00017426892 PEPMASS=517.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h20-28,34H,6-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,22?,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=FXGIWOXNDUGHSL-NQAIAMTDSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426892 SCANS=395 52.2043 1620.828613 56.187538 1603.946655 60.09269 1373.613037 60.652431 1429.129395 63.12014 1447.788086 63.372028 1440.575928 69.070778 2212.540527 70.065819 11410.094727 70.230392 1579.257324 73.833633 1590.768555 77.30529 1971.472412 77.989906 1734.08374 80.215981 1592.312256 81.070602 5767.931152 91.05468 1787.726318 92.547813 2935.517578 92.554008 8939.150391 93.070297 2887.075684 93.957207 1906.752075 95.086197 6905.381836 95.393982 1836.93396 105.070412 6429.910645 109.101341 2783.896484 114.102821 3825.205078 115.086853 11890.291016 116.070747 34722.441406 117.070183 2158.644287 119.086037 2739.619629 121.101303 4165.04541 123.007004 1931.342773 123.116737 2454.135986 131.085709 4964.464355 133.096756 41191.03125 135.11676 2755.352539 145.101471 6844.268555 147.116989 5379.598145 157.101013 2485.667725 159.116486 13449.249023 161.132477 4599.272949 166.004333 1735.612427 173.132965 5354.004395 187.147812 4543.89209 199.149368 1992.550171 201.16449 3420.449219 213.163879 4305.745117 241.193527 2558.635742 260.358704 1848.407959 367.335846 33120.054688 367.379852 3328.034668 385.346619 12311.058594 437.554993 1999.449097 499.421265 12066.915039 517.418945 2839.23877 517.489807 3403.490967 END IONS BEGIN IONS TITLE=CCMSLIB00017426893 PEPMASS=515.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54N2O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(34-28(30(36)37)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,20-21,23-28,34H,6-8,10-19H2,1-5H3,(H2,33,35)(H,36,37)/t21-,23?,24+,25-,26+,27+,28?,31+,32-/m1/s1 INCHIAUX=KYSLAHPJZBICCF-SHVDTXLYSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426893 SCANS=396 55.055069 2568.848877 57.07082 3765.460938 57.268799 5905.267578 67.023819 1742.862915 67.055077 10599.458008 67.088417 1779.900635 69.070671 16062.691406 71.086182 4048.898193 76.980568 1814.30896 79.054703 10636.233398 81.065643 3970.87793 81.07048 110115.273438 82.645409 1854.925659 83.086143 15664.735352 84.045059 19656.664062 85.101639 2494.590088 87.055962 2289.608643 91.05468 9305.092773 91.976486 1916.092407 92.548126 5041.708984 92.554672 7643.974609 93.070419 18147.296875 95.079773 2649.750977 95.085922 47515.941406 97.101662 10067.610352 101.071411 4137.089844 102.61071 2040.915039 105.070168 24827.287109 107.085747 25304.289062 109.10144 41277.308594 111.116737 11168.591797 116.071167 1861.154541 119.085678 24230.863281 121.101257 24640.488281 123.116867 17145.615234 125.132492 5606.175781 130.04985 62503.519531 131.084717 4249.855957 133.060959 19344.90625 133.101273 26517.990234 135.116745 43290.738281 137.132263 6427.000977 145.1008 8595.569336 147.076279 71668.257812 147.116547 57964.917969 149.132339 29901.876953 151.148117 6802.900879 159.116364 10424.748047 161.132263 58738.019531 161.685059 2165.529297 163.148209 10969.754883 165.163208 9653.854492 168.064819 2557.571777 173.13208 7342.461914 175.147675 30959.505859 177.163712 5363.120117 179.179123 4777.947266 187.147263 9349.605469 189.163681 14403.928711 191.179367 4196.355957 193.19519 5850.86084 201.164001 9155.352539 203.179016 12360.15918 205.194839 5767.619629 207.212112 2396.863525 215.179413 14485.248047 217.194702 6167.398438 218.019363 2195.609863 219.210052 5148.920898 229.193481 10734.106445 233.226318 8230.541016 243.210144 18380.105469 245.225662 3233.216797 247.240906 5546.009766 257.226105 9344.104492 259.24176 8854.870117 261.257538 3701.811279 271.238159 2483.466797 273.257538 5684.43457 287.273468 11079.994141 301.287689 2396.66626 313.289368 2904.649658 322.59256 2227.83252 327.304199 2471.502197 369.350677 132606.828125 515.419373 129546.632812 515.499146 3847.811768 END IONS BEGIN IONS TITLE=CCMSLIB00017426894 PEPMASS=446.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1 INCHIAUX=XASMNYUUXKSSRK-QZGWZMIMSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426894 SCANS=397 53.03936 3308.137695 55.052681 3745.457764 55.055099 41025.550781 56.003792 1803.707397 57.068211 2425.36499 57.070751 35754.574219 59.935188 2109.506836 62.609558 2069.808594 65.039413 2698.216309 67.051521 4456.82959 67.05497 73350.023438 69.066833 3118.118652 69.070633 73739.859375 71.086243 46895.265625 76.03997 334809.0 76.04351 5079.104004 79.004082 2330.443359 79.054863 33267.285156 80.178497 2229.219971 81.07048 288000.84375 81.075493 3061.614014 83.08609 153723.9375 83.091187 5208.198242 85.101631 24545.630859 91.054573 12285.560547 92.551407 29279.443359 93.070343 99851.15625 95.04985 4327.000488 95.08596 419702.09375 97.101593 105763.789062 97.10788 5402.035156 102.2686 2463.045898 105.070183 15457.060547 107.078346 4233.418457 107.085777 146491.203125 109.095863 6738.393066 109.10141 338942.3125 109.891731 2604.830566 111.109337 4531.351074 111.117073 92676.359375 119.085442 18791.546875 121.101257 203053.421875 121.110397 4200.397949 123.103416 3534.512451 123.107773 3415.783203 123.116867 182373.828125 123.126106 2693.241211 125.132507 51907.824219 127.147621 2902.01709 133.100952 29705.041016 135.116699 300126.46875 137.132355 104355.515625 139.148056 8524.469727 147.116638 50804.34375 148.119873 3165.82251 149.123276 6714.221191 149.132355 349090.8125 151.136124 5449.998047 151.148026 83725.085938 153.163651 3776.807861 161.132126 40587.390625 163.133621 5799.167969 163.137527 3973.544189 163.147858 235290.546875 163.162094 5848.768066 165.163589 61477.496094 175.134003 4391.786133 175.147919 37767.289062 177.163559 104269.523438 177.179184 4595.576172 179.179031 45684.019531 187.147583 3417.614258 189.146194 3213.696533 189.163467 84847.382812 191.179138 42562.65625 193.194962 44422.765625 203.160049 5680.191406 203.179276 126175.953125 205.195053 48402.996094 207.210205 50416.738281 217.194717 72163.296875 219.210861 30124.332031 221.225998 14117.092773 231.210358 38160.773438 233.226089 14679.050781 235.241302 12427.97168 238.45018 2781.545898 238.762283 2861.741455 245.226028 45174.613281 247.241348 26503.099609 249.084488 2637.156982 249.257477 6800.875488 257.226379 3565.648926 259.242249 19755.056641 261.257141 52971.652344 273.258087 5976.054688 275.272552 40754.636719 287.273071 7499.587891 289.288208 21254.292969 301.289429 7411.261719 315.303772 12523.021484 329.320892 6398.692871 371.36618 315851.28125 424.908936 3399.683838 446.398224 811865.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426895 PEPMASS=446.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1 INCHIAUX=XASMNYUUXKSSRK-QZGWZMIMSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426895 SCANS=398 53.039742 5593.314941 55.055069 125125.679688 57.068161 7994.959473 57.070721 116797.914062 65.039291 6227.336426 65.385887 6349.384277 67.054977 242683.875 69.070618 210887.453125 69.209106 5201.65332 71.086288 129772.6875 71.537277 6019.686523 76.033684 8316.479492 76.039978 579563.0 76.046303 8603.475586 77.039459 5741.023438 79.054817 117553.625 81.070503 810005.25 81.074112 13529.294922 81.075493 11857.255859 83.086113 446907.4375 85.101753 84119.125 91.054512 36901.933594 92.553978 31446.789062 93.070374 285249.09375 95.049469 7435.617188 95.085983 1217030.875 97.096512 6624.347168 97.101547 303855.65625 97.10788 8782.573242 105.070137 49527.746094 107.078499 11751.640625 107.085831 417717.625 109.065453 6921.277832 109.101433 953312.625 111.117126 258572.875 111.123001 4695.189941 111.682358 5652.66748 119.085587 49724.488281 121.101288 609320.75 121.11058 11295.378906 123.107513 13952.600586 123.11689 508173.0625 125.132507 150921.84375 127.148178 7889.414551 133.101013 80821.539062 135.11673 776208.3125 137.124542 7028.124512 137.132339 272861.125 139.147858 31106.007812 147.116608 124290.59375 149.123306 18565.960938 149.132355 937220.125 151.147919 200658.90625 153.164322 8795.758789 159.119385 6690.116699 161.13237 111003.625 163.147903 596564.625 165.163574 147959.578125 175.133316 12446.166992 175.147751 110324.664062 177.163528 289812.125 177.179306 11125.006836 179.179184 111429.289062 189.163544 215403.109375 191.179276 104972.070312 193.194931 137977.609375 203.159698 11150.364258 203.179199 328876.25 204.825821 6550.088867 205.194977 119852.359375 207.210541 134556.453125 217.194733 199220.90625 219.210251 81288.257812 221.225296 44032.515625 231.210175 97587.570312 233.226486 31566.636719 235.241852 28910.84375 243.210068 8336.073242 245.226074 139149.28125 247.241577 61255.6875 249.257141 19226.785156 259.242035 65518.515625 260.163788 5894.818848 261.257141 136543.984375 273.258606 19155.25 275.273071 101753.242188 287.272766 19657.271484 289.288055 59440.949219 301.288696 21810.933594 315.304504 36393.96875 329.319427 16638.548828 358.780823 6683.346191 371.366333 800922.25 446.269653 15722.50293 446.398285 2131807.75 461.068604 7763.838379 END IONS BEGIN IONS TITLE=CCMSLIB00017426896 PEPMASS=468.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26,30H,6-18H2,1-5H3,(H,31,32)/t20-,21?,22?,23+,24-,25+,26+,28+,29-/m1/s1 INCHIAUX=XASMNYUUXKSSRK-QZGWZMIMSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426896 SCANS=399 52.042419 22921.248047 53.993641 1689.842896 55.055111 34693.113281 67.054916 1880.12854 68.050163 3812.093262 69.070641 15596.324219 70.062187 3108.455322 70.065811 38988.480469 81.07045 14743.164062 91.05452 2348.838135 92.552933 11693.179688 93.070389 7730.10791 95.085777 7999.020996 97.10157 113506.78125 97.108017 3631.270264 105.070084 5652.706055 107.085953 11374.161133 108.080902 2483.561035 109.101341 8365.007812 114.055138 24669.144531 116.070732 84044.179688 116.079033 2372.219482 119.085693 6090.302734 121.101097 7672.109863 123.116737 6638.638672 133.101242 7873.789551 135.116577 10785.40918 137.132736 2962.516602 145.100937 5960.76123 147.116592 12165.55957 149.132111 11281.239258 154.086044 98693.835938 159.116882 5416.113281 161.132446 10166.229492 163.147629 3413.324707 173.132645 4787.563965 175.148193 4621.803223 187.148544 2782.828369 189.163162 2825.051025 191.178787 3386.256348 201.163574 2758.434814 203.17894 2503.443359 213.16333 3150.374023 252.744415 1922.431519 255.210785 12192.351562 328.211365 2213.210205 353.318756 7191.338867 370.277985 2207.064453 372.289978 13478.151367 422.377808 2627.788818 453.141907 1981.394165 468.382416 454396.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017426897 PEPMASS=444.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H49NO2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-27(31)32)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26,30H,6-8,10-18H2,1-5H3,(H,31,32)/t20-,22?,23+,24-,25+,26+,28+,29-/m1/s1 INCHIAUX=PMYCHNZJNVZDRS-DECWBPEHSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426897 SCANS=400 50.38007 1521.630127 51.02388 1887.125732 53.03957 3048.237793 53.81081 1742.349365 55.055092 24111.820312 57.070751 28805.529297 63.18755 1836.637817 65.039307 4864.435547 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259.241638 62161.929688 261.257416 21968.550781 271.241882 7298.403809 273.257233 43405.902344 275.273132 4395.606934 285.257965 5635.725098 287.242523 4297.035156 287.272766 52516.625 299.272583 8067.104492 301.286682 11474.919922 313.288086 14909.8125 327.303589 3429.744385 369.350708 690934.9375 444.382599 57611.382812 END IONS BEGIN IONS TITLE=CCMSLIB00017426898 PEPMASS=545.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H60N2O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-20-30(37)36-31(22(3)4)32(38)39)15-17-33(24,6)29(26)16-18-34(27,28)7/h21-29,31,35H,8-20H2,1-7H3,(H,36,37)(H,38,39)/t23-,24?,25?,26+,27-,28+,29+,31+,33+,34-/m1/s1 INCHIAUX=YCHPEZHLIKIBCL-DLQNHNRSSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426898 SCANS=401 55.055031 226631.640625 57.07074 159574.296875 57.08651 15443.915039 60.603939 85357.109375 60.607361 576989.3125 67.054939 413212.4375 69.070557 406259.4375 70.066002 22039.6875 71.086182 167173.375 71.258377 18401.859375 72.081444 2605789.75 72.084534 32642.720703 72.08577 21663.005859 77.506531 21563.529297 79.054901 262494.03125 81.063423 27122.857422 81.070427 1489447.0 81.074127 24135.570312 83.086067 734292.25 83.091118 28003.431641 84.87796 16759.148438 85.101631 83303.3125 91.054573 71838.359375 92.55162 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PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H58N2O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-20-30(37)36-31(22(3)4)32(38)39)15-17-33(24,6)29(26)16-18-34(27,28)7/h11,21-23,25-29,31,35H,8-10,12-20H2,1-7H3,(H,36,37)(H,38,39)/t23-,25?,26+,27-,28+,29+,31+,33+,34-/m1/s1 INCHIAUX=IQTMEEUZRXNDDY-RSPKFWGQSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426899 SCANS=402 51.24007 11888.885742 52.11488 13916.491211 53.039471 49421.847656 55.055038 127369.195312 57.068581 13153.801758 57.07077 162789.265625 60.38327 20910.251953 61.673969 13782.292969 65.210564 13480.329102 66.047127 17607.457031 67.05497 382899.1875 69.066887 18023.150391 69.070602 360544.15625 71.086258 235270.296875 72.081482 1586996.75 72.084572 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311801.3125 259.241211 318028.25 261.256927 95561.804688 271.240479 89521.304688 273.256805 230682.84375 275.273132 39257.632812 285.257263 61802.234375 287.273041 338980.9375 289.289856 26036.599609 299.272766 63659.523438 301.288086 170201.53125 303.30365 20012.148438 313.288239 95370.742188 327.302917 15981.753906 340.251587 18142.871094 369.350708 3198009.75 495.43692 17752.466797 543.451355 456607.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017426900 PEPMASS=565.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 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526.306213 82567.203125 526.435547 20853032.0 526.567444 118741.648438 526.598877 142558.765625 END IONS BEGIN IONS TITLE=CCMSLIB00017426902 PEPMASS=524.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53N3O2/c1-21(2)7-6-8-22(3)27-11-12-28-26-10-9-23-17-24(36-30(31(37)38)18-25-19-34-20-35-25)13-15-32(23,4)29(26)14-16-33(27,28)5/h9,19-22,24,26-30,36H,6-8,10-18H2,1-5H3,(H,34,35)(H,37,38)/t22-,24?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=SRXHSPFYGPKIAQ-QDAOHKQPSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426902 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524.584656 51119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00017426903 PEPMASS=488.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NOS/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28-15-18-34-29(28)33)13-16-30(22,4)27(24)14-17-31(25,26)5/h20-28,32H,6-19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=VUPMVKWYHUORIK-MDHQGNIVSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426903 SCANS=406 51.154949 81985.375 51.55526 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SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426910 SCANS=413 55.05505 86112.523438 55.825939 28211.994141 55.828979 190066.109375 57.07077 68278.429688 64.866669 4750.127441 67.054993 158701.890625 67.693878 5133.033203 69.066772 10883.751953 69.070587 239739.1875 69.073517 3201.558105 71.082657 5799.485352 71.086273 74893.75 73.800423 4882.498047 77.038887 6033.619629 79.054848 93288.328125 81.070473 598362.375 83.086098 323947.75 83.091187 11831.896484 83.650787 5478.875977 85.101761 43494.300781 86.096939 1406049.375 87.394188 6245.077637 91.054764 31144.390625 92.365646 6608.620605 92.547958 13930.234375 92.554222 36621.691406 93.064438 12559.702148 93.070312 214019.625 93.076088 13040.871094 95.085953 951824.0 97.101547 208721.15625 102.878464 6282.197266 105.070007 41060.679688 107.078209 11263.483398 107.0858 339724.46875 109.093658 15398.957031 109.10141 725907.3125 111.11702 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SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1 INCHIAUX=PIFGYFMNMQQUDV-PVFRIQHZSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426911 SCANS=414 55.05508 77958.21875 55.825939 28577.048828 55.828972 217065.65625 57.07077 62546.117188 62.022469 4953.728027 66.974586 4446.115234 67.054993 160098.953125 69.070633 197281.34375 69.073952 2812.580322 71.086258 83878.554688 79.054848 76477.460938 80.935387 3893.48877 81.070488 567458.5625 81.074402 8713.28418 83.086113 307231.34375 83.093483 5806.322754 84.873199 4297.384766 85.101807 44399.148438 86.096977 1271832.875 86.101227 15477.270508 86.436493 4410.778809 86.538872 3878.64624 91.054626 28923.896484 92.551323 47480.210938 93.070343 202457.546875 95.0494 11790.678711 95.085968 856346.6875 97.101624 203563.390625 97.107101 3929.304199 105.070259 36499.722656 107.078392 7054.076172 107.085808 282503.0625 107.093353 3910.100342 109.10144 667966.6875 111.117088 174227.984375 111.123047 3197.26123 119.085747 33643.242188 120.93084 4941.482422 121.092194 9525.164062 121.101303 380712.46875 121.110497 7299.091309 121.175598 4321.569336 123.107674 6763.592773 123.116913 327900.5625 125.132393 78722.6875 125.612328 6902.019531 132.080948 13123.011719 132.101852 1628607.5 133.101059 62351.214844 135.11673 526203.9375 137.132339 178149.578125 137.143066 5258.737305 139.148132 15687.427734 147.116699 94033.265625 149.132355 647014.125 151.14801 144338.8125 161.132385 81730.15625 163.133713 7728.828125 163.147903 412086.59375 165.163651 94717.3125 175.148026 64671.011719 177.151337 2943.936035 177.163483 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TITLE=CCMSLIB00017426912 PEPMASS=502.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H59NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t22-,23+,24?,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1 INCHIAUX=PIFGYFMNMQQUDV-PVFRIQHZSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426912 SCANS=415 50.25127 11604.017578 50.921471 12091.897461 53.039619 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35206.527344 121.101257 1249453.875 123.11689 1082507.75 123.126373 21799.626953 125.13253 253071.765625 125.612717 28830.519531 132.101837 3379028.75 133.101181 182450.234375 135.116714 1701583.0 136.711166 14731.746094 137.124588 12879.845703 137.132263 526392.0 139.148056 46535.871094 147.116684 331650.78125 149.13237 1999393.25 151.147995 400248.59375 161.132339 247962.296875 163.133774 29291.160156 163.147842 1287719.0 163.161743 29569.513672 165.163788 232427.625 175.14801 220731.28125 177.149933 11786.765625 177.163498 503014.15625 179.17923 173794.703125 183.465805 15307.561523 189.163574 377849.65625 191.179337 209489.765625 193.194748 230493.0625 203.179291 618947.875 205.195114 186271.734375 207.210312 220105.265625 217.194595 377117.625 217.214401 25432.472656 219.210175 135925.640625 221.225998 76850.601562 231.210342 165977.734375 233.225845 64513.644531 235.240906 42603.003906 245.226028 190320.015625 247.241211 115204.4375 248.716553 15379.001953 249.257614 16631.507812 257.224701 22583.818359 259.241425 109313.117188 261.257416 289790.59375 273.257751 20875.326172 275.272705 184083.296875 287.27182 39040.367188 289.287811 123251.273438 297.466217 14065.823242 301.28894 27231.681641 315.306274 32756.242188 329.319611 26470.669922 371.366364 1157247.25 405.989197 15532.537109 456.453979 200432.015625 499.785828 13978.800781 502.304382 66171.679688 502.460785 11283768.0 502.515808 204358.40625 502.579956 76523.375 502.61264 81288.492188 502.657654 34857.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017426913 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O 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149.123123 8497.196289 149.132401 494447.71875 149.144836 14332.774414 151.148148 104505.328125 159.116577 154160.90625 161.132309 995508.125 163.147888 191316.6875 165.163849 118583.1875 170.117493 20867.400391 173.132217 119963.625 175.135941 7286.610352 175.147964 563016.8125 177.163803 73307.890625 179.179031 100551.617188 187.14772 133502.3125 189.163651 252576.796875 191.179703 61790.539062 193.194885 103586.359375 199.1474 9231.290039 201.163635 184187.84375 203.179337 225699.234375 205.194748 95698.421875 207.211075 59843.578125 215.179245 285890.53125 217.195099 115107.023438 219.210327 118938.625 221.226227 22703.158203 229.194733 190846.703125 231.21051 32032.759766 233.225891 161778.59375 235.242569 25830.75 241.19545 14866.498047 243.210449 327110.78125 245.226089 64675.925781 247.241653 109934.742188 253.903778 7686.254883 255.210342 13522.458984 257.225922 180538.953125 259.24176 194684.53125 261.258118 43806.558594 271.241241 31947.380859 273.25708 113136.273438 285.257324 33515.28125 287.272797 165341.75 299.273712 30858.292969 301.28717 37491.296875 313.288574 48176.253906 327.303131 15215.157227 341.315918 8399.425781 369.3508 2186209.25 456.62793 9392.529297 500.441315 494930.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017426914 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H57NO2/c1-8-22(4)30(31(35)36)34-25-16-18-32(6)24(20-25)12-13-26-28-15-14-27(23(5)11-9-10-21(2)3)33(28,7)19-17-29(26)32/h12,21-23,25-30,34H,8-11,13-20H2,1-7H3,(H,35,36)/t22-,23+,25?,26-,27+,28-,29-,30-,32-,33+/m0/s1 INCHIAUX=BYYFDONLWHBQAT-BPHOXOFISA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426914 SCANS=417 50.49316 21330.183594 50.875431 13619.275391 53.03952 26756.005859 55.05508 187521.484375 55.601978 88853.40625 55.605 670384.375 56.050251 73288.789062 57.07074 181310.796875 58.70858 13329.104492 59.412449 15871.134766 62.58712 15694.504883 64.750763 17526.082031 66.767403 14168.291992 67.051529 25589.042969 67.05497 494729.375 68.050293 28896.6875 69.066803 34574.300781 69.070618 698026.6875 70.065819 23416.820312 71.086273 204991.453125 79.054817 398304.09375 80.272659 16170.015625 81.06044 22714.519531 81.070488 2432105.75 81.074081 32928.992188 81.075607 37894.828125 82.065262 25199.058594 83.086128 589665.8125 85.10183 117774.75 86.096962 1777412.875 86.1045 24267.125 91.054657 395968.5625 92.548279 46671.460938 92.554909 57814.839844 93.070351 1040993.875 95.049606 77975.90625 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271.241394 36294.132812 273.257233 162005.09375 275.273041 35155.808594 285.257568 37153.148438 287.272705 218520.546875 289.288757 39794.820312 299.273132 59776.433594 301.288055 92637.78125 303.302795 17079.068359 313.288635 82892.953125 325.902771 17692.582031 327.302948 88771.6875 369.350739 2696469.25 383.370026 22583.439453 454.440247 311420.6875 500.445099 12793651.0 500.503387 162785.171875 500.562195 92043.054688 500.596649 77856.664062 END IONS BEGIN IONS TITLE=CCMSLIB00017426915 PEPMASS=517.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H60N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-30(31(36)37)11-6-7-20-34)16-18-32(24,4)29(26)17-19-33(27,28)5/h22-30,35H,6-21,34H2,1-5H3,(H,36,37)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=FRJKZTRSSQOOOO-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426915 SCANS=418 54.330299 16373.306641 55.05275 19127.685547 55.055069 253241.203125 55.495541 24810.160156 55.60474 50919.800781 56.05024 45489.839844 57.068031 27278.966797 57.070679 258298.1875 57.493641 136010.859375 57.496811 1030677.25 65.039543 18414.927734 67.051567 34174.914062 67.054962 540716.9375 69.07058 548373.0625 71.086197 261363.3125 77.03878 16761.439453 79.054779 254857.265625 81.070457 1848942.125 81.074333 19656.703125 82.073677 21786.570312 83.086067 1096692.0 83.089607 19416.720703 83.091133 36732.304688 84.081299 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161.132233 330880.90625 163.133865 34190.425781 163.147781 1315497.125 163.161743 33047.003906 165.163666 228568.6875 175.147751 247773.296875 177.163376 514965.71875 179.179153 166589.125 189.163483 397983.59375 191.17955 160803.21875 193.194687 237401.6875 203.179123 591898.8125 205.194641 165982.34375 207.210281 231250.796875 217.194916 349365.0625 219.210251 125576.46875 221.226852 62816.269531 231.210159 129003.6875 233.226059 50969.792969 235.241302 33037.789062 239.38295 24095.802734 245.226151 149265.796875 247.241516 102574.09375 259.241425 104157.570312 261.257446 289419.375 262.005035 22881.625 275.272705 194298.421875 287.273224 27331.359375 289.288788 109088.882812 303.302643 23264.210938 315.303345 59956.917969 329.319733 37596.335938 370.355255 36574.042969 371.365723 796400.625 388.392761 112796.703125 454.439026 65703.015625 471.466064 26104.501953 472.451385 108688.96875 473.479004 24962.314453 499.462036 467421.34375 500.444946 770402.0625 517.471436 19553474.0 517.534851 256654.5 517.6297 142166.609375 517.674255 52928.816406 543.597534 25188.929688 END IONS BEGIN IONS TITLE=CCMSLIB00017426916 PEPMASS=517.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H60N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-20-7-6-11-30(34)31(36)37)16-18-32(24,4)29(26)17-19-33(27,28)5/h22-30,35H,6-21,34H2,1-5H3,(H,36,37)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=GUXIFDNSPJZCAS-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426916 SCANS=419 54.330299 16373.306641 55.05275 19127.685547 55.055069 253241.203125 55.495541 24810.160156 55.60474 50919.800781 56.05024 45489.839844 57.068031 27278.966797 57.070679 258298.1875 57.493641 136010.859375 57.496811 1030677.25 65.039543 18414.927734 67.051567 34174.914062 67.054962 540716.9375 69.07058 548373.0625 71.086197 261363.3125 77.03878 16761.439453 79.054779 254857.265625 81.070457 1848942.125 81.074333 19656.703125 82.073677 21786.570312 83.086067 1096692.0 83.089607 19416.720703 83.091133 36732.304688 84.081299 5553146.0 84.085419 75596.664062 85.065048 39778.8125 85.101669 157712.453125 86.09668 33779.699219 86.338257 18958.033203 91.054497 105563.289062 92.551804 137258.6875 93.070267 682153.125 95.04953 43716.878906 95.085938 3078649.25 95.090767 58085.449219 97.101547 683299.0625 99.055519 19365.546875 101.107483 59932.144531 102.091797 67743.015625 104.100441 18534.408203 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221.226852 62816.269531 231.210159 129003.6875 233.226059 50969.792969 235.241302 33037.789062 239.38295 24095.802734 245.226151 149265.796875 247.241516 102574.09375 259.241425 104157.570312 261.257446 289419.375 262.005035 22881.625 275.272705 194298.421875 287.273224 27331.359375 289.288788 109088.882812 303.302643 23264.210938 315.303345 59956.917969 329.319733 37596.335938 370.355255 36574.042969 371.365723 796400.625 388.392761 112796.703125 454.439026 65703.015625 471.466064 26104.501953 472.451385 108688.96875 473.479004 24962.314453 499.462036 467421.34375 500.444946 770402.0625 517.471436 19553474.0 517.534851 256654.5 517.6297 142166.609375 517.674255 52928.816406 543.597534 25188.929688 END IONS BEGIN IONS TITLE=CCMSLIB00017426917 PEPMASS=515.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-30(31(36)37)11-6-7-20-34)16-18-32(24,4)29(26)17-19-33(27,28)5/h12,22-23,25-30,35H,6-11,13-21,34H2,1-5H3,(H,36,37)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=JYDJVTKQMWXCTP-AONBPMGASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426917 SCANS=420 50.51688 16479.496094 50.929939 17836.183594 53.039539 37220.492188 53.112019 16696.271484 54.00267 17280.216797 55.055069 202250.96875 55.381149 20554.980469 56.050369 34107.183594 57.070751 213344.53125 57.269741 97444.9375 57.272919 570031.25 67.054962 427668.625 67.058563 26224.130859 69.070602 567947.3125 71.086243 279801.28125 72.347107 18397.412109 79.054787 427057.96875 81.070473 4655458.5 83.086067 636439.625 83.091164 25311.488281 84.081322 2446016.0 85.101677 159780.15625 86.096909 138541.171875 91.054604 450385.5625 92.336113 22550.953125 92.548607 69013.890625 92.555191 64087.265625 93.070343 1066246.25 93.802994 19717.529297 95.049553 77000.882812 95.08593 2342428.25 96.081192 47320.519531 97.101547 593640.8125 101.107491 19630.527344 105.07016 1135940.5 107.085808 1222419.625 109.101418 1951458.75 111.117058 503085.8125 112.075897 34490.3125 117.070267 99070.703125 119.085632 1099884.75 121.092194 42800.878906 121.101242 1142472.0 122.096626 43170.152344 123.116852 909062.8125 124.112091 369030.40625 124.120903 33359.808594 125.132538 203533.21875 127.148201 26071.957031 128.07048 203161.96875 128.861664 25114.597656 129.102234 207344.3125 130.078369 40551.851562 130.086166 2551791.75 131.085419 227607.875 133.101059 1194611.5 133.111298 46038.503906 135.116669 2124923.25 137.132309 404134.3125 139.148132 47792.460938 140.107269 45483.835938 142.085999 28047.140625 145.100922 351507.4375 145.111649 23757.572266 147.11525 3671686.25 149.119949 32725.177734 149.122437 23367.449219 149.132294 1473395.75 149.144424 54280.367188 151.147949 294769.34375 159.116608 501350.625 161.132233 2987568.5 163.147873 546778.5 165.163757 328126.4375 168.101562 281362.28125 168.114777 22719.585938 173.132156 305508.15625 175.147873 1385012.25 175.163315 47105.140625 175.748489 23438.501953 177.163651 237502.328125 179.179047 267627.28125 179.389404 22905.603516 181.862808 21364.132812 185.12822 529265.0625 187.147888 336581.625 189.163498 717286.375 191.178696 104755.921875 193.194672 247725.203125 200.155014 25925.523438 201.163483 648792.75 203.179199 611370.375 203.197021 40375.542969 205.194565 270157.9375 207.210526 175920.53125 215.179001 756390.0 217.194641 337990.09375 219.210403 324794.875 221.226196 80572.765625 229.194702 442139.96875 231.210617 88166.78125 233.225922 426746.625 235.241776 60132.855469 241.194275 24267.474609 243.210175 765719.5625 245.225327 183392.578125 247.241791 237772.0 255.209335 32252.205078 257.225739 475571.09375 257.253387 24005.353516 259.241486 497904.5625 261.257294 179063.890625 271.241272 61889.636719 273.25705 313713.21875 275.273193 46061.296875 285.257721 77980.882812 287.272614 433239.6875 299.27182 94287.242188 301.288147 140005.875 313.287994 156762.265625 327.304871 62019.371094 369.350616 5346033.5 369.447083 32626.09375 386.378906 153478.671875 452.423065 41892.585938 454.43924 59725.171875 470.434631 130898.023438 471.47049 40287.847656 497.444946 219482.78125 498.429199 355789.875 515.455872 11430015.0 515.612915 72169.664062 529.466797 21557.330078 532.508911 22673.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017426918 PEPMASS=515.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H58N2O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(35-20-7-6-11-30(34)31(36)37)16-18-32(24,4)29(26)17-19-33(27,28)5/h12,22-23,25-30,35H,6-11,13-21,34H2,1-5H3,(H,36,37)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=XCFJXNCJGYFEIZ-AONBPMGASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426918 SCANS=421 50.51688 16479.496094 50.929939 17836.183594 53.039539 37220.492188 53.112019 16696.271484 54.00267 17280.216797 55.055069 202250.96875 55.381149 20554.980469 56.050369 34107.183594 57.070751 213344.53125 57.269741 97444.9375 57.272919 570031.25 67.054962 427668.625 67.058563 26224.130859 69.070602 567947.3125 71.086243 279801.28125 72.347107 18397.412109 79.054787 427057.96875 81.070473 4655458.5 83.086067 636439.625 83.091164 25311.488281 84.081322 2446016.0 85.101677 159780.15625 86.096909 138541.171875 91.054604 450385.5625 92.336113 22550.953125 92.548607 69013.890625 92.555191 64087.265625 93.070343 1066246.25 93.802994 19717.529297 95.049553 77000.882812 95.08593 2342428.25 96.081192 47320.519531 97.101547 593640.8125 101.107491 19630.527344 105.07016 1135940.5 107.085808 1222419.625 109.101418 1951458.75 111.117058 503085.8125 112.075897 34490.3125 117.070267 99070.703125 119.085632 1099884.75 121.092194 42800.878906 121.101242 1142472.0 122.096626 43170.152344 123.116852 909062.8125 124.112091 369030.40625 124.120903 33359.808594 125.132538 203533.21875 127.148201 26071.957031 128.07048 203161.96875 128.861664 25114.597656 129.102234 207344.3125 130.078369 40551.851562 130.086166 2551791.75 131.085419 227607.875 133.101059 1194611.5 133.111298 46038.503906 135.116669 2124923.25 137.132309 404134.3125 139.148132 47792.460938 140.107269 45483.835938 142.085999 28047.140625 145.100922 351507.4375 145.111649 23757.572266 147.11525 3671686.25 149.119949 32725.177734 149.122437 23367.449219 149.132294 1473395.75 149.144424 54280.367188 151.147949 294769.34375 159.116608 501350.625 161.132233 2987568.5 163.147873 546778.5 165.163757 328126.4375 168.101562 281362.28125 168.114777 22719.585938 173.132156 305508.15625 175.147873 1385012.25 175.163315 47105.140625 175.748489 23438.501953 177.163651 237502.328125 179.179047 267627.28125 179.389404 22905.603516 181.862808 21364.132812 185.12822 529265.0625 187.147888 336581.625 189.163498 717286.375 191.178696 104755.921875 193.194672 247725.203125 200.155014 25925.523438 201.163483 648792.75 203.179199 611370.375 203.197021 40375.542969 205.194565 270157.9375 207.210526 175920.53125 215.179001 756390.0 217.194641 337990.09375 219.210403 324794.875 221.226196 80572.765625 229.194702 442139.96875 231.210617 88166.78125 233.225922 426746.625 235.241776 60132.855469 241.194275 24267.474609 243.210175 765719.5625 245.225327 183392.578125 247.241791 237772.0 255.209335 32252.205078 257.225739 475571.09375 257.253387 24005.353516 259.241486 497904.5625 261.257294 179063.890625 271.241272 61889.636719 273.25705 313713.21875 275.273193 46061.296875 285.257721 77980.882812 287.272614 433239.6875 299.27182 94287.242188 301.288147 140005.875 313.287994 156762.265625 327.304871 62019.371094 369.350616 5346033.5 369.447083 32626.09375 386.378906 153478.671875 452.423065 41892.585938 454.43924 59725.171875 470.434631 130898.023438 471.47049 40287.847656 497.444946 219482.78125 498.429199 355789.875 515.455872 11430015.0 515.612915 72169.664062 529.466797 21557.330078 532.508911 22673.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017426919 PEPMASS=520.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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NAME=Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=MXUJEEVBIMHYOQ-ACUFAKAJSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426922 SCANS=425 51.080929 4767.702148 52.8606 5023.453613 53.414452 5319.724609 55.055012 45397.414062 56.050419 34539.773438 56.812672 4537.528809 57.070789 45491.9375 57.597 21252.019531 57.600201 135678.890625 65.039291 6132.865234 65.827141 4732.018066 67.055 106172.539062 69.070633 95503.390625 71.049988 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11597.78125 458.380493 41583.3125 486.373199 13647.601562 518.401489 5414882.0 518.525696 27861.564453 518.564331 38115.605469 END IONS BEGIN IONS TITLE=CCMSLIB00017426924 PEPMASS=518.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H55NO2S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(33-29(30(34)35)16-19-36-6)14-17-31(23,4)28(25)15-18-32(26,27)5/h10,21-22,24-29,33H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=MXUJEEVBIMHYOQ-ACUFAKAJSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426924 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55835.765625 327.303467 23081.232422 369.3508 3334706.5 369.390961 54898.214844 369.445526 32738.375 518.398865 307955.40625 END IONS BEGIN IONS TITLE=CCMSLIB00017426926 PEPMASS=503.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29,34H,6-20,33H2,1-5H3,(H,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=LNPHPZJZVPDHEY-INTGDINESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426926 SCANS=429 53.93552 1755.790894 53.93816 1894.939209 54.045151 1966.90918 54.04747 4475.507324 55.054981 9949.793945 55.93644 6938.27002 55.93948 56192.976562 57.07061 6817.562012 57.85894 1942.37207 67.054977 19196.986328 69.070686 16826.398438 70.065842 217913.015625 70.069397 3590.272217 71.086121 10061.844727 77.636688 1945.118408 79.054787 12287.041992 80.343468 1765.891357 81.070442 71162.1875 83.086121 35745.191406 85.101601 3392.054199 91.054611 5384.599121 92.549088 8756.408203 92.555397 6145.002441 93.070343 24732.472656 95.085953 100064.5625 95.091202 1828.149902 95.0923 3012.640869 97.076714 2843.330322 97.101646 22476.546875 105.070427 5007.46582 107.085854 36057.609375 109.101418 80382.898438 111.117287 12909.648438 115.079117 3954.343994 115.086769 58048.695312 116.07074 301300.875 119.085762 4693.948242 121.101219 50132.550781 123.116753 38703.363281 125.132759 8336.050781 125.862442 4859.686035 133.096558 16751.013672 135.116745 58893.90625 137.132385 23042.416016 147.116852 13701.950195 149.132339 71881.601562 151.147675 15015.480469 161.132492 9136.511719 163.147888 43092.785156 165.163895 7061.898438 175.148026 8107.952148 177.16333 18317.458984 179.179504 8392.644531 189.163818 15965.895508 191.179794 5977.403809 193.195419 9899.728516 203.179321 21149.378906 205.195343 6063.083984 207.210251 7021.958496 212.858643 2338.194824 217.195084 16432.048828 219.210358 7614.041504 231.210648 3526.165039 245.226608 4617.17334 247.241684 2762.554932 259.243103 3089.703613 261.257111 9711.923828 275.272186 4947.629395 315.307587 2309.310547 329.961914 2264.467773 355.027863 2549.510254 355.128754 2270.406006 358.606079 2221.895996 371.365997 42848.921875 388.393555 24578.363281 440.422455 4368.61377 458.43219 4779.505371 459.286713 2275.368652 485.444672 46729.066406 486.320709 2787.69043 486.429321 93643.054688 486.501526 4394.25293 503.455902 1060325.75 503.610321 7326.475098 END IONS BEGIN IONS TITLE=CCMSLIB00017426927 PEPMASS=503.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29,34H,6-20,33H2,1-5H3,(H,35,36)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=NXJCWZKRKWFNBS-INTGDINESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426927 SCANS=430 53.93552 1755.790894 53.93816 1894.939209 54.045151 1966.90918 54.04747 4475.507324 55.054981 9949.793945 55.93644 6938.27002 55.93948 56192.976562 57.07061 6817.562012 57.85894 1942.37207 67.054977 19196.986328 69.070686 16826.398438 70.065842 217913.015625 70.069397 3590.272217 71.086121 10061.844727 77.636688 1945.118408 79.054787 12287.041992 80.343468 1765.891357 81.070442 71162.1875 83.086121 35745.191406 85.101601 3392.054199 91.054611 5384.599121 92.549088 8756.408203 92.555397 6145.002441 93.070343 24732.472656 95.085953 100064.5625 95.091202 1828.149902 95.0923 3012.640869 97.076714 2843.330322 97.101646 22476.546875 105.070427 5007.46582 107.085854 36057.609375 109.101418 80382.898438 111.117287 12909.648438 115.079117 3954.343994 115.086769 58048.695312 116.07074 301300.875 119.085762 4693.948242 121.101219 50132.550781 123.116753 38703.363281 125.132759 8336.050781 125.862442 4859.686035 133.096558 16751.013672 135.116745 58893.90625 137.132385 23042.416016 147.116852 13701.950195 149.132339 71881.601562 151.147675 15015.480469 161.132492 9136.511719 163.147888 43092.785156 165.163895 7061.898438 175.148026 8107.952148 177.16333 18317.458984 179.179504 8392.644531 189.163818 15965.895508 191.179794 5977.403809 193.195419 9899.728516 203.179321 21149.378906 205.195343 6063.083984 207.210251 7021.958496 212.858643 2338.194824 217.195084 16432.048828 219.210358 7614.041504 231.210648 3526.165039 245.226608 4617.17334 247.241684 2762.554932 259.243103 3089.703613 261.257111 9711.923828 275.272186 4947.629395 315.307587 2309.310547 329.961914 2264.467773 355.027863 2549.510254 355.128754 2270.406006 358.606079 2221.895996 371.365997 42848.921875 388.393555 24578.363281 440.422455 4368.61377 458.43219 4779.505371 459.286713 2275.368652 485.444672 46729.066406 486.320709 2787.69043 486.429321 93643.054688 486.501526 4394.25293 503.455902 1060325.75 503.610321 7326.475098 END IONS BEGIN IONS TITLE=CCMSLIB00017426928 PEPMASS=501.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=KPFBWTNFXWDXOK-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426928 SCANS=431 52.024368 1297.061646 52.845852 1505.85437 55.055061 14506.734375 55.7155 7954.327148 58.50322 1678.295288 65.209282 2106.449219 69.070457 6827.702148 71.413986 1571.158936 81.070389 4748.45752 84.076378 2852.506348 84.081306 42624.71875 92.551727 12778.198242 95.085854 5326.389648 97.101547 37853.640625 105.070396 1831.125488 109.101196 4151.498047 117.742317 1841.814941 119.084053 1709.291748 121.101418 3889.913086 123.116837 4364.241699 129.102341 5005.28418 130.086197 42170.316406 135.116684 3526.263916 147.112381 19902.701172 149.13237 2674.163086 176.81134 1894.638794 257.226257 2768.534912 340.280914 2000.740601 445.915314 2303.341309 450.112183 1994.676636 483.426758 2063.705566 484.416046 4763.780762 501.440216 156875.1875 501.548431 2997.564941 END IONS BEGIN IONS TITLE=CCMSLIB00017426929 PEPMASS=501.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-19-7-10-29(33)30(35)36)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=KPFBWTNFXWDXOK-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426929 SCANS=432 53.039539 2604.928711 55.055141 13056.97168 55.712589 5427.735352 55.715618 39748.773438 57.070709 17699.625 64.796806 2156.032471 65.039482 2975.878662 65.102768 2012.562744 67.054993 38636.46875 68.013397 2479.230225 69.070602 40855.773438 70.065849 163796.96875 70.069107 3391.629639 71.086273 28336.328125 72.081688 2282.824463 79.050247 3024.41748 79.054817 55046.640625 81.070473 726408.875 81.95433 2359.866455 83.086052 42124.75 85.101608 12846.53418 91.054558 35742.875 91.846687 2383.817139 92.552116 17586.439453 93.070312 98404.453125 93.479729 3010.23291 95.049393 7277.25 95.085953 170171.734375 97.101608 44137.25 105.070137 83647.539062 107.078293 3852.506104 107.085747 101352.734375 108.080856 3071.710449 109.095711 3297.817139 109.101387 144286.6875 109.109177 3376.343506 110.096786 5757.07959 111.117073 41512.160156 114.055107 8802.550781 115.080566 1431.626099 115.086777 87896.703125 116.064407 5543.354492 116.070747 297870.3125 117.069931 5474.387207 119.085632 84228.65625 121.101303 91402.75 121.110291 2641.269775 123.116798 66863.507812 125.132713 18337.984375 131.085464 14274.488281 133.096634 176979.90625 135.106155 5122.858398 135.116699 149044.203125 137.132126 28748.126953 145.101135 30561.916016 147.107773 2404.824951 147.116592 197441.59375 149.120026 2635.057373 149.122269 1637.356445 149.132294 98912.460938 149.144547 2771.658203 151.147919 20325.582031 153.102524 4266.321777 154.085846 27691.509766 159.116623 28161.884766 161.132263 200741.484375 163.147781 39289.429688 165.163742 20104.183594 171.112564 26855.605469 173.132095 22429.623047 175.147934 106092.984375 177.163239 21829.927734 179.179123 25836.666016 187.148117 29669.099609 189.163361 61927.988281 191.179428 10522.978516 193.194672 23350.082031 201.163574 48404.082031 203.179291 52460.265625 205.194794 20427.513672 207.210052 17138.835938 215.178894 61364.933594 217.19458 27652.332031 219.210281 26600.46875 221.22554 2777.49707 229.194748 43791.203125 231.210052 7640.610352 233.225922 32199.537109 235.243179 2955.843506 241.195206 3177.612549 243.210205 74108.890625 245.226349 9936.203125 247.241089 16755.056641 257.200409 4674.647949 257.22583 39215.546875 259.241333 35768.476562 261.256561 9903.078125 266.24173 2284.816406 271.241821 7670.971191 273.257233 23145.607422 275.272949 5023.602539 285.256653 8863.666016 287.272552 36136.675781 299.27301 6272.989746 301.288177 22357.462891 303.304016 5130.257812 313.288574 12316.814453 327.304413 3343.520996 369.350647 440797.875 386.377197 41323.957031 438.40918 2723.156494 456.415009 4532.273438 483.429443 25636.925781 484.414032 40742.917969 501.440247 775807.875 501.591309 6125.145508 END IONS BEGIN IONS TITLE=CCMSLIB00017426930 PEPMASS=501.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=GKVSLSWZVBXFBG-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426930 SCANS=433 52.024368 1297.061646 52.845852 1505.85437 55.055061 14506.734375 55.7155 7954.327148 58.50322 1678.295288 65.209282 2106.449219 69.070457 6827.702148 71.413986 1571.158936 81.070389 4748.45752 84.076378 2852.506348 84.081306 42624.71875 92.551727 12778.198242 95.085854 5326.389648 97.101547 37853.640625 105.070396 1831.125488 109.101196 4151.498047 117.742317 1841.814941 119.084053 1709.291748 121.101418 3889.913086 123.116837 4364.241699 129.102341 5005.28418 130.086197 42170.316406 135.116684 3526.263916 147.112381 19902.701172 149.13237 2674.163086 176.81134 1894.638794 257.226257 2768.534912 340.280914 2000.740601 445.915314 2303.341309 450.112183 1994.676636 483.426758 2063.705566 484.416046 4763.780762 501.440216 156875.1875 501.548431 2997.564941 END IONS BEGIN IONS TITLE=CCMSLIB00017426931 PEPMASS=501.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H56N2O2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(30(35)36)10-7-19-33)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29,34H,6-10,12-20,33H2,1-5H3,(H,35,36)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=GKVSLSWZVBXFBG-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426931 SCANS=434 53.039539 2604.928711 55.055141 13056.97168 55.712589 5427.735352 55.715618 39748.773438 57.070709 17699.625 64.796806 2156.032471 65.039482 2975.878662 65.102768 2012.562744 67.054993 38636.46875 68.013397 2479.230225 69.070602 40855.773438 70.065849 163796.96875 70.069107 3391.629639 71.086273 28336.328125 72.081688 2282.824463 79.050247 3024.41748 79.054817 55046.640625 81.070473 726408.875 81.95433 2359.866455 83.086052 42124.75 85.101608 12846.53418 91.054558 35742.875 91.846687 2383.817139 92.552116 17586.439453 93.070312 98404.453125 93.479729 3010.23291 95.049393 7277.25 95.085953 170171.734375 97.101608 44137.25 105.070137 83647.539062 107.078293 3852.506104 107.085747 101352.734375 108.080856 3071.710449 109.095711 3297.817139 109.101387 144286.6875 109.109177 3376.343506 110.096786 5757.07959 111.117073 41512.160156 114.055107 8802.550781 115.080566 1431.626099 115.086777 87896.703125 116.064407 5543.354492 116.070747 297870.3125 117.069931 5474.387207 119.085632 84228.65625 121.101303 91402.75 121.110291 2641.269775 123.116798 66863.507812 125.132713 18337.984375 131.085464 14274.488281 133.096634 176979.90625 135.106155 5122.858398 135.116699 149044.203125 137.132126 28748.126953 145.101135 30561.916016 147.107773 2404.824951 147.116592 197441.59375 149.120026 2635.057373 149.122269 1637.356445 149.132294 98912.460938 149.144547 2771.658203 151.147919 20325.582031 153.102524 4266.321777 154.085846 27691.509766 159.116623 28161.884766 161.132263 200741.484375 163.147781 39289.429688 165.163742 20104.183594 171.112564 26855.605469 173.132095 22429.623047 175.147934 106092.984375 177.163239 21829.927734 179.179123 25836.666016 187.148117 29669.099609 189.163361 61927.988281 191.179428 10522.978516 193.194672 23350.082031 201.163574 48404.082031 203.179291 52460.265625 205.194794 20427.513672 207.210052 17138.835938 215.178894 61364.933594 217.19458 27652.332031 219.210281 26600.46875 221.22554 2777.49707 229.194748 43791.203125 231.210052 7640.610352 233.225922 32199.537109 235.243179 2955.843506 241.195206 3177.612549 243.210205 74108.890625 245.226349 9936.203125 247.241089 16755.056641 257.200409 4674.647949 257.22583 39215.546875 259.241333 35768.476562 261.256561 9903.078125 266.24173 2284.816406 271.241821 7670.971191 273.257233 23145.607422 275.272949 5023.602539 285.256653 8863.666016 287.272552 36136.675781 299.27301 6272.989746 301.288177 22357.462891 303.304016 5130.257812 313.288574 12316.814453 327.304413 3343.520996 369.350647 440797.875 386.377197 41323.957031 438.40918 2723.156494 456.415009 4532.273438 483.429443 25636.925781 484.414032 40742.917969 501.440247 775807.875 501.591309 6125.145508 END IONS BEGIN IONS TITLE=CCMSLIB00017426932 PEPMASS=536.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-13,24-25,27-33,37H,9-11,14-23H2,1-5H3,(H,38,39)/t25-,27?,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=YBWJIBHKDMWFLO-HTUDLIKESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426932 SCANS=435 53.03941 6444.207031 55.055069 150833.609375 57.070751 116946.445312 59.601669 26632.296875 59.604988 201967.8125 62.412281 6082.964355 67.054993 321788.21875 67.058609 16603.777344 69.070618 285876.46875 71.082687 7471.98877 71.086273 134079.65625 77.039383 9446.485352 78.281792 7201.126953 79.054863 163788.828125 81.070488 1042661.375 81.074242 14360.126953 81.075531 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261.256927 112299.257812 273.256622 11061.817383 275.272217 66254.570312 287.273987 13413.678711 289.287598 56430.734375 299.274719 13331.708984 301.288605 16710.486328 315.30368 26153.132812 337.031586 7184.737305 371.366425 490531.40625 382.931335 8073.346191 383.367462 17000.628906 403.082214 8596.845703 461.705627 7723.791504 479.714233 9163.256836 488.943512 7872.419434 490.437653 43498.476562 536.445374 3847698.0 536.511108 48789.328125 536.61438 26970.009766 END IONS BEGIN IONS TITLE=CCMSLIB00017426933 PEPMASS=534.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=RYPJZFBYDMVTPD-YHCLDENASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426933 SCANS=436 53.039421 15030.87207 55.052689 8246.870117 55.055111 102161.507812 57.070751 88029.132812 59.377789 11866.695312 59.381069 86780.625 65.03923 10333.523438 67.055 228556.578125 67.058243 4221.325684 69.06678 9942.742188 69.070633 248977.328125 71.086273 92292.351562 72.575569 5300.782715 77.03968 7244.969727 79.054863 207843.03125 79.058388 3455.991455 81.070503 1234706.5 81.074226 20949.6875 83.086113 272456.84375 83.091179 11193.12793 85.101822 48271.511719 91.054703 325788.4375 92.550949 37595.09375 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247.241455 53242.828125 252.116989 5554.006348 255.210434 5890.403809 257.225433 104409.25 259.241486 128175.796875 261.2565 33391.078125 271.242401 20594.035156 273.257416 67062.070312 275.273254 10882.06543 285.25705 16044.149414 287.272736 88880.945312 299.2724 14962.460938 301.288849 22718.34375 303.304047 6176.549805 313.288452 29418.445312 325.017151 5827.125977 327.303406 22033.058594 369.253479 8946.258789 369.350861 1105492.625 488.425934 29448.984375 534.429565 1667402.625 END IONS BEGIN IONS TITLE=CCMSLIB00017426934 PEPMASS=534.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=RYPJZFBYDMVTPD-YHCLDENASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426934 SCANS=437 51.815529 6325.500488 53.039639 8234.751953 54.466129 5729.126465 55.055069 89647.523438 57.070728 75051.859375 59.377838 21155.115234 59.381088 131290.25 65.039284 10409.932617 67.05497 196921.265625 67.058571 11529.254883 67.205879 5971.697266 69.066841 8485.21582 69.070618 205197.765625 71.08622 104004.640625 77.039146 13521.220703 79.054802 169435.28125 81.07048 952246.0625 81.075569 15368.270508 83.086113 269320.84375 83.09111 10108.081055 85.101723 55417.53125 91.049873 5269.959473 91.054688 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145.101013 183718.734375 147.10733 19187.001953 147.116653 1118450.875 149.059631 43646.84375 149.123016 9307.240234 149.132355 510460.96875 149.144577 17888.964844 151.147842 97884.5 158.096252 368361.0 158.109451 17400.730469 159.11673 215122.1875 160.111633 12049.90625 161.121262 19019.978516 161.132278 1284147.125 163.147873 199296.703125 165.163712 85406.28125 166.086075 824964.0 173.132248 135595.078125 175.134674 9295.405273 175.147842 521388.65625 177.163681 75470.34375 179.179092 62100.035156 186.140503 12128.154297 187.147827 138798.125 189.163483 178507.8125 189.179352 12899.045898 191.179413 37957.457031 192.065033 12501.294922 193.194931 80781.015625 199.147415 8945.193359 200.141342 8320.241211 201.163498 224766.484375 203.179276 156261.9375 204.086014 7521.325684 204.10173 556805.75 205.194962 75197.359375 207.21048 56277.746094 209.527847 8666.003906 213.162308 8339.84375 215.157288 6826.802734 215.160583 3889.21167 215.179077 260935.46875 215.199554 10279.323242 217.19455 116992.445312 218.117813 18402.052734 219.210556 90531.09375 221.226074 27950.255859 229.194641 136573.84375 229.346588 8543.732422 231.210068 29252.484375 233.225922 121039.390625 235.241714 19021.728516 243.21019 206232.71875 245.225662 41912.835938 246.149353 21513.558594 247.241058 82833.867188 255.212006 27023.957031 257.226013 135481.15625 259.241211 125453.734375 261.257172 42345.976562 271.242981 13894.205078 273.256897 88615.75 275.273621 15224.435547 285.256348 20161.011719 286.076202 8596.574219 287.2724 116665.664062 287.732178 7604.021973 299.273468 23413.501953 301.289917 18604.847656 313.288971 28535.013672 327.30426 28446.515625 369.31488 23192.287109 369.350769 1291023.625 381.350525 28861.347656 442.889893 7472.349121 488.420837 40968.21875 494.964294 8557.40918 534.429504 2570781.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426935 PEPMASS=534.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=RYPJZFBYDMVTPD-YHCLDENASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426935 SCANS=438 51.023891 16271.80957 53.039459 18114.376953 54.870449 16278.374023 55.05508 193917.03125 57.070721 207106.46875 58.60643 13158.886719 59.377762 43543.925781 59.381008 328215.5625 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15971.298828 477.217438 18542.777344 488.424194 82432.40625 534.42926 6214063.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426936 PEPMASS=534.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(18-20-35(27,4)32(29)19-21-36(30,31)5)37-33(34(38)39)22-26-12-7-6-8-13-26/h6-8,12-14,24-25,28-33,37H,9-11,15-23H2,1-5H3,(H,38,39)/t25-,28?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=RYPJZFBYDMVTPD-YHCLDENASA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426936 SCANS=439 51.10984 13527.069336 52.457981 13582.091797 53.039421 37364.828125 55.055092 274541.25 57.070751 257511.21875 57.07338 29633.380859 59.3778 49480.792969 59.381039 344950.46875 65.039299 28084.029297 67.054962 620169.875 69.070633 655848.1875 71.082703 20500.429688 71.086304 312685.4375 77.039398 26454.134766 79.054863 587631.5 81.070473 3963735.75 81.074173 63026.273438 83.086067 739737.5 85.101784 172584.09375 91.05471 971724.8125 92.549629 95497.835938 93.070328 1328375.75 95.049408 90319.53125 95.085953 2605553.75 97.101532 589115.3125 103.054466 195887.078125 105.059677 27886.246094 105.070183 1510874.75 105.080597 27561.441406 107.0494 78252.835938 107.085808 1449967.0 107.093369 40228.96875 109.064812 32505.882812 109.101418 2184314.75 111.117081 510072.96875 111.124367 28473.949219 117.069794 104136.609375 118.064636 26588.720703 118.104713 19444.558594 119.073021 28867.470703 119.076843 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IONS TITLE=CCMSLIB00017426937 PEPMASS=486.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h21-29H,6-20H2,1-5H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=MBHNJUGHHVSHOX-INTGDINESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426937 SCANS=440 53.039619 44337.535156 54.043419 101788.539062 54.044849 464003.75 54.047779 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303062.03125 486.429474 61377268.0 486.546417 355351.65625 486.575592 391992.5625 486.617035 142336.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426938 PEPMASS=484.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=CKGJHUSQQXOQCT-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426938 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109.101387 3520404.75 109.109177 100631.007812 111.117058 764638.3125 114.055138 4755596.5 116.070732 12489838.0 117.069939 131541.265625 119.08564 1793351.75 121.101318 1797762.125 121.110336 80059.992188 123.116859 1490111.625 125.132301 373496.875 126.091621 157911.578125 128.070374 87376.367188 131.085495 303935.875 133.101044 2043625.25 135.106094 108514.84375 135.116699 3281361.0 136.371109 61445.441406 137.132492 743778.4375 139.148376 89344.5625 145.10112 596949.9375 147.107727 92765.101562 147.116623 4530301.5 149.120071 60323.757812 149.122772 40805.734375 149.132278 2211238.75 151.147903 443195.3125 154.086014 10532326.0 155.631485 62161.8125 159.116577 638000.4375 161.121338 64378.929688 161.132217 3887209.5 163.147827 1140822.0 163.16037 110680.820312 165.163681 358362.84375 168.10228 99406.953125 173.132721 337194.625 175.147812 2027238.375 177.163315 403265.5625 179.179352 295758.5625 187.147919 626905.3125 189.163345 895091.5 191.17952 242578.5 193.194839 438611.3125 201.163498 773882.5625 203.179092 997452.25 205.194107 325674.28125 207.209885 324602.53125 215.179123 981790.375 217.194778 525516.625 219.210449 340602.21875 221.224686 102464.851562 229.19458 591165.625 231.210205 160695.53125 233.225677 490513.6875 243.210327 956491.1875 245.226105 214119.515625 247.24234 273643.6875 257.22583 436044.75 259.24115 475331.90625 261.255432 276519.03125 271.239471 62537.710938 273.256195 340937.59375 275.272491 148777.171875 285.257263 124717.078125 287.272644 388448.59375 299.273865 103858.351562 301.286835 266262.4375 313.289642 112178.015625 369.350677 4273577.5 371.36673 328825.34375 438.409576 150838.03125 484.413696 38329840.0 484.559601 239034.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017426939 PEPMASS=484.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=CKGJHUSQQXOQCT-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426939 SCANS=442 53.03936 35456.261719 53.819439 63327.453125 53.820831 218211.0 53.8237 2071581.625 55.05304 28583.220703 55.05505 337609.09375 57.070759 313673.59375 67.05159 47258.96875 67.054993 750370.125 68.022423 32147.585938 68.050201 410687.3125 69.070633 714842.875 70.065857 3782454.5 70.069328 59870.0625 71.086273 367360.71875 71.371597 39694.890625 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78053.101562 135.116776 2481371.25 135.124481 39864.09375 135.127609 43668.636719 137.132339 395261.71875 145.101089 590740.5625 147.116684 3566623.25 149.132446 1585014.375 149.144562 70395.757812 151.148026 322725.84375 154.08609 9916423.0 159.11676 617454.75 161.132355 3707352.0 163.147873 628471.8125 163.963364 39777.242188 165.164032 308731.03125 167.479004 39580.132812 168.102005 104084.007812 173.132278 358526.375 175.147964 1553250.75 175.16333 71890.007812 177.163528 265616.75 179.179581 194371.734375 186.140106 45838.53125 187.148224 507907.8125 189.163513 536359.3125 191.179184 121716.125 193.194412 223553.90625 199.146973 42376.421875 201.163635 645053.375 203.179367 407221.1875 205.195084 181848.03125 207.210526 200513.8125 215.179031 688962.5625 217.195023 285079.625 219.210754 239502.859375 221.226562 80872.703125 229.195099 316262.5 231.209137 67059.929688 233.225952 247233.90625 236.307053 38311.964844 243.210388 430335.59375 245.226852 83649.820312 247.241608 222255.84375 251.609833 41545.859375 257.22641 294599.65625 259.241516 321888.09375 261.25705 164721.328125 273.256714 184718.84375 275.273071 77718.695312 287.27179 231579.34375 289.288849 74264.085938 299.272461 45389.40625 301.288025 162769.484375 313.288147 115080.257812 327.302307 51218.386719 369.3508 2409252.25 371.365936 60410.886719 438.408051 168479.03125 484.413971 38787124.0 484.56073 261391.484375 END IONS BEGIN IONS TITLE=CCMSLIB00017426940 PEPMASS=506.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=CKGJHUSQQXOQCT-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426940 SCANS=443 55.055149 12659.833984 56.266102 18468.099609 57.337238 1528.835938 61.44442 1859.840698 66.049957 1753.437378 67.054878 1997.815063 69.070381 5397.858887 81.070297 5817.634277 92.548279 4853.83252 92.554703 7697.295898 93.070328 4043.307617 95.085938 7415.647461 97.10154 39987.820312 105.070107 3808.051025 107.085922 5333.044922 109.101311 8157.167969 111.115913 1826.226196 119.085442 3490.571289 120.364922 1819.622314 121.101059 4338.509277 121.913254 2010.485718 123.116608 2012.253662 126.359352 1778.204468 131.085526 3375.966797 133.101028 3311.568848 135.116943 4156.173828 136.037399 1799.795166 138.052383 23329.384766 145.101028 4446.428223 147.11644 11568.257812 149.132538 6089.322266 159.116791 6177.290527 161.132263 7963.404297 163.148987 2864.259277 173.132523 4005.744141 175.147873 3256.404785 176.067993 6666.771484 199.147964 2613.439453 201.163422 3721.474854 203.179642 5260.311035 213.164078 2197.687744 215.180679 2292.158203 229.196655 2371.625 253.931915 2018.988281 255.2108 15208.865234 257.224884 2293.406982 353.320435 13422.125 478.400848 5491.349121 506.395844 358516.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426941 PEPMASS=506.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(33-19-7-10-29(33)30(34)35)15-17-31(23,4)28(25)16-18-32(26,27)5/h11,21-22,24-29H,6-10,12-20H2,1-5H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=CKGJHUSQQXOQCT-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426941 SCANS=444 55.05508 18196.470703 56.263149 3747.100586 56.266129 24249.611328 57.070641 2038.761353 57.213051 1800.744385 59.527359 1713.884277 65.209831 2246.240234 65.75425 1651.472778 67.054863 3940.558594 69.070633 12301.514648 79.054764 3223.251465 81.070427 27031.800781 83.086014 2451.618896 92.548813 10153.310547 92.555359 6786.647461 93.070259 8387.558594 95.085938 12616.224609 97.101578 62182.976562 102.809082 1830.338501 105.070389 9015.248047 107.08577 9972.923828 109.101196 11519.96582 110.791183 1995.361938 115.399643 1751.000122 119.085587 6705.512207 121.101219 8241.71582 123.116829 4351.128906 131.085129 5201.909668 133.101135 5759.229004 135.116699 5878.989258 136.036819 4027.225342 137.132401 2233.250488 138.052353 112700.25 138.063385 3055.5625 139.914734 1630.954468 145.101242 6274.588379 147.116516 17640.890625 149.132324 8363.135742 154.049942 5065.940918 159.116623 8881.678711 161.132248 14164.713867 161.359634 1899.519775 163.148178 4183.07959 165.163177 1971.8479 172.680557 2006.344238 173.132675 8200.383789 175.14827 8285.0 175.359787 1784.606079 176.068512 6121.864258 187.147781 3124.307129 189.163635 2857.298828 191.17897 2215.233398 199.148514 2380.791504 201.162979 4566.467773 203.179535 5445.13916 215.179199 3719.712402 217.194992 2787.876953 227.179443 2267.413086 241.193939 2774.520264 243.210785 3968.890869 245.939819 2010.476196 249.715698 1870.068604 255.210175 25957.960938 257.225433 4519.117676 258.592407 2138.124512 271.242584 2764.718018 297.25589 2595.729004 353.318817 20754.466797 438.407837 5089.06543 478.400116 5624.975586 506.395813 458578.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017426942 PEPMASS=476.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31-32H,6-18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=VJENKNCUNUMBKG-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426942 SCANS=445 52.93153 9970.866211 52.934292 78134.507812 53.039558 4784.92334 55.05508 36279.179688 57.070751 37053.667969 60.045219 101983.382812 65.884819 2436.172852 66.040977 2775.470459 67.051537 5031.97998 67.054993 87199.851562 67.910492 2482.062256 69.070587 86548.507812 70.029343 2665.277344 71.086243 46623.601562 79.054802 42914.019531 79.752541 2298.442627 81.018517 2661.579346 81.07045 313482.03125 82.073959 3678.083496 83.08609 174258.65625 83.091187 6963.507324 85.101646 31978.625 87.244728 2733.463379 88.039757 46271.175781 88.231232 2914.991943 91.054802 11643.104492 92.549294 20658.242188 92.555779 9814.834961 93.06443 6797.058594 93.070312 108659.5625 93.076103 6317.964355 95.049568 5704.381348 95.085938 458066.6875 97.101517 103423.09375 97.107841 3517.032959 105.069969 22218.640625 105.390457 2883.025879 106.042557 7994.852539 106.050133 554163.3125 107.078239 5642.190918 107.085747 179788.578125 109.093513 7387.858887 109.095863 6274.187012 109.101379 362839.0625 111.117027 81585.9375 111.124481 5303.632324 119.085793 23054.84375 119.099876 4603.660645 121.092308 7093.896484 121.101227 206407.046875 123.107498 5757.239258 123.110252 3295.984619 123.116837 205468.453125 125.13253 54861.648438 133.101059 29779.515625 135.107712 5381.804688 135.116653 296755.59375 136.11998 4368.20459 137.123276 2509.967773 137.132294 98984.445312 139.147736 9749.325195 145.100922 3147.067871 147.116562 60566.398438 148.11998 3910.255127 149.119965 6793.462891 149.122925 5796.441895 149.132309 358892.46875 151.14801 75484.757812 151.940216 3413.038574 153.163818 3350.10376 161.132141 45267.691406 162.13533 3248.724609 163.137009 4006.760498 163.147858 221155.78125 163.161896 5914.641113 165.163315 57573.242188 175.147949 40533.828125 177.163467 97621.757812 179.179276 35874.730469 182.852966 3007.065674 189.163483 82040.460938 191.179016 39874.816406 193.194839 45215.921875 203.179077 116331.59375 205.194885 47259.492188 207.210434 50729.632812 217.194611 79482.09375 217.213959 4836.326172 219.210327 33479.285156 221.226151 15347.467773 231.210495 34430.90625 233.226089 15252.166016 235.241913 13943.092773 243.210739 3265.505615 244.210083 2837.689453 245.225754 39474.683594 247.241119 24585.992188 249.258301 8328.539062 257.22525 4223.931152 259.242126 23790.011719 261.257141 52522.6875 273.256378 5728.894531 275.273041 40135.660156 287.272369 6563.444336 289.288239 22028.394531 301.288574 8266.549805 315.303619 7943.096191 371.365997 301836.9375 430.406525 4669.90332 476.268494 11553.370117 476.408691 1543322.625 476.551453 11008.647461 END IONS BEGIN IONS TITLE=CCMSLIB00017426943 PEPMASS=476.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31-32H,6-18H2,1-5H3,(H,33,34)/t20-,21?,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=VJENKNCUNUMBKG-OJIGXQAISA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426943 SCANS=446 52.931499 4679.158203 52.934261 27417.416016 53.358002 1626.618042 55.055168 12791.216797 57.070759 11606.949219 57.520962 1685.734863 60.04211 2172.406494 60.045212 63946.792969 65.966568 1828.360474 67.054977 26767.96875 69.070648 30427.753906 71.086304 12764.642578 79.054932 12852.604492 81.070473 108549.171875 81.074387 1520.250732 83.081444 4295.796875 83.08609 54726.328125 85.101624 7523.645508 88.039803 21725.308594 91.054604 5122.697754 92.549713 15943.68457 92.556068 4657.902832 93.070351 37251.332031 95.085968 154419.046875 95.090637 3103.425293 96.719109 2111.706787 97.101532 33674.640625 105.070152 3518.312744 106.050148 276299.53125 107.078537 2412.98291 107.085747 54896.714844 109.101433 120238.242188 109.109131 3549.042725 111.117126 32684.244141 113.023064 2020.050171 119.085693 7794.588867 121.10128 77337.828125 123.116814 57489.117188 125.132423 20747.039062 133.10144 10249.560547 133.982559 1778.037598 135.116714 106730.9375 137.132217 34069.3125 139.147842 4261.795898 147.116714 17429.509766 149.123245 2800.080566 149.132385 124543.023438 149.144745 3197.712891 151.147888 22925.9375 159.065231 10294.084961 161.13237 17753.849609 163.147873 70085.1875 163.161911 2573.060303 165.163559 14899.486328 175.147858 14518.722656 177.163406 34850.964844 179.179367 12702.231445 185.77684 1979.287109 189.163406 26348.064453 191.179443 11636.621094 193.194824 17366.449219 203.179367 35356.839844 205.195282 16126.024414 206.41333 2381.217529 207.210327 16449.208984 217.194672 23774.466797 219.210464 9550.46582 221.225967 7185.628418 231.210709 11843.509766 233.226898 6507.507324 235.242294 4927.797363 245.226227 16251.125977 247.24173 9203.024414 259.242157 9263.719727 261.256775 21374.537109 273.259277 2581.473389 275.273102 15256.584961 287.275696 2388.715088 289.288696 9430.509766 301.286987 2911.979004 315.303955 2328.974609 329.320465 2553.950439 356.088593 2081.377197 364.204742 2524.175537 368.845856 2361.599854 371.366211 107309.640625 381.299744 5114.457031 430.403809 2489.195801 476.408905 526000.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426944 PEPMASS=474.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(18-32)28(33)34)13-15-29(21,4)26(23)14-16-30(24,25)5/h9,19-20,22-27,31-32H,6-8,10-18H2,1-5H3,(H,33,34)/t20-,22?,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=PXHRFYHFGSFKEB-SMVCSHJZSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426944 SCANS=447 52.710251 18866.044922 55.055099 9815.498047 55.341301 1718.897583 55.841671 1598.808472 57.070549 8097.022949 60.04525 13306.232422 61.01096 1642.282471 67.052147 1993.658325 67.055054 22541.482422 69.070663 21247.724609 70.06572 4272.359375 70.565987 1778.884277 71.086304 13901.291016 77.150414 2192.294678 79.054817 21309.234375 79.411102 1871.388794 81.070473 221172.09375 81.074539 2303.401123 81.075661 2537.536133 83.086098 24410.082031 85.101562 8324.767578 88.039742 7755.527344 90.037643 2528.547363 91.054642 20264.623047 92.547287 4860.155273 92.553596 17791.240234 93.070267 48610.566406 95.085953 98361.820312 95.090553 1253.337646 97.101547 25221.730469 97.107407 3333.525146 98.060417 7363.195312 102.989479 1759.69104 105.070137 47288.710938 105.077118 2554.627686 106.050117 66324.726562 106.057381 2535.762695 107.085777 49652.285156 109.101433 83661.375 109.108978 3836.679932 111.116989 19318.259766 113.102654 1802.844849 117.070107 3772.537598 118.032356 3201.468262 119.077873 3675.008057 119.085693 45405.628906 121.101181 43324.625 123.108513 3727.534424 123.116791 34014.253906 125.040512 2069.968262 125.132309 8300.788086 131.085236 12261.663086 133.100967 53524.992188 135.10614 3930.380127 135.116669 110341.804688 136.564117 2190.177002 137.132095 18230.433594 144.065384 35051.945312 145.100693 17134.398438 147.116623 102366.085938 147.128632 3464.455566 149.132355 49047.136719 151.148132 11731.119141 158.080383 3334.079834 159.116684 20401.533203 161.132263 135434.859375 163.147781 22512.537109 165.16394 9959.765625 167.993973 2082.005371 173.132477 17021.603516 175.147903 53646.957031 177.163437 10697.912109 178.777313 1945.841553 179.179352 11806.914062 187.147491 19130.839844 189.163605 29708.589844 191.179398 6610.643066 193.195175 7065.427734 201.163116 26024.076172 203.179245 24088.816406 205.195175 9162.532227 207.210907 8577.960938 215.179199 29495.621094 217.195007 13865.90918 219.21019 13991.114258 220.479233 2089.899658 229.193939 16296.5625 231.210281 5016.463379 233.225571 18063.894531 243.210236 26541.103516 245.226379 6155.623047 247.242249 7715.737793 257.225861 18802.669922 259.241547 16134.319336 261.257477 4739.632812 273.257507 14660.145508 275.272797 2743.753662 285.25827 2396.410889 287.272919 13534.404297 299.274872 3011.126709 301.289612 6362.856934 313.288086 5750.017578 327.303223 5743.07959 369.350677 204930.875 474.393005 356401.21875 474.465302 5143.86377 475.029877 2230.946045 497.74527 2415.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017426945 PEPMASS=490.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32-33H,7-18H2,1-6H3,(H,34,35)/t20-,21?,22?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1 INCHIAUX=PQXJEKICZYUIAV-BDLQNOHTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426945 SCANS=448 53.039558 3610.87085 53.92474 1905.659668 54.488571 8309.331055 54.491508 57051.300781 55.05508 29054.240234 56.05035 38269.632812 56.497978 1983.594238 57.070759 23285.808594 58.352829 2145.562256 67.051567 3161.461182 67.054947 51446.371094 68.058327 2535.777344 69.07061 55421.105469 69.358131 1807.054077 70.917427 1824.827881 71.083237 2048.634766 71.086273 24987.357422 74.060707 176470.546875 74.064377 2991.940918 79.054771 33771.746094 81.07048 238940.59375 81.074547 3319.609131 81.075493 4251.637695 82.073769 20113.083984 83.086067 117616.492188 83.091187 3193.957031 84.044823 4714.690918 84.089104 3647.651123 85.10173 17212.931641 90.037697 18534.306641 91.041199 3844.929688 91.054626 12400.611328 92.033447 19790.169922 92.550217 16334.587891 92.556503 3394.218018 93.07032 82709.9375 94.073868 4714.514648 95.085953 321239.1875 96.089172 11590.277344 97.101547 69845.96875 97.107857 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49361.515625 159.491791 2334.837646 161.132111 37611.722656 162.13504 11191.532227 163.14798 150484.984375 163.161758 4362.253418 164.151703 5465.413574 165.163849 31867.068359 175.148254 29738.535156 176.151581 4828.979492 177.163544 62343.449219 178.166931 3910.707275 179.082901 2427.945068 179.179672 26621.789062 185.395447 2372.840088 187.147583 3582.569336 189.163635 52707.550781 190.167542 2953.298096 191.17984 24182.400391 193.194931 29150.689453 201.163162 2639.890625 203.179214 72061.570312 204.182648 6037.10791 205.195221 25960.529297 207.210861 29342.693359 216.183624 3304.017334 217.195068 45285.910156 219.210678 20312.873047 221.226318 10591.209961 231.210739 21130.650391 233.226089 9188.979492 235.241806 3489.483398 244.213348 3148.642334 245.225906 24086.855469 247.242065 15427.192383 249.256699 4613.723145 257.227448 2301.488281 259.240997 13199.095703 261.257263 28061.380859 268.084717 2316.731689 275.27243 26853.007812 287.272949 4705.907227 289.288635 12683.239258 301.288269 4719.358398 315.304688 5340.837402 329.320984 3265.756836 369.351501 4516.180664 370.354889 7710.919922 371.36557 176705.125 372.367188 4545.071289 373.377686 11423.87793 462.392456 3902.649658 472.415161 3244.744873 490.425629 1043532.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017426946 PEPMASS=490.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32-33H,7-18H2,1-6H3,(H,34,35)/t20-,21?,22?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1 INCHIAUX=PQXJEKICZYUIAV-BDLQNOHTSA-N 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147.116592 52980.335938 148.1203 3077.785645 149.119858 6447.023438 149.122482 4545.421875 149.132385 294860.34375 150.135864 19201.259766 151.148178 54748.375 152.150848 5247.234375 153.15448 2431.338623 161.132339 42510.636719 161.145081 3563.971436 163.133698 3891.492188 163.136658 2696.662354 163.147934 186812.921875 163.161942 4724.428711 164.151932 10559.682617 165.163864 36341.761719 166.167709 4400.478516 175.148148 35016.183594 176.151642 2871.42627 177.163712 81392.421875 178.16748 6362.630371 179.179932 28149.386719 180.183273 2807.337402 189.163757 62053.167969 190.16687 4075.716309 191.179596 24857.171875 193.195465 32268.476562 194.199051 3518.798096 203.160095 3846.002686 203.179184 90882.1875 204.183197 9343.084961 205.195358 26074.720703 206.198257 3727.241455 207.210541 35009.589844 208.213715 3729.390137 217.194794 55914.679688 217.214142 3624.750977 218.198532 3895.674316 219.210541 23872.150391 221.226379 8882.039062 231.21077 25676.841797 233.227173 12039.618164 235.242584 8952.010742 243.212372 3373.029785 245.225861 30925.826172 246.230698 3320.458252 247.241974 16649.099609 249.257416 6050.285645 257.225281 3466.293945 259.242401 19187.259766 261.257599 39924.042969 262.260193 3131.551514 263.268799 2890.036621 273.255615 3291.534912 275.272736 28575.103516 287.272308 5941.919434 289.290375 12764.104492 301.289124 6028.264648 302.293304 2750.773193 309.910706 2602.486572 315.30603 5983.123535 329.322754 4985.090332 353.747681 2506.775635 371.366272 192356.40625 372.367798 15651.947266 373.374268 27766.275391 404.705994 2955.105713 444.422211 3114.930908 462.394135 5977.989258 472.416626 7236.359375 490.425934 1245374.375 END IONS BEGIN IONS TITLE=CCMSLIB00017426947 PEPMASS=488.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO3/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(21(4)33)29(34)35)14-16-30(22,5)27(24)15-17-31(25,26)6/h10,19-21,23-28,32-33H,7-9,11-18H2,1-6H3,(H,34,35)/t20-,21?,23?,24+,25-,26+,27+,28?,30+,31-/m1/s1 INCHIAUX=OEHJRIOLUATXGA-MDDAVGCGSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426947 SCANS=450 51.72855 1862.827881 53.006458 2149.885986 54.263199 2022.427856 54.26495 3862.134033 54.267578 34882.199219 55.055111 14089.52832 56.05022 8927.862305 57.070728 18037.359375 59.109161 1837.753296 67.051628 2509.042725 67.054947 36053.84375 68.050217 4465.394531 69.07061 47501.441406 70.073792 2543.859375 71.086243 16854.384766 74.060707 44339.632812 77.039146 2754.509277 79.054733 25815.283203 81.070457 222429.375 81.074173 2892.040771 83.086037 50458.921875 85.101852 11074.0 90.037697 32743.830078 91.054749 27639.591797 92.552719 13099.541016 93.070343 71078.601562 95.049843 3058.339111 95.085938 166914.515625 97.101479 39736.410156 102.055313 44882.839844 105.070099 61792.9375 106.049591 2990.30542 107.085777 79940.046875 109.093658 3335.314941 109.10141 148402.0625 109.109093 3962.38916 110.105049 4260.021484 111.11705 41302.988281 112.075943 10854.867188 112.379662 2275.312256 114.055206 18869.828125 117.070473 3062.371826 118.032242 48418.007812 119.085579 68099.75 119.093513 4341.566895 120.028183 2779.086182 120.059067 3146.416504 120.065613 137967.421875 120.074379 4239.407227 120.078621 2718.472412 121.092529 2040.536011 121.101334 85229.179688 123.116837 70183.570312 125.132431 18853.191406 125.607201 2245.784668 131.085754 13528.675781 133.093384 1398.017212 133.101074 78795.289062 135.101105 2928.338135 135.106201 5470.260254 135.116684 158049.546875 137.132248 33283.226562 139.147583 3144.824707 145.101089 23693.037109 147.104126 3096.477051 147.107178 1899.48291 147.116592 146061.71875 147.128571 5636.226074 149.122818 2669.246582 149.132355 108658.53125 151.147858 27705.791016 158.067657 4416.478027 158.080887 82386.148438 159.116714 23703.005859 161.132248 184465.703125 163.147903 59406.488281 165.163803 17129.03125 173.132309 15374.462891 175.147842 66785.4375 177.163483 21873.296875 179.179184 15312.953125 187.147629 22516.351562 189.163437 32343.367188 191.17865 12931.542969 193.195297 17820.238281 201.163269 25302.111328 203.179138 40711.863281 203.196945 3310.79126 205.194839 17725.125 207.210464 16753.761719 215.178955 34527.710938 217.194656 22447.597656 219.210632 19104.523438 221.226242 7763.556641 229.195145 17346.722656 231.210693 8408.197266 233.225906 18368.304688 243.210281 28652.078125 245.22641 13017.600586 247.24234 11012.771484 249.256256 2458.348877 256.221863 2507.877197 257.225311 23130.488281 259.241699 26847.982422 261.258606 13760.589844 271.241486 3565.776367 273.257263 14680.168945 275.272949 6661.087891 285.25766 5557.10791 287.271698 21208.736328 299.271484 3480.046387 301.289001 6124.378906 313.288269 4319.419922 327.304108 4271.552246 369.301727 3205.025635 369.312561 2691.401123 369.350616 199108.84375 371.364746 47916.59375 442.403656 3920.504395 444.381409 11851.038086 460.392822 12635.897461 488.408173 715273.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017426948 PEPMASS=575.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H58N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-12,23-25,27-28,30-33,35,39-40H,8-10,13-22H2,1-5H3,(H,41,42)/t25-,27?,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1 INCHIAUX=CHKGLSXIACNROM-AHOYIVKBSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426948 SCANS=451 55.055092 12596.313477 57.070721 12613.916016 60.507519 2173.687744 63.935829 5137.662109 63.939442 46428.371094 66.67025 2319.370605 67.051666 2149.713623 67.054962 36350.199219 69.070549 30948.517578 71.086227 15219.474609 72.566032 2135.717285 74.024406 14341.801758 76.039787 4639.693359 76.136398 2568.330566 77.038887 2230.791748 79.05481 17402.939453 81.065681 5939.51709 81.07048 123557.523438 83.081543 3566.501953 83.086113 53734.789062 85.101601 7696.159668 91.049133 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3199.440186 275.27298 5913.668945 287.272858 6541.84668 289.286926 3447.02832 354.893036 2853.602295 369.350708 56119.070312 370.356445 3212.706299 371.365875 43223.449219 388.392975 14762.118164 444.318695 5267.772461 444.382507 163508.328125 506.041321 2893.736816 529.450378 8109.695312 558.426453 17989.738281 575.45575 838269.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426949 PEPMASS=575.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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144.080643 462607.875 146.05983 2250495.75 147.116562 160218.125 149.132294 1039183.0 151.14798 206788.65625 159.091446 180647.109375 160.075241 49940.46875 161.132126 119331.15625 163.137802 13701.251953 163.147797 628828.3125 163.161758 18318.96875 165.163696 110786.945312 170.059784 170360.671875 175.147934 100636.75 177.148865 16962.046875 177.163635 264098.40625 179.179337 84705.546875 187.14856 10780.007812 188.035416 43867.910156 188.070328 5146525.5 189.163376 208820.6875 191.178787 96835.773438 193.19487 108359.71875 203.179184 283336.5625 205.076523 14890.915039 205.096909 1027977.625 205.194382 111434.90625 206.098984 11785.357422 207.210297 104672.195312 217.194565 177553.125 219.210617 75981.992188 221.226044 33860.398438 231.210144 85941.585938 233.225769 23683.757812 235.241516 25867.052734 243.20993 12922.085938 245.225662 107659.359375 247.24205 55820.472656 257.228577 12984.141602 259.241455 64231.4375 261.257324 123809.5625 275.27301 91075.835938 287.273407 24988.263672 289.289703 55778.644531 301.289246 15813.746094 310.808197 11070.739258 315.303131 31835.109375 329.321625 15347.450195 369.351624 17818.744141 371.366302 605207.5 388.393066 86035.585938 444.382507 1130751.25 444.446747 19954.503906 502.433807 9752.688477 529.451172 37908.074219 558.428955 131901.96875 575.26709 30873.050781 575.455688 4584929.0 575.603516 26053.228516 575.643127 38134.644531 602.997009 12571.981445 END IONS BEGIN IONS TITLE=CCMSLIB00017426950 PEPMASS=573.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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217.194824 88439.460938 219.210541 88119.28125 221.226227 23991.384766 229.194977 90452.335938 231.210663 18320.900391 233.225967 95065.5 235.242096 16432.689453 241.19429 6870.161133 243.210342 188163.5 245.225708 32525.890625 247.241699 81450.421875 249.258484 5266.088867 255.210785 10496.152344 257.226044 106039.640625 259.241577 124073.953125 261.257629 37886.386719 271.241821 10046.161133 273.257233 82320.210938 275.275116 3491.075439 285.257355 12443.597656 287.272797 91728.929688 287.305084 5362.580566 296.132385 3062.126465 299.27179 16844.585938 301.28833 4024.113281 313.28775 23669.867188 324.389862 3040.627197 327.305023 8257.407227 369.350891 1375870.625 369.446594 8883.994141 442.367279 6505.418457 486.43161 4095.774414 556.415344 20859.072266 573.440552 169655.25 573.511719 2949.231201 END IONS BEGIN IONS TITLE=CCMSLIB00017426951 PEPMASS=573.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H56N2O2/c1-24(2)9-8-10-25(3)31-15-16-32-30-14-13-27-22-28(17-19-37(27,4)33(30)18-20-38(31,32)5)40-35(36(41)42)21-26-23-39-34-12-7-6-11-29(26)34/h6-7,11-13,23-25,28,30-33,35,39-40H,8-10,14-22H2,1-5H3,(H,41,42)/t25-,28?,30+,31-,32+,33+,35?,37+,38-/m1/s1 INCHIAUX=JRYCRPYWSVHZBM-YLEKOGMJSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426951 SCANS=454 50.883259 17869.236328 55.055031 156975.59375 56.049999 18417.941406 57.07074 142014.078125 57.45433 18091.736328 63.709751 28986.628906 63.711819 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347627.40625 159.116516 473641.25 160.075531 66592.140625 161.132248 2245379.75 163.147873 308205.3125 165.163895 137626.765625 166.086365 28130.669922 168.080124 43991.375 170.059601 320566.5625 170.096115 510026.09375 171.116714 88740.84375 173.132202 315512.71875 175.136002 17910.822266 175.147827 804716.1875 177.164139 133045.40625 179.179443 120692.617188 182.096619 43054.675781 185.132309 58787.636719 187.147934 311121.78125 188.070328 7143798.5 189.163681 304939.46875 190.159348 44850.25 191.179001 64096.585938 193.194519 169220.515625 199.147812 88595.890625 201.163544 402775.4375 203.178925 233285.484375 205.068069 34878.003906 205.096848 1510355.0 205.116486 46865.929688 205.193787 112610.351562 207.210083 102481.71875 213.163406 70999.09375 215.179184 423268.53125 217.194733 155396.6875 219.210083 163749.921875 221.225983 29945.621094 229.194733 187843.09375 231.210495 42101.789062 233.22554 178308.515625 236.162842 28970.990234 241.194992 41218.101562 243.112274 580323.625 243.210098 341247.6875 245.226303 67740.398438 247.241287 139854.5 248.163208 25895.232422 255.211105 64359.707031 257.226227 180823.171875 259.241119 228902.71875 261.256989 91838.953125 262.180115 29363.166016 270.2211 24605.998047 273.255707 133831.4375 275.272705 44637.140625 284.235962 28265.673828 285.257263 55009.144531 287.272919 147315.21875 288.19339 29430.835938 301.288239 66488.992188 313.288666 69901.484375 316.226898 34974.835938 327.303558 74456.578125 330.242371 54244.066406 341.319031 45767.015625 365.31601 39376.089844 367.334412 241745.984375 369.350555 1862916.375 386.377441 540154.6875 396.361389 424489.71875 396.409485 45340.730469 398.374908 30328.820312 424.356506 48274.113281 442.366791 3540293.5 444.384979 113125.664062 477.838776 24951.158203 527.434692 105060.632812 556.418457 53396.480469 573.256042 59902.261719 573.440125 10858201.0 573.628845 79107.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426952 PEPMASS=552.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=VQUNZOMUYKBNFY-PCHBTMDLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426952 SCANS=455 55.05508 12421.775391 57.070499 10422.476562 61.382092 27010.830078 67.054939 29980.101562 69.070641 27680.123047 71.086304 14906.893555 74.40049 1847.006348 79.054771 16526.255859 81.065727 4793.624023 81.070473 101613.148438 83.081581 3340.328857 83.086113 51202.828125 85.101547 6032.502441 91.054657 16681.429688 92.550552 22350.154297 93.065353 2883.123047 93.070419 36387.367188 94.192413 2045.053345 95.049454 8290.337891 95.08596 141608.1875 97.095581 3103.610107 97.101562 33187.367188 98.232437 2024.364258 105.070007 6091.147461 106.743301 2992.999512 107.085747 48819.324219 109.10141 109260.015625 111.117264 19688.087891 119.040947 3745.28418 119.049263 48189.503906 119.085487 6479.510254 121.092453 2325.629883 121.101257 63380.148438 123.044067 85390.070312 123.11692 57507.449219 125.120857 2293.909424 125.132202 9000.349609 133.10083 11042.229492 135.106323 3187.126465 135.11673 85239.585938 136.064835 5090.332031 136.075531 208949.234375 136.086243 5422.26709 137.132446 27329.84375 139.148758 2447.057861 147.043823 46240.734375 147.11644 13859.374023 149.13237 95586.125 151.148178 16753.5625 161.132797 16341.162109 163.147842 62650.570312 165.054443 244010.796875 165.163956 13693.026367 175.148056 7197.092773 177.163513 24577.740234 179.17926 8141.845703 182.080963 307465.8125 189.163696 21826.652344 191.179474 10628.421875 193.194748 13855.834961 203.17952 28216.0 205.195251 15845.499023 207.210556 11948.777344 217.194901 15316.229492 219.210663 8049.153809 221.225388 3651.089844 231.210815 6613.171875 245.225967 9248.291992 247.242416 3930.369873 249.256805 2809.851318 259.241608 5122.488281 261.25705 14318.739258 263.276459 2367.26709 275.273254 9560.401367 283.264801 4192.240723 289.287903 7773.649414 315.303101 3843.431152 371.366241 66164.007812 506.42926 4411.837891 511.432678 18108.65625 552.43988 495996.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017426953 PEPMASS=552.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=VQUNZOMUYKBNFY-PCHBTMDLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426953 SCANS=456 55.054981 7102.282715 56.842701 1690.930664 57.070591 7526.736328 59.939651 1859.258911 61.382149 19045.335938 63.021351 1761.021729 67.054993 21558.109375 69.070641 17620.429688 71.086166 8777.817383 74.563393 1844.512451 74.567596 1764.168701 76.891647 1814.401245 79.054764 9270.671875 81.070457 73464.859375 83.086121 35894.542969 85.10173 3922.33374 91.054688 7138.047363 92.552879 8663.37207 93.070351 28497.164062 95.049477 4918.822266 95.079697 3327.335205 95.08593 107861.867188 97.101578 23140.3125 103.054817 2699.011475 105.070091 5794.260254 107.085701 40175.550781 109.095284 2355.175293 109.101379 82416.734375 111.116966 18104.935547 113.177094 1932.267578 119.049271 18822.617188 119.085487 6971.39209 120.080711 22932.044922 121.064453 2374.455322 121.101173 47031.46875 123.04409 31643.328125 123.107903 1590.619507 123.116837 38429.964844 125.132347 6542.420898 133.101318 7348.235352 135.116669 63956.359375 136.075546 86962.203125 136.086197 2397.373047 137.132568 16628.699219 145.101746 2673.299805 147.044113 15712.489258 147.116608 11581.603516 149.121933 2461.756104 149.132324 76254.273438 149.144409 3003.137207 151.14801 14207.261719 151.158142 2621.983643 154.049469 9353.914062 161.132721 16216.222656 162.282501 2128.983887 163.147812 46802.917969 163.160324 3941.787109 165.043472 1430.163208 165.054398 110099.835938 165.163834 9232.021484 166.085251 16613.041016 175.147919 11976.713867 177.16304 17217.898438 179.179092 6086.937012 182.06778 2615.303223 182.080902 152594.4375 182.097382 5068.912598 189.163483 15760.12207 190.292526 2373.864502 191.179413 7718.78418 193.194611 9198.65918 203.179382 19288.246094 205.19548 6216.241211 207.211197 5404.279785 217.195694 12327.851562 219.211472 6900.662598 231.211044 4883.904785 235.242752 2159.137451 245.228821 3346.791016 247.241928 5654.489746 259.242188 4723.215332 261.257385 8125.571777 275.274963 4774.693359 289.28775 2374.092041 301.287689 2678.10376 369.351532 4374.341309 371.365936 42296.882812 398.523041 2571.256104 410.961548 2498.438965 506.434723 4918.220703 534.427551 15004.077148 552.439697 352809.125 END IONS BEGIN IONS TITLE=CCMSLIB00017426954 PEPMASS=552.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-10,12-13,23-24,26-27,29-33,37-38H,6-8,11,14-22H2,1-5H3,(H,39,40)/t24-,26?,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=VQUNZOMUYKBNFY-PCHBTMDLSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426954 SCANS=457 51.846432 2010.354004 53.890678 1570.782593 55.055019 5757.612305 56.83672 1768.030151 57.070499 4062.970215 61.38216 14191.967773 63.644588 1749.654541 67.055008 11369.483398 69.070412 8583.738281 71.086227 4603.535156 71.507828 1745.886963 72.997238 1841.141724 77.743423 1903.466064 79.054787 9488.887695 81.066238 3435.562012 81.07048 39973.503906 83.086113 16987.332031 85.101799 2404.899658 91.054466 10903.219727 92.553398 11409.689453 93.070229 15911.181641 95.049454 6149.985352 95.085953 59924.460938 97.1017 11146.128906 105.070198 5066.486816 107.085899 20626.558594 109.101463 40282.992188 111.11718 9291.612305 114.015327 1955.102295 119.04937 30336.121094 119.08551 4278.741211 120.081161 4152.068359 121.101357 25723.828125 123.044167 45011.132812 123.116966 19141.417969 133.101349 5164.823242 135.116699 36905.332031 135.126511 3111.772705 136.064682 3778.772217 136.075546 125411.179688 136.086197 3877.184326 137.13237 8864.797852 142.047119 3146.800293 147.043945 25984.654297 147.116592 10227.320312 149.132385 33192.761719 151.148392 4403.988281 161.132385 6703.175781 163.147964 18210.957031 165.043213 2093.168213 165.054413 142101.59375 165.163773 6677.376465 166.085785 2405.947754 175.148163 8985.798828 177.163971 7541.675781 179.17923 3779.323975 182.068192 2092.906982 182.080963 150966.109375 189.163651 7736.965332 191.178558 2872.352295 193.195251 3097.420898 203.17923 9257.512695 205.195618 2386.665039 207.209976 4004.728516 217.195099 6302.565918 219.210983 4282.891113 231.210953 2790.612305 245.226196 4470.93457 250.986069 2010.298096 261.257812 4318.46875 270.98114 1973.15625 275.272308 3037.164062 334.552704 2035.560547 369.313202 3509.835693 370.355835 3528.463379 371.365814 17881.457031 511.390015 6754.53125 552.439941 248963.25 END IONS BEGIN IONS TITLE=CCMSLIB00017426955 PEPMASS=550.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-13,23-24,27,29-33,37-38H,6-8,14-22H2,1-5H3,(H,39,40)/t24-,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=HLRPSXSMMAOKHX-KKADKICYSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:3533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426955 SCANS=458 51.5602 1625.183716 55.055012 5200.703125 57.070591 6563.459473 60.796371 1582.155884 61.15797 3261.131104 67.054947 6901.461426 69.070663 13683.466797 71.086143 6880.936035 72.577164 1976.082153 78.947433 1802.583008 79.054703 5174.600586 81.070541 33502.4375 82.692848 2082.819336 83.086143 24526.005859 85.101517 6819.692871 87.021843 2041.255737 91.054649 8299.933594 92.54837 7971.366699 92.554939 10250.732422 93.070251 11418.960938 95.076843 1939.980225 95.086014 30257.958984 97.10154 9826.584961 101.13813 1883.294434 101.270119 1971.918945 105.069901 15935.99707 107.085762 15360.959961 109.101448 27092.583984 111.117073 7142.934082 117.070587 3137.501221 119.085701 14164.652344 120.080856 4032.070801 121.101463 15227.618164 123.117081 16283.015625 125.132507 3325.898193 125.747757 1868.656372 133.100876 19916.654297 135.116776 43104.773438 136.038834 7474.044922 137.131851 7801.559082 139.148499 2265.128906 144.167206 2348.421143 145.1008 7904.570312 146.059265 3027.140137 147.116608 45217.117188 149.132446 21641.607422 151.147491 5337.921387 154.049728 65639.765625 159.116394 6941.943359 161.132233 56780.097656 163.14798 10577.852539 165.163376 4785.541992 173.132385 4661.526367 174.05455 5958.959473 175.148071 22887.226562 177.163651 4068.589111 187.14801 5932.579102 189.16304 10409.902344 192.065399 36923.273438 193.069351 6386.594727 201.162979 7984.771973 203.109604 1900.355347 203.178604 11119.237305 206.99736 1892.527588 215.179626 12957.6875 217.194565 6255.460938 218.53952 1930.946045 221.269775 2323.532227 229.194672 8120.027832 243.210312 11122.790039 247.241455 2308.003418 257.226654 11494.886719 261.256622 5118.842773 275.273651 3013.198486 285.25592 2502.596924 287.273041 5014.809082 315.302887 5751.70459 397.382233 75393.554688 447.064484 2292.518555 509.414246 14869.591797 532.415588 2589.228027 550.422729 60267.566406 550.624023 4741.899414 END IONS BEGIN IONS TITLE=CCMSLIB00017426956 PEPMASS=550.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-22-27(17-19-35(26,4)32(29)18-20-36(30,31)5)37-33(34(39)40)21-25-9-12-28(38)13-10-25/h9-13,23-24,27,29-33,37-38H,6-8,14-22H2,1-5H3,(H,39,40)/t24-,27?,29+,30-,31+,32+,33?,35+,36-/m1/s1 INCHIAUX=HLRPSXSMMAOKHX-KKADKICYSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426956 SCANS=459 53.039349 2581.780273 55.05505 18354.175781 57.070702 18202.224609 61.154831 4470.086914 61.158211 44447.488281 67.054947 37657.066406 69.067192 3899.98584 69.070587 40621.324219 70.065613 2581.886719 71.086197 17736.894531 79.054863 34652.371094 81.063377 2740.044189 81.070457 208156.28125 82.188103 2212.4021 83.086037 46863.207031 84.391571 2525.792725 85.101562 7202.244141 85.789291 2118.827148 91.054703 52820.78125 92.551628 11498.063477 93.070351 89407.289062 93.754677 2535.36499 95.049408 16293.554688 95.08593 170281.78125 97.101479 38205.40625 103.054268 3678.338867 105.063263 5712.320801 105.070137 102092.859375 107.049347 38982.761719 107.085777 99370.4375 109.093559 3155.760742 109.101402 129271.359375 111.117058 30699.808594 117.070236 7582.470703 119.049301 50531.695312 119.085678 95461.992188 120.080948 10392.007812 121.064827 5464.419922 121.10125 79471.734375 123.044113 87257.507812 123.051613 1980.24646 123.11689 64590.894531 125.13253 9426.125977 127.147888 2853.720459 131.085495 19829.984375 133.092621 1607.753296 133.101028 95192.929688 135.116714 171981.03125 136.075546 145377.1875 136.086227 5026.779297 137.059067 2864.909668 137.132355 28421.810547 145.101013 34255.789062 147.043869 48365.140625 147.10762 4156.153809 147.116608 177332.921875 147.128754 4569.59375 148.075439 5449.54834 149.132355 77826.421875 151.147797 17430.445312 154.049332 6395.943848 155.266037 2349.771484 159.116547 39331.144531 161.121185 4421.707031 161.132233 237165.859375 163.147766 37684.371094 163.160248 3636.281006 165.043518 2182.80835 165.054398 179608.265625 165.075912 4222.490723 165.163559 16397.099609 166.085693 12471.089844 173.132217 29146.871094 174.091095 43023.050781 175.147751 82640.359375 176.10672 2984.296387 177.162918 13464.18457 179.179779 7813.836914 182.067917 2427.886719 182.080917 174155.890625 187.147705 29976.652344 189.163345 32037.84375 191.179352 11280.65332 193.194611 13333.854492 201.163376 42070.234375 203.17894 25035.986328 205.194962 14094.30957 207.210144 12639.855469 215.179123 40462.457031 215.197571 3750.927246 217.19455 23039.076172 219.209763 14052.504883 220.096405 134856.375 220.118164 5698.456055 221.227264 4386.191895 229.194962 21335.796875 231.210342 3545.914795 233.226456 21259.134766 234.112656 4503.76709 243.210052 37172.769531 245.223816 5615.555664 247.242233 11918.862305 255.212006 4313.791992 257.226196 25219.710938 259.241638 19027.085938 261.256256 6026.914062 262.14447 4089.394531 270.402344 2683.954346 271.241455 3056.555664 273.257904 12107.075195 275.27298 3294.949219 285.256897 3248.16748 287.272766 18052.330078 301.287415 6163.44043 313.287781 7803.396973 327.304443 5990.776367 367.335144 7148.269531 369.315002 3003.847168 369.350555 192957.625 385.34729 3667.861816 386.380524 3272.992432 438.702789 3423.25415 504.417694 10212.708008 509.363983 3174.849854 512.477173 3275.348145 550.424072 824465.375 551.425842 18299.126953 569.75708 3030.11377 END IONS BEGIN IONS TITLE=CCMSLIB00017426957 PEPMASS=488.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H57NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h20-29,33H,8-19H2,1-7H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DNOWPTNPWQYNSS-INTGDINESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426957 SCANS=460 53.039452 14298.286133 54.268761 39168.402344 54.271648 307478.65625 55.05508 217587.046875 56.05022 9153.119141 57.070751 152026.21875 65.039421 10348.426758 67.054977 380088.53125 67.058594 19111.509766 69.070602 345055.9375 69.745087 8050.370605 71.08625 211312.15625 71.090111 5763.787109 72.081467 964677.875 72.084747 15010.875 79.054863 216924.125 81.070473 1678010.5 81.074158 30038.486328 82.073853 105574.304688 83.086098 716226.3125 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9146.105469 215.17894 40046.726562 216.18219 18227.078125 217.194809 266258.96875 219.210342 114346.59375 221.226547 60110.8125 229.195267 22930.445312 231.210526 113188.125 233.226685 61734.296875 234.229294 12307.94043 235.241318 36079.828125 243.209702 44460.851562 244.213226 16471.630859 245.226273 129650.257812 247.242081 82523.351562 249.256348 22661.044922 257.224487 22763.863281 259.241608 103080.640625 261.257477 178409.3125 273.256683 37494.429688 275.272858 145400.140625 287.272522 42451.21875 288.276459 17198.445312 289.288422 81860.421875 301.287292 39478.730469 302.293243 9781.070312 315.303711 28398.28125 325.833282 9220.067383 329.319794 22591.951172 369.350677 202022.25 370.353302 42980.953125 371.365265 890761.25 442.43988 68602.984375 460.387115 20016.3125 488.445221 5911941.0 488.500336 97020.476562 488.558044 40556.136719 488.590149 33640.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017426958 PEPMASS=488.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H57NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h20-29,33H,8-19H2,1-7H3,(H,34,35)/t22-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DNOWPTNPWQYNSS-INTGDINESA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426958 SCANS=461 53.03949 4098.400391 54.26878 14319.15918 54.271671 104111.007812 55.05505 64746.636719 57.05809 3158.9021 57.070782 30114.621094 64.854362 2641.293701 67.051514 5692.908203 67.054977 81788.6875 69.07061 88349.53125 71.086243 35508.722656 72.081467 683910.8125 72.084549 11781.936523 79.054878 39401.453125 81.070473 296251.84375 82.073769 6331.089355 83.086082 151443.8125 83.091202 4740.180176 85.101753 20372.193359 90.037666 5557.59082 91.054779 18377.617188 92.548393 9167.462891 92.555038 11413.587891 93.070351 102145.46875 93.076088 6708.574707 95.049309 3364.550049 95.085953 410588.75 97.101532 93436.304688 105.070183 17124.498047 107.085777 139008.421875 109.093643 6605.895508 109.101402 317096.5625 111.117104 68786.484375 118.032318 8732.241211 118.086372 921663.25 119.085678 20086.730469 121.094803 3644.610352 121.101219 194892.921875 122.109459 4130.111816 123.107597 4654.147461 123.110046 2959.810303 123.116837 163731.15625 125.132507 34158.457031 133.100876 32175.402344 135.101334 4608.325195 135.116699 258245.359375 137.132294 79213.390625 139.14801 4735.395508 141.532089 3780.594727 146.019867 3023.020996 147.116486 54002.824219 149.119705 5067.900391 149.123367 4284.285645 149.132324 283411.0625 149.144638 6269.38623 151.147934 57621.257812 161.13237 48501.644531 163.147903 169595.296875 163.161972 3997.343262 165.163376 38405.082031 175.147842 32307.767578 177.163422 80109.40625 179.179184 29562.931641 189.163452 60382.621094 191.179062 26907.224609 193.194824 28943.923828 203.179123 81042.664062 205.195038 30569.1875 207.21077 33292.589844 215.179901 3194.258301 217.194717 67208.953125 219.209717 19171.078125 221.225784 9320.364258 231.210526 25015.535156 233.225815 9781.029297 235.241562 10695.520508 245.225876 31899.794922 247.24147 16815.695312 259.241089 15972.777344 261.256287 35457.234375 273.258209 4451.89209 275.273224 19056.740234 287.272583 8343.15918 287.607574 3459.629395 289.288849 13492.855469 289.76413 3269.954102 301.286987 5586.078613 315.30365 7417.117188 329.319031 8684.972656 369.351074 13024.739258 371.32666 2408.384521 371.365997 153610.53125 375.644745 3024.247314 442.439697 21228.605469 488.299103 10371.652344 488.44519 2015430.75 488.558655 9471.517578 488.592743 14138.87793 END IONS BEGIN IONS TITLE=CCMSLIB00017426959 PEPMASS=486.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(21(3)4)30(34)35)15-17-31(23,6)28(25)16-18-32(26,27)7/h11,20-22,24-29,33H,8-10,12-19H2,1-7H3,(H,34,35)/t22-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=QMYRVJYWJXSTSW-JAMFMOBTSA-N PUBMED=5-Cholesten-3-one_Batch1.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426959 SCANS=462 53.039619 44337.535156 54.043419 101788.539062 54.044849 464003.75 54.047779 3126922.25 55.055061 665712.5625 57.07074 566825.375 57.87569 47261.113281 67.054993 1133114.375 67.05854 52834.65625 68.050201 56710.582031 69.066887 46706.566406 69.070641 1245592.875 70.065857 6410691.5 71.086288 559103.9375 79.054802 677221.125 81.07048 4482123.5 81.075523 57304.222656 83.078644 64914.585938 83.086121 2721173.25 83.091179 87008.0625 85.101601 233281.5 91.054832 217861.625 92.550293 277669.59375 93.064507 81986.890625 93.070374 1700347.5 95.085983 6653651.0 97.101624 1428041.0 97.107941 70416.453125 105.070007 306874.5 107.085823 2320833.5 109.09523 95518.140625 109.10144 5357415.0 111.117081 967110.125 114.055206 157752.703125 116.054237 102707.664062 116.064133 209402.921875 116.070778 15844068.0 119.085693 233494.71875 121.092407 114619.742188 121.094147 62747.488281 121.101288 2934703.5 121.605423 91356.859375 123.110336 35821.746094 123.11692 2570960.75 123.126137 56286.785156 125.132683 342474.78125 133.100922 483401.0 135.108826 69289.921875 135.11673 3786082.0 137.132385 1218385.125 139.148071 50104.617188 147.11676 952436.9375 149.119995 80908.398438 149.122559 65686.453125 149.13237 4292975.0 151.14801 689483.625 154.086533 76204.578125 155.089828 51981.246094 161.132416 575186.8125 163.147903 2634958.25 165.163773 454705.53125 175.148056 461636.53125 177.163513 1093411.75 179.179626 260447.15625 189.163406 873563.0625 191.178665 266706.84375 193.194687 391724.53125 203.17923 1183187.125 203.197189 86010.226562 205.195038 385822.03125 207.210358 387553.4375 217.194794 766324.5 218.290085 46119.027344 219.211212 317417.28125 231.209824 250890.453125 233.225952 148279.640625 235.242004 80576.914062 245.227005 232649.9375 247.242371 191719.46875 249.257263 50620.949219 259.241821 141067.375 261.257538 393229.65625 273.257233 70654.953125 275.273041 312116.0625 289.288208 215823.078125 371.36615 1474479.875 386.516571 47092.714844 397.713837 62140.058594 440.425598 352141.375 469.649017 66047.492188 486.283051 421368.59375 486.315887 303062.03125 486.429474 61377268.0 486.546417 355351.65625 486.575592 391992.5625 486.617035 142336.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426960 PEPMASS=387.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Estrone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCCCC(N)C(=O)O INCHI=InChI=1S/C23H34N2O3/c1-23-11-10-17-16-7-5-15(26)13-14(16)4-6-18(17)19(23)8-9-21(23)25-12-2-3-20(24)22(27)28/h5,7,13,17-21,25-26H,2-4,6,8-12,24H2,1H3,(H,27,28)/t17-,18-,19+,20?,21?,23+/m1/s1 INCHIAUX=ZSANMOIEVKPRCU-YWTHBNPNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426960 SCANS=463 56.050259 16916.876953 67.054871 9524.738281 69.070358 6341.594238 70.065857 172590.171875 81.070267 8772.837891 88.022041 8063.915039 90.037781 73153.1875 92.548866 9051.513672 92.554771 12746.993164 95.085983 28915.726562 98.523804 4639.670898 107.049477 13871.988281 109.101486 50952.648438 115.079193 8961.405273 115.086823 128002.1875 116.070808 191923.859375 116.079033 8260.729492 118.032143 18482.673828 119.03624 5860.115234 128.882309 5135.392578 131.085785 16221.179688 133.064667 215223.484375 135.116577 12340.950195 141.069992 6010.661621 144.057053 13677.010742 145.064682 49702.199219 147.080826 23760.96875 159.080261 760636.0 161.095474 8051.711426 173.096237 26434.847656 199.112091 17971.316406 205.046616 22617.291016 206.049805 15624.875 217.046967 10197.425781 233.042114 15255.620117 234.043365 9905.027344 235.058578 5533.758301 255.148041 11440.423828 255.173523 103833.632812 272.200409 79478.625 320.069 5626.350586 324.231537 16685.929688 351.344177 5268.437012 369.253082 405653.21875 370.198853 6693.186523 370.237 392755.59375 387.263519 469592.90625 680.807068 5368.219727 END IONS BEGIN IONS TITLE=CCMSLIB00017426961 PEPMASS=387.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H30N2O4/c1-22-9-8-15-14-5-3-13(25)10-12(14)2-4-16(15)17(22)6-7-19(22)24-18(21(27)28)11-20(23)26/h3,5,10,15-19,24-25H,2,4,6-9,11H2,1H3,(H2,23,26)(H,27,28)/t15-,16-,17+,18?,19?,22+/m1/s1 INCHIAUX=OUZJEIQLPTWJSW-WZYBYCPCSA-N PUBMED=Estrone_A3_B1.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426961 SCANS=464 58.21489 3875.932861 67.054863 11114.477539 69.070473 4888.453613 74.024384 11791.383789 75.839783 4809.663086 81.070488 10309.414062 87.055901 36822.628906 88.039642 7055.526855 91.054893 4828.455078 92.549942 19356.292969 95.085869 40944.871094 105.07 7698.065918 105.52317 5362.303711 107.049362 12355.015625 109.101463 52559.132812 116.034332 11947.282227 121.064453 8891.185547 123.116966 5895.666504 131.049698 9927.698242 131.085388 21991.501953 133.06514 245772.40625 134.05069 4742.177246 135.116745 17503.162109 141.069702 10645.518555 144.057022 16408.929688 145.064651 60016.519531 147.080353 27915.058594 157.064774 16360.461914 159.080292 901367.75 161.095062 8149.775391 169.07576 9547.769531 171.079178 5075.373047 173.096451 26912.666016 185.095703 8406.102539 199.111572 15131.833008 253.157867 15011.044922 255.17395 115144.78125 328.190002 230149.40625 328.229218 10910.893555 341.223236 31680.160156 351.577057 5248.682617 387.17572 12201.28418 387.227203 430679.5 401.26947 5578.77002 END IONS BEGIN IONS TITLE=CCMSLIB00017426962 PEPMASS=401.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Estrone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCCCCC(N)C(=O)O INCHI=InChI=1S/C24H36N2O3/c1-24-12-11-18-17-8-6-16(27)14-15(17)5-7-19(18)20(24)9-10-22(24)26-13-3-2-4-21(25)23(28)29/h6,8,14,18-22,26-27H,2-5,7,9-13,25H2,1H3,(H,28,29)/t18-,19-,20+,21?,22?,24+/m1/s1 INCHIAUX=NVMKFFZHATXWFR-CSMFZKAUSA-N PUBMED=Estrone_A3_B1.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426962 SCANS=465 56.922859 4402.148926 67.054863 9083.844727 67.483231 4001.312256 76.425743 4866.573242 79.513268 4669.101562 84.076553 6753.838379 84.08139 132315.078125 90.735268 4567.070312 92.550369 25076.107422 95.085693 17198.669922 105.069771 5470.884766 107.049583 5923.147949 109.101463 22441.931641 112.074699 5340.080566 117.320541 4900.893066 129.102356 10786.299805 130.086151 93270.9375 131.085556 14809.871094 133.064667 140129.328125 135.116898 6546.226074 139.409058 4729.588379 144.057007 13348.225586 145.064575 23434.310547 147.080627 13409.746094 147.11264 18650.255859 152.503769 4942.232422 154.080841 5358.464844 159.080307 414456.65625 161.095001 5569.20459 167.305618 5219.904297 169.07634 5618.995605 173.095932 16998.580078 190.906815 4667.112793 199.111862 9121.445312 217.06456 12241.056641 235.07431 8971.844727 255.174179 35598.542969 272.200836 16043.888672 290.567627 5191.849609 292.572937 5254.837891 355.941589 4762.865234 383.269012 33859.265625 384.252441 33560.199219 401.224335 8252.009766 401.279236 298020.375 401.333405 9126.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017426963 PEPMASS=408.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H29NO4/c1-25-11-10-18-17-6-4-16(27)12-14(17)2-5-19(18)20(25)7-9-23(25)26-21-13-15(24(29)30)3-8-22(21)28/h3-4,6,8,12-13,18-20,23,26-28H,2,5,7,9-11H2,1H3,(H,29,30)/t18-,19-,20+,23?,25+/m1/s1 INCHIAUX=WPNPCLSIUZXNOB-ZDFVBDPNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426963 SCANS=466 50.1049 25144.3125 58.458611 30125.480469 61.557941 22642.070312 67.055023 190298.65625 69.070557 71434.015625 79.054527 38982.3125 81.07032 124749.898438 91.054581 71520.59375 92.554337 51351.675781 93.070541 50555.410156 94.301071 26486.869141 95.086014 639164.375 105.070023 176192.6875 107.0495 124329.539062 107.085823 42821.804688 108.04467 60542.953125 109.093811 26838.511719 109.101402 840411.25 110.060287 39827.488281 111.116966 31555.488281 115.054802 53276.941406 117.069733 62175.503906 121.064682 59018.558594 123.117058 68508.820312 127.09581 26451.53125 129.069626 34563.808594 131.049057 133820.734375 131.08548 513411.59375 132.056946 44309.921875 133.064728 4482174.0 133.101501 28333.011719 135.116791 195061.25 136.039185 528177.875 141.069473 170532.453125 142.64119 28903.595703 144.05687 504720.03125 145.064636 964129.625 145.075623 53613.640625 147.080429 459993.96875 147.116547 55275.171875 151.233109 26367.849609 151.707794 33004.488281 154.049652 1657313.125 157.064789 121676.984375 158.071762 34645.519531 159.053467 66657.96875 159.080276 14242095.0 161.095688 191740.203125 169.075821 197404.03125 173.095917 508134.1875 175.056564 27845.753906 185.095871 118069.859375 192.06456 49262.316406 193.069992 37462.058594 195.277939 33908.410156 199.11145 235441.703125 213.12738 83349.359375 255.173874 2252716.75 313.37088 29809.304688 368.270294 34534.089844 390.204651 51143.070312 408.216125 2093578.5 END IONS BEGIN IONS TITLE=CCMSLIB00017426964 PEPMASS=429.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28(23(26)27)12-2-3-20(25)22(30)31/h5,7,13,17-21,29H,2-4,6,8-12,25H2,1H3,(H3,26,27)(H,30,31)/t17-,18-,19+,20?,21?,24+/m1/s1 INCHIAUX=UUDAGTZPXKHJSD-OCOLEAPFSA-N PUBMED=Estrone_A3_B1.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426964 SCANS=467 54.870289 4723.059082 55.201061 4143.371094 56.820301 4380.91748 60.056412 9074.524414 62.31184 3896.065918 62.503071 3873.785645 62.527061 3843.338623 62.595901 4599.891602 64.342812 3836.116455 64.441032 4556.074219 70.062813 4512.853027 70.065903 50502.5 72.081421 22471.560547 75.173363 4638.399902 80.928223 4573.380859 92.554558 11612.427734 95.085777 9123.175781 97.07634 10960.456055 109.101463 12481.967773 112.087227 31594.957031 114.102768 65637.734375 116.070877 41813.242188 130.097168 41801.15625 133.064957 39984.007812 145.064835 10703.02832 147.079773 6131.029297 150.669952 4815.852539 158.092224 66698.007812 159.0802 133990.609375 195.498337 4778.742188 204.750763 5766.392578 224.317245 5547.360352 255.172699 6260.099121 272.196075 5082.689941 284.093872 5867.760742 326.248047 28935.798828 369.254242 6265.800781 370.235962 78032.3125 411.276154 12119.973633 429.225586 7194.551758 429.285461 197902.484375 END IONS BEGIN IONS TITLE=CCMSLIB00017426965 PEPMASS=401.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H32N2O4/c1-23-11-10-16-15-5-3-14(26)12-13(15)2-4-17(16)18(23)6-8-20(23)25-19(22(28)29)7-9-21(24)27/h3,5,12,16-20,25-26H,2,4,6-11H2,1H3,(H2,24,27)(H,28,29)/t16-,17-,18+,19?,20?,23+/m1/s1 INCHIAUX=IOZPJDZDSOPAAS-UQYZFKCKSA-N PUBMED=Estrone_A3_B1.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426965 SCANS=468 51.16428 4427.291504 55.411579 3918.322998 60.37289 3884.364258 67.055 5351.469238 84.044983 29532.066406 90.037949 5497.380859 92.553062 21075.230469 95.086029 11124.976562 107.050003 4800.400879 109.10144 10520.907227 116.474243 5276.908691 130.049911 126518.476562 131.085495 9508.139648 133.06488 77907.585938 135.675537 4829.044434 144.05777 6976.490723 145.064865 19555.623047 147.076401 22855.470703 159.069519 3273.19751 159.080276 272465.84375 163.339111 6466.215332 164.33548 4503.275391 173.096405 7479.25 255.173843 26042.320312 319.486511 4895.042969 327.814392 5080.682617 355.237183 40243.785156 384.216156 6301.319336 401.243378 246013.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017426966 PEPMASS=330.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NCC(=O)O INCHI=InChI=1S/C20H27NO3/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-11-19(23)24/h3,5,10,15-18,21-22H,2,4,6-9,11H2,1H3,(H,23,24)/t15-,16-,17+,18?,20+/m1/s1 INCHIAUX=QCQKLNSMYMNIBE-KEWVYSCRSA-N PUBMED=Estrone_A3_B1.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426966 SCANS=469 55.703091 3643.561523 67.054832 10447.53418 72.301323 3671.906738 76.040047 29377.240234 81.070282 10463.863281 85.970123 4564.204102 92.550369 17473.789062 95.085793 32561.722656 103.191238 4693.77002 105.070168 5372.291016 107.049599 8872.551758 107.085487 4138.526855 109.101402 42862.148438 121.064484 8051.276367 121.891281 5818.996094 123.117126 5090.87793 131.049377 6769.987305 131.085541 30516.371094 133.064789 214614.546875 133.074936 10844.820312 135.116898 7134.681152 141.06955 9224.057617 144.056488 22417.554688 145.064804 46075.289062 147.080124 13337.630859 157.064529 6425.76709 159.080292 723659.375 161.095535 4923.532227 169.074753 4799.026855 173.096054 24260.734375 178.981064 5332.916992 185.09581 5725.911621 187.072479 5176.486816 199.111862 15066.076172 255.173752 92617.296875 284.201721 5449.370117 330.205841 232101.609375 330.245941 10047.818359 END IONS BEGIN IONS TITLE=CCMSLIB00017426967 PEPMASS=370.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N1CCCC1C(=O)O INCHI=InChI=1S/C23H31NO3/c1-23-11-10-17-16-7-5-15(25)13-14(16)4-6-18(17)19(23)8-9-21(23)24-12-2-3-20(24)22(26)27/h5,7,13,17-21,25H,2-4,6,8-12H2,1H3,(H,26,27)/t17-,18-,19+,20?,21?,23+/m1/s1 INCHIAUX=XJWFGTKGCRMVQL-YWTHBNPNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426967 SCANS=470 55.734531 3737.226318 60.668098 3680.052979 67.055443 4611.023926 69.600021 3759.73877 70.065781 16578.546875 70.128304 3678.429443 80.608131 4144.674805 80.664864 4054.155273 81.070663 4813.145996 91.036591 4374.427246 92.551437 19539.503906 95.086014 11976.84082 95.21772 3998.669434 109.101273 19618.021484 109.986847 4422.068359 116.070877 47324.316406 122.293747 4319.774902 131.085602 5183.884277 133.064926 85781.742188 135.116943 5938.941895 144.056213 7430.586914 145.064499 26116.744141 147.080399 7663.085449 157.065811 5761.583496 159.080353 299564.15625 173.096069 10259.811523 174.757996 4267.049805 255.173828 17170.966797 324.232056 7506.499023 350.440735 4472.628906 352.056732 5423.322266 355.351776 4706.490723 370.199432 6404.556641 370.237152 325185.0 END IONS BEGIN IONS TITLE=CCMSLIB00017426968 PEPMASS=344.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C21H29NO3/c1-12(20(24)25)22-19-8-7-18-17-5-3-13-11-14(23)4-6-15(13)16(17)9-10-21(18,19)2/h4,6,11-12,16-19,22-23H,3,5,7-10H2,1-2H3,(H,24,25)/t12?,16-,17-,18+,19?,21+/m1/s1 INCHIAUX=SKPWRJSPUIVTCX-MEMISTGESA-N PUBMED=Estrone_A3_B1.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426968 SCANS=471 54.174229 4544.297852 57.451611 3308.522461 60.172821 3942.393555 67.054832 6483.029297 68.501953 3960.011475 71.588387 4048.456299 78.792809 3526.944092 90.055382 19940.111328 92.548759 9931.78418 92.554672 11830.054688 95.085983 14480.945312 97.389297 3950.528076 109.10128 21810.962891 131.085342 9227.477539 133.055313 7859.020508 133.064804 119539.921875 135.11673 5818.908691 141.070847 7440.767578 144.056976 13514.956055 145.064438 23561.294922 147.080261 13009.064453 157.064087 5179.123047 159.080338 379222.96875 173.095795 15414.205078 185.095215 6556.765137 199.11055 5061.276367 255.173828 42089.816406 344.221466 168190.65625 344.262878 10039.797852 END IONS BEGIN IONS TITLE=CCMSLIB00017426969 PEPMASS=429.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28-20(22(30)31)3-2-12-27-23(25)26/h5,7,13,17-21,28-29H,2-4,6,8-12H2,1H3,(H,30,31)(H4,25,26,27)/t17-,18-,19+,20?,21?,24+/m1/s1 INCHIAUX=GGILOQVWIRXMON-OCOLEAPFSA-N PUBMED=Estrone_A3_B1.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426969 SCANS=472 54.870289 4723.059082 55.201061 4143.371094 56.820301 4380.91748 60.056412 9074.524414 62.31184 3896.065918 62.503071 3873.785645 62.527061 3843.338623 62.595901 4599.891602 64.342812 3836.116455 64.441032 4556.074219 70.062813 4512.853027 70.065903 50502.5 72.081421 22471.560547 75.173363 4638.399902 80.928223 4573.380859 92.554558 11612.427734 95.085777 9123.175781 97.07634 10960.456055 109.101463 12481.967773 112.087227 31594.957031 114.102768 65637.734375 116.070877 41813.242188 130.097168 41801.15625 133.064957 39984.007812 145.064835 10703.02832 147.079773 6131.029297 150.669952 4815.852539 158.092224 66698.007812 159.0802 133990.609375 195.498337 4778.742188 204.750763 5766.392578 224.317245 5547.360352 255.172699 6260.099121 272.196075 5082.689941 284.093872 5867.760742 326.248047 28935.798828 369.254242 6265.800781 370.235962 78032.3125 411.276154 12119.973633 429.225586 7194.551758 429.285461 197902.484375 END IONS BEGIN IONS TITLE=CCMSLIB00017426970 PEPMASS=360.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CO)C(=O)O INCHI=InChI=1S/C21H29NO4/c1-21-9-8-15-14-5-3-13(24)10-12(14)2-4-16(15)17(21)6-7-19(21)22-18(11-23)20(25)26/h3,5,10,15-19,22-24H,2,4,6-9,11H2,1H3,(H,25,26)/t15-,16-,17+,18?,19?,21+/m1/s1 INCHIAUX=DSBJENZBPWHFBT-ROKPITBOSA-N PUBMED=Estrone_A3_B1.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426970 SCANS=473 67.054932 8703.75 72.571571 4345.89209 81.070427 7762.683594 85.866493 3902.89624 88.039673 5927.968262 91.177277 4584.805664 92.549316 8335.93457 93.500809 4446.90332 95.085869 22704.335938 105.069977 5105.441895 106.050247 26511.992188 107.049431 5037.392578 109.101471 24861.513672 115.054604 4418.421875 131.085526 14938.100586 133.064713 119963.046875 134.17009 4658.059082 136.468918 4701.102051 144.057159 14119.785156 145.064926 29538.804688 147.080048 10147.560547 157.065292 6195.230957 159.080276 415762.125 159.091019 5619.739258 169.076385 5067.367188 170.05954 5075.780273 173.096283 10463.414062 173.747742 4063.076904 186.899948 5125.183105 199.110855 7062.650391 209.381409 4310.90332 254.768936 4944.166504 255.173111 32062.064453 360.216003 171654.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017426971 PEPMASS=374.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C22H31NO4/c1-12(24)20(21(26)27)23-19-8-7-18-17-5-3-13-11-14(25)4-6-15(13)16(17)9-10-22(18,19)2/h4,6,11-12,16-20,23-25H,3,5,7-10H2,1-2H3,(H,26,27)/t12?,16-,17-,18+,19?,20?,22+/m1/s1 INCHIAUX=BOBPNMLQSPFBAH-DJUUIIBASA-N PUBMED=Estrone_A3_B1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426971 SCANS=474 55.590519 4489.552734 67.055077 4006.221924 74.060593 12951.574219 78.736908 4545.423828 79.73175 4212.726562 81.070381 4818.681641 81.439087 4405.446777 92.554482 14230.142578 94.203033 6132.01123 95.085777 14103.646484 102.055313 8305.126953 109.101189 22874.705078 120.065842 44987.742188 128.855286 4712.325195 129.74527 4138.350586 131.049164 7654.907715 131.085571 14830.552734 133.064819 118064.53125 135.11702 5397.90625 144.056793 7881.143555 145.064774 24967.478516 147.080307 11076.49707 159.080338 358610.28125 169.077133 5289.311035 173.096298 12910.677734 199.111725 9782.813477 245.144363 4741.284668 255.173431 34713.277344 272.101807 4661.710449 307.051788 4949.133301 374.169189 7506.077148 374.180664 9368.753906 374.232391 161115.5 374.280762 7326.003906 END IONS BEGIN IONS TITLE=CCMSLIB00017426972 PEPMASS=420.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H33NO3/c1-27-14-13-21-20-10-8-19(29)16-18(20)7-9-22(21)23(27)11-12-25(27)28-24(26(30)31)15-17-5-3-2-4-6-17/h2-6,8,10,16,21-25,28-29H,7,9,11-15H2,1H3,(H,30,31)/t21-,22-,23+,24?,25?,27+/m1/s1 INCHIAUX=FAIGOCFBALYCEB-QYEAVJPYSA-N PUBMED=Estrone_A3_B1.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426972 SCANS=475 50.926159 4131.916016 57.560699 4179.538574 67.054817 20007.027344 69.070343 6121.015137 70.49794 4272.365234 81.070282 15758.842773 81.499382 5353.899902 91.05455 8796.177734 92.552528 24181.958984 95.086029 42629.304688 103.054443 16251.080078 105.070007 13333.117188 107.049507 26632.572266 109.101387 71273.859375 120.080887 635348.9375 121.064857 9053.525391 129.070236 6422.679199 131.048615 28209.726562 131.085526 46737.132812 133.064682 396862.6875 133.074921 11607.983398 135.116608 20032.111328 141.069595 18629.419922 144.056656 47556.421875 145.064377 70933.40625 147.080032 33948.589844 149.059464 16571.382812 157.06459 8477.767578 159.053131 8051.290527 159.080246 1372532.625 160.083664 6124.759277 161.095871 15523.780273 166.049606 13977.270508 166.086075 582185.375 169.076019 24223.162109 173.09552 35957.222656 174.05217 5520.870605 185.095673 9886.703125 199.111404 15637.813477 213.968689 5114.876465 235.291245 6814.224121 255.15332 3807.541992 255.173767 210447.453125 309.978058 5122.527344 381.260315 5224.328125 420.202759 10223.996094 420.253723 136740.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017426973 PEPMASS=401.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Estrone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCCN)C(=O)O INCHI=InChI=1S/C24H36N2O3/c1-24-12-11-18-17-8-6-16(27)14-15(17)5-7-19(18)20(24)9-10-22(24)26-21(23(28)29)4-2-3-13-25/h6,8,14,18-22,26-27H,2-5,7,9-13,25H2,1H3,(H,28,29)/t18-,19-,20+,21?,22?,24+/m1/s1 INCHIAUX=ZRGLJYZRVZEDEJ-CSMFZKAUSA-N PUBMED=Estrone_A3_B1.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426973 SCANS=476 56.922859 4402.148926 67.054863 9083.844727 67.483231 4001.312256 76.425743 4866.573242 79.513268 4669.101562 84.076553 6753.838379 84.08139 132315.078125 90.735268 4567.070312 92.550369 25076.107422 95.085693 17198.669922 105.069771 5470.884766 107.049583 5923.147949 109.101463 22441.931641 112.074699 5340.080566 117.320541 4900.893066 129.102356 10786.299805 130.086151 93270.9375 131.085556 14809.871094 133.064667 140129.328125 135.116898 6546.226074 139.409058 4729.588379 144.057007 13348.225586 145.064575 23434.310547 147.080627 13409.746094 147.11264 18650.255859 152.503769 4942.232422 154.080841 5358.464844 159.080307 414456.65625 161.095001 5569.20459 167.305618 5219.904297 169.07634 5618.995605 173.095932 16998.580078 190.906815 4667.112793 199.111862 9121.445312 217.06456 12241.056641 235.07431 8971.844727 255.174179 35598.542969 272.200836 16043.888672 290.567627 5191.849609 292.572937 5254.837891 355.941589 4762.865234 383.269012 33859.265625 384.252441 33560.199219 401.224335 8252.009766 401.279236 298020.375 401.333405 9126.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017426974 PEPMASS=372.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C23H33NO3/c1-13(2)21(22(26)27)24-20-9-8-19-18-6-4-14-12-15(25)5-7-16(14)17(18)10-11-23(19,20)3/h5,7,12-13,17-21,24-25H,4,6,8-11H2,1-3H3,(H,26,27)/t17-,18-,19+,20?,21?,23+/m1/s1 INCHIAUX=NTGFCUZGHCYIOQ-YWTHBNPNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426974 SCANS=477 54.508339 4026.766602 62.408451 4086.375488 67.054932 9052.921875 67.498734 4533.179688 72.081352 20423.873047 81.07058 6882.072754 90.03759 5388.422852 92.551132 19917.392578 95.0858 20609.259766 100.887123 4357.273926 105.07 5629.054688 107.049423 5930.162598 109.10141 41036.265625 118.032227 16322.288086 118.086548 36289.40625 121.596573 4686.749023 122.170631 4743.446777 123.871147 4501.271973 131.085464 14363.06543 133.064789 190271.28125 133.074951 8615.095703 133.642487 4667.116699 135.116653 6736.879395 136.809326 4372.950684 144.056946 10234.557617 145.065125 34732.835938 147.0802 20369.716797 157.064651 7087.97168 159.080307 644207.75 160.083755 5293.474609 161.097015 4840.540527 165.494431 4853.345703 173.096008 25552.550781 199.111786 7195.82959 202.718216 4489.275879 213.125839 6240.075195 255.174103 92863.195312 258.003571 5360.564941 287.1922 5055.946289 311.510834 6417.573242 326.247498 29946.490234 341.652466 5735.785156 344.203613 20000.949219 367.176056 5273.341797 372.198639 109268.023438 372.252197 361039.09375 683.991516 6198.639648 END IONS BEGIN IONS TITLE=CCMSLIB00017426975 PEPMASS=387.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Estrone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CCCN)C(=O)O INCHI=InChI=1S/C23H34N2O3/c1-23-11-10-17-16-7-5-15(26)13-14(16)4-6-18(17)19(23)8-9-21(23)25-20(22(27)28)3-2-12-24/h5,7,13,17-21,25-26H,2-4,6,8-12,24H2,1H3,(H,27,28)/t17-,18-,19+,20?,21?,23+/m1/s1 INCHIAUX=YSESJCZBPAMFSS-YWTHBNPNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426975 SCANS=478 56.050259 16916.876953 67.054871 9524.738281 69.070358 6341.594238 70.065857 172590.171875 81.070267 8772.837891 88.022041 8063.915039 90.037781 73153.1875 92.548866 9051.513672 92.554771 12746.993164 95.085983 28915.726562 98.523804 4639.670898 107.049477 13871.988281 109.101486 50952.648438 115.079193 8961.405273 115.086823 128002.1875 116.070808 191923.859375 116.079033 8260.729492 118.032143 18482.673828 119.03624 5860.115234 128.882309 5135.392578 131.085785 16221.179688 133.064667 215223.484375 135.116577 12340.950195 141.069992 6010.661621 144.057053 13677.010742 145.064682 49702.199219 147.080826 23760.96875 159.080261 760636.0 161.095474 8051.711426 173.096237 26434.847656 199.112091 17971.316406 205.046616 22617.291016 206.049805 15624.875 217.046967 10197.425781 233.042114 15255.620117 234.043365 9905.027344 235.058578 5533.758301 255.148041 11440.423828 255.173523 103833.632812 272.200409 79478.625 320.069 5626.350586 324.231537 16685.929688 351.344177 5268.437012 369.253082 405653.21875 370.198853 6693.186523 370.237 392755.59375 387.263519 469592.90625 680.807068 5368.219727 END IONS BEGIN IONS TITLE=CCMSLIB00017426976 PEPMASS=429.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C25H36N2O4/c1-14(2)23(24(30)31)27-22(29)13-26-21-9-8-20-19-6-4-15-12-16(28)5-7-17(15)18(19)10-11-25(20,21)3/h5,7,12,14,18-21,23,26,28H,4,6,8-11,13H2,1-3H3,(H,27,29)(H,30,31)/t18-,19-,20+,21?,23+,25+/m1/s1 INCHIAUX=MMWMSYUPLSVMNQ-IAFBLHQNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426976 SCANS=479 52.47044 3906.0625 53.04496 3789.784668 53.108799 3734.374268 54.09079 4015.741699 60.746578 4549.605469 67.119843 3902.95874 72.081497 15554.03125 82.315613 5474.684082 92.551147 22658.117188 95.085876 7182.621094 103.846367 5483.241211 109.101433 11545.347656 112.512077 4643.155762 118.086548 17143.158203 129.102112 47403.898438 131.08577 8054.108398 133.06488 67087.242188 137.340729 4695.158691 144.056763 8561.911133 145.064987 17465.134766 146.689682 5586.546387 147.080185 9815.53418 157.097122 7076.193848 159.067352 10759.351562 159.080322 189094.921875 173.09613 5557.350586 175.107346 36507.726562 253.160156 5448.485352 255.174179 15995.597656 284.200806 89165.5625 366.79892 6828.927246 429.274292 153451.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017426977 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Aspartic acid_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H29NO5/c1-22-9-8-15-14-5-3-13(24)10-12(14)2-4-16(15)17(22)6-7-19(22)23-18(21(27)28)11-20(25)26/h3,5,10,15-19,23-24H,2,4,6-9,11H2,1H3,(H,25,26)(H,27,28)/t15-,16-,17+,18?,19?,22+/m1/s1 INCHIAUX=MKPQLVBEHCXIRC-WZYBYCPCSA-N PUBMED=Estrone_A3_B1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426977 SCANS=480 67.05484 11890.194336 69.070541 4670.854004 74.024277 9888.293945 81.070229 6505.160156 87.055908 25131.664062 88.039726 18335.548828 88.059547 4692.195312 92.55291 20559.53125 95.085991 44755.144531 96.794182 4422.461914 105.070312 4646.193848 107.049637 9479.444336 109.101334 65290.476562 110.104736 10944.731445 116.034691 26563.884766 116.932243 4770.04834 123.116867 8331.503906 131.085678 18220.4375 133.065231 262436.4375 134.044693 77818.765625 134.068314 51444.417969 135.117142 6431.098633 141.070114 5855.819336 144.057175 12257.90625 145.064743 52251.574219 146.068481 10333.192383 147.080032 28813.794922 148.083038 5127.491699 157.064957 14474.836914 159.080383 866936.875 160.083664 207623.546875 161.095901 11480.53418 173.095886 25659.113281 174.099411 7685.313965 185.096497 5230.823242 199.112137 14982.201172 213.127045 6566.716797 221.388565 5634.632324 232.966965 4886.519531 248.305283 5787.540039 254.160843 6945.208984 255.174271 106677.304688 256.177399 52687.355469 328.190125 18309.748047 329.193909 127635.132812 342.224823 16169.275391 373.672516 6132.658203 388.219635 402831.875 564.975769 6052.105469 627.901001 5833.988281 END IONS BEGIN IONS TITLE=CCMSLIB00017426978 PEPMASS=372.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N[C@H]1CCSC1=O INCHI=InChI=1S/C22H29NO2S/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-20(22)23-19-9-11-26-21(19)25/h3,5,12,16-20,23-24H,2,4,6-11H2,1H3/t16-,17-,18+,19+,20?,22+/m1/s1 INCHIAUX=LHORCKDEIDTWGL-MSBXIHAESA-N PUBMED=Estrone_A3_B1.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426978 SCANS=481 67.054901 17856.992188 68.620262 5181.659668 69.070648 8399.601562 72.081573 39989.253906 75.896599 5284.385254 79.351486 4122.400391 80.280197 4513.450684 81.070374 13893.507812 90.037804 25078.882812 92.54879 9246.103516 92.554817 10622.545898 95.086082 69490.078125 105.070267 8519.063477 107.049591 19441.123047 109.101509 104724.03125 118.032227 46643.511719 118.086517 76420.695312 121.065193 9421.359375 123.116882 6730.12207 131.04953 6966.757812 131.085373 32006.988281 133.064789 440054.15625 134.068634 6476.701172 135.116806 19066.578125 141.069656 13973.668945 144.056686 30511.189453 145.064835 100238.78125 147.080551 46714.722656 157.064636 14223.380859 159.05336 7722.455078 159.080368 1439796.875 160.084167 20706.771484 161.096237 11472.410156 169.075989 8685.457031 173.096283 42215.460938 185.096207 12136.21875 195.970078 7947.218262 199.111435 25824.439453 213.12619 7581.085449 255.174042 200837.875 255.200684 10900.743164 326.247009 56982.847656 344.204407 48397.710938 372.15567 6803.790527 372.199097 265444.09375 372.252228 811828.625 372.303406 8217.885742 417.874634 5765.345215 721.20282 6890.414062 END IONS BEGIN IONS TITLE=CCMSLIB00017426979 PEPMASS=372.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2N[C@H]1CCSC1=O INCHI=InChI=1S/C22H29NO2S/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-20(22)23-19-9-11-26-21(19)25/h3,5,12,16-20,23-24H,2,4,6-11H2,1H3/t16-,17-,18+,19+,20?,22+/m1/s1 INCHIAUX=LHORCKDEIDTWGL-MSBXIHAESA-N PUBMED=Estrone_A3_B1.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426979 SCANS=482 71.150749 3994.386719 86.096916 6509.404297 90.037727 9693.786133 92.550621 22952.240234 95.085938 9858.873047 109.101273 14943.87207 118.032242 15114.795898 120.399918 4179.591797 131.085266 9952.241211 133.064774 79635.492188 145.064865 18798.724609 147.080765 7105.240723 159.080307 245063.046875 173.096039 10614.182617 239.4039 4755.124023 241.157211 7152.792969 255.174652 33376.351562 276.557068 4328.722656 296.395538 5204.991699 325.93634 4824.996582 344.204712 17528.822266 372.198303 58502.304688 372.250854 13079.750977 END IONS BEGIN IONS TITLE=CCMSLIB00017426980 PEPMASS=436.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H33NO4/c1-27-13-12-21-20-9-7-19(30)15-17(20)4-8-22(21)23(27)10-11-25(27)28-24(26(31)32)14-16-2-5-18(29)6-3-16/h2-3,5-7,9,15,21-25,28-30H,4,8,10-14H2,1H3,(H,31,32)/t21-,22-,23+,24?,25?,27+/m1/s1 INCHIAUX=NURKJUHFCACFBC-QYEAVJPYSA-N PUBMED=Estrone_A3_B1.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426980 SCANS=483 92.547951 11476.84668 92.554176 17188.636719 95.086143 9669.15918 107.049622 5704.138672 109.101593 19306.197266 119.049568 7631.247559 123.043991 14795.250977 131.085892 9412.78125 133.064713 80423.71875 136.075439 39339.167969 144.056763 11871.973633 145.06456 13288.306641 147.044388 5592.890137 147.079926 8973.182617 159.080261 243244.328125 165.054672 46369.242188 169.07666 5596.873047 173.096252 7010.455078 182.080917 57756.507812 224.47757 5927.529785 255.17421 26765.869141 263.849182 5523.279785 280.336975 6048.010254 298.872192 4918.210938 436.248383 90855.070312 452.457764 5076.941406 END IONS BEGIN IONS TITLE=CCMSLIB00017426981 PEPMASS=459.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H34N2O3/c1-29-13-12-22-20-9-7-19(32)14-17(20)6-8-23(22)24(29)10-11-27(29)31-26(28(33)34)15-18-16-30-25-5-3-2-4-21(18)25/h2-5,7,9,14,16,22-24,26-27,30-32H,6,8,10-13,15H2,1H3,(H,33,34)/t22-,23-,24+,26?,27?,29+/m1/s1 INCHIAUX=OMMAIYPXTYUGHQ-VMNCNIQKSA-N PUBMED=Estrone_A3_B1.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426981 SCANS=484 76.76609 5027.768066 92.551682 23126.285156 95.08622 7210.470215 109.101562 9479.357422 118.06517 20368.410156 132.080597 96975.679688 133.064529 64667.234375 144.081284 10019.74707 145.064743 15391.316406 146.059906 67498.6875 157.065109 7029.850098 159.080292 175369.65625 159.093399 10942.638672 170.059982 9468.685547 173.095291 6639.181641 188.070374 88267.695312 253.161377 5460.147949 255.174316 30203.294922 328.18988 102374.398438 338.379822 5485.872559 459.262726 61584.328125 END IONS BEGIN IONS TITLE=CCMSLIB00017426982 PEPMASS=410.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H31N3O3/c1-24-9-8-18-17-5-3-16(28)10-14(17)2-4-19(18)20(24)6-7-22(24)27-21(23(29)30)11-15-12-25-13-26-15/h3,5,10,12-13,18-22,27-28H,2,4,6-9,11H2,1H3,(H,25,26)(H,29,30)/t18-,19-,20+,21?,22?,24+/m1/s1 INCHIAUX=NSPFMSZYNQKLSA-CSMFZKAUSA-N PUBMED=Estrone_A3_B1.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426982 SCANS=485 52.44342 4795.847656 62.598301 5531.172363 63.78471 5371.77002 66.688293 5889.545898 67.054764 21081.779297 69.070412 7596.416504 72.731789 4824.057129 81.070259 16036.217773 82.05336 6998.79248 83.060928 96424.898438 88.2649 6455.001953 88.689392 6115.396484 92.552811 23042.041016 93.04496 23102.445312 93.467484 5208.540039 95.060806 68998.171875 95.085907 55213.949219 105.070137 18261.361328 107.049377 17352.216797 107.223244 5256.760742 107.861893 5615.115723 109.101433 74680.085938 110.071518 699188.0625 110.077728 7062.828125 110.079582 5876.03418 110.903862 5018.42627 111.24527 5646.64209 112.087112 56823.019531 114.409866 5349.654785 121.065063 6094.664551 122.688492 5830.018555 123.117027 9388.530273 131.049042 10424.293945 131.085388 43136.875 133.064697 403069.8125 135.11647 19552.65625 138.065872 6154.334473 139.050568 5865.296387 141.069626 17293.796875 144.056564 42321.015625 145.064636 95224.53125 147.080566 35489.773438 147.117188 11308.958984 150.101837 7447.021973 156.076599 362219.90625 157.064758 23351.146484 159.080215 1159495.875 161.095505 13467.671875 169.0755 19958.052734 173.096375 38541.613281 185.096054 15726.205078 199.11145 17289.876953 238.552719 6249.797363 255.173813 36558.59375 284.201935 12677.016602 364.237488 915799.8125 366.253662 93329.421875 410.243103 1488481.875 END IONS BEGIN IONS TITLE=CCMSLIB00017426983 PEPMASS=404.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C23H33NO3S/c1-23-11-9-17-16-6-4-15(25)13-14(16)3-5-18(17)19(23)7-8-21(23)24-20(22(26)27)10-12-28-2/h4,6,13,17-21,24-25H,3,5,7-12H2,1-2H3,(H,26,27)/t17-,18-,19+,20+,21?,23+/m1/s1 INCHIAUX=VNZIPGYJEBOLLL-UDJPBAESSA-N PUBMED=Estrone_A3_B1.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426983 SCANS=486 55.070839 4170.473145 56.050129 4124.796875 60.92849 4385.604492 62.597542 4488.381348 67.054916 8844.993164 81.070091 4957.5 85.858093 4595.98291 92.549522 15646.636719 92.555763 9498.973633 95.085869 21890.205078 104.052994 20360.201172 109.101463 22113.546875 131.085648 16660.236328 133.03183 49727.785156 133.064789 154261.1875 141.070099 12710.477539 144.056625 12322.374023 145.064835 37198.96875 147.080399 13281.772461 150.058289 62813.097656 159.080276 464546.25 160.083649 5145.922363 161.095825 8843.066406 169.076279 7940.407227 173.0961 16216.855469 181.811157 5545.458008 185.095993 6799.621582 199.111847 7544.26709 217.048141 4789.210938 255.174164 36518.210938 358.219818 10411.321289 386.472534 6156.776367 386.662079 5445.634766 404.224823 245439.015625 404.278778 11824.928711 406.106171 5062.227051 END IONS BEGIN IONS TITLE=CCMSLIB00017426984 PEPMASS=404.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C23H33NO3S/c1-23-11-9-17-16-6-4-15(25)13-14(16)3-5-18(17)19(23)7-8-21(23)24-20(22(26)27)10-12-28-2/h4,6,13,17-21,24-25H,3,5,7-12H2,1-2H3,(H,26,27)/t17-,18-,19+,20+,21?,23+/m1/s1 INCHIAUX=VNZIPGYJEBOLLL-UDJPBAESSA-N PUBMED=Estrone_A3_B1.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426984 SCANS=487 51.61544 4188.23877 57.251869 4010.677979 64.568077 4329.869629 67.054787 9994.287109 69.07058 5156.736328 75.932266 5565.107422 78.759567 4095.487061 81.07029 4584.301758 83.99649 5115.583984 90.037857 15278.90332 92.552559 21620.974609 95.08596 25472.087891 105.070122 7882.267578 107.049263 7570.05957 109.101418 30509.339844 117.070007 7337.702148 118.526001 5561.652832 131.085754 11239.495117 132.047852 8406.401367 133.064697 141478.46875 135.117111 7628.710938 141.069489 10595.629883 144.056656 16651.994141 145.064774 32078.613281 147.080002 10859.902344 150.058334 40798.96875 159.069687 6150.183594 159.0802 423964.90625 161.096024 6424.471191 166.83638 4689.354004 169.074997 6491.037109 173.095657 10843.451172 177.425339 5451.572754 245.689957 5839.442871 255.174011 33572.328125 335.100555 5967.890625 344.204468 11017.835938 395.797913 5028.329102 404.224945 263239.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426985 PEPMASS=386.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Estrone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H35NO3/c1-4-14(2)22(23(27)28)25-21-10-9-20-19-7-5-15-13-16(26)6-8-17(15)18(19)11-12-24(20,21)3/h6,8,13-14,18-22,25-26H,4-5,7,9-12H2,1-3H3,(H,27,28)/t14-,18+,19+,20-,21?,22-,24-/m0/s1 INCHIAUX=QKNLDZIWGWWMGN-WAIYWMHNSA-N PUBMED=Estrone_A3_B1.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426985 SCANS=488 55.313499 4348.907227 67.054817 8834.381836 67.615646 4807.388184 69.070587 9393.007812 73.131699 4057.348877 77.120522 4664.817383 81.070396 13408.560547 86.096916 57616.660156 92.445198 4511.062012 92.549393 13278.232422 93.956337 5712.20459 95.086029 30680.933594 105.069832 5774.327637 107.049309 13506.546875 109.101288 54690.421875 116.149384 4460.864746 131.048599 4953.528809 131.085464 24459.550781 132.101883 54499.332031 133.064728 252808.84375 133.07486 11150.305664 135.116318 9059.741211 141.070038 8888.604492 144.056839 20290.769531 145.064407 50745.507812 147.080078 22981.785156 149.133148 4962.128418 157.064438 9332.177734 159.080276 704216.125 161.096115 11585.791992 169.075821 10139.285156 173.096146 24980.931641 185.09552 6987.80957 199.111023 10488.291992 210.087173 4916.268066 211.366196 5329.228027 255.174347 55619.898438 262.484222 5356.618652 340.263123 36060.757812 363.833435 5403.053711 386.268219 422569.40625 386.320068 11215.163086 END IONS BEGIN IONS TITLE=CCMSLIB00017426986 PEPMASS=429.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Estrone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C24H36N4O3/c1-24-11-10-17-16-7-5-15(29)13-14(16)4-6-18(17)19(24)8-9-21(24)28-23(26)27-12-2-3-20(25)22(30)31/h5,7,13,17-21,29H,2-4,6,8-12,25H2,1H3,(H,30,31)(H3,26,27,28)/t17-,18-,19+,20?,21?,24+/m1/s1 INCHIAUX=DNAWWJRMXBZRRG-OCOLEAPFSA-N PUBMED=Estrone_A3_B1.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426986 SCANS=489 54.870289 4723.059082 55.201061 4143.371094 56.820301 4380.91748 60.056412 9074.524414 62.31184 3896.065918 62.503071 3873.785645 62.527061 3843.338623 62.595901 4599.891602 64.342812 3836.116455 64.441032 4556.074219 70.062813 4512.853027 70.065903 50502.5 72.081421 22471.560547 75.173363 4638.399902 80.928223 4573.380859 92.554558 11612.427734 95.085777 9123.175781 97.07634 10960.456055 109.101463 12481.967773 112.087227 31594.957031 114.102768 65637.734375 116.070877 41813.242188 130.097168 41801.15625 133.064957 39984.007812 145.064835 10703.02832 147.079773 6131.029297 150.669952 4815.852539 158.092224 66698.007812 159.0802 133990.609375 195.498337 4778.742188 204.750763 5766.392578 224.317245 5547.360352 255.172699 6260.099121 272.196075 5082.689941 284.093872 5867.760742 326.248047 28935.798828 369.254242 6265.800781 370.235962 78032.3125 411.276154 12119.973633 429.225586 7194.551758 429.285461 197902.484375 END IONS BEGIN IONS TITLE=CCMSLIB00017426987 PEPMASS=454.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=BMKHWXNBXUSABY-GGMZMQMXSA-N PUBMED=progesterone_b1.mzML:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426987 SCANS=490 67.053429 60727.570312 67.057297 31376.283203 68.348106 9361.652344 69.069252 30502.230469 79.053192 95894.882812 81.068748 435499.8125 81.07412 109064.578125 81.076988 16854.050781 82.07267 17096.884766 83.084351 53036.769531 85.869324 11744.484375 90.03627 27557.636719 90.203102 10531.389648 91.052933 99356.695312 92.031532 43413.539062 92.551201 67192.117188 93.068573 265461.9375 93.074989 46027.445312 94.072533 18589.173828 95.084213 478473.4375 95.090958 77479.46875 96.087959 26980.416016 97.099792 61548.917969 98.836983 10734.318359 100.020378 14369.352539 102.016853 15427.227539 105.068367 398488.34375 105.076157 48701.109375 106.07196 12281.802734 106.99926 10884.375977 107.083931 451243.84375 107.092003 51320.574219 108.087753 14663.43457 109.063667 17903.783203 109.099564 347259.96875 109.107773 45454.28125 110.103043 34955.011719 110.588707 10010.456055 111.115623 22062.861328 117.068207 94756.171875 119.083763 489395.59375 119.093048 44245.792969 120.027 18116.494141 121.099373 536887.0 121.108948 44074.097656 122.102859 29710.183594 122.25901 12183.964844 123.079498 18693.703125 123.115021 215191.34375 123.124802 21113.992188 124.11869 18625.613281 129.067993 41316.238281 129.07637 11429.391602 131.083633 336047.21875 131.094116 18538.820312 132.046417 26028.189453 133.030624 18402.433594 133.04985 15453.517578 133.099258 901740.6875 133.110291 58141.574219 133.115341 21240.40625 134.042419 25134.863281 134.102692 12097.435547 135.026489 20207.802734 135.114838 425193.65625 135.125946 35272.011719 136.038971 143296.09375 136.118729 24315.285156 137.094101 37884.726562 137.130569 73741.820312 143.085266 96688.5 144.092377 13533.595703 145.100998 461068.90625 147.116562 854390.125 147.127625 36038.613281 148.118927 12316.339844 149.096313 76237.0 149.132324 683910.25 149.143387 31129.863281 150.05838 87395.171875 150.13414 47754.175781 151.059433 46413.449219 151.111679 142187.40625 151.148407 72719.304688 152.053436 155495.46875 154.049545 513556.96875 157.100845 178792.0625 158.107849 25402.017578 159.116547 1033535.0625 159.128647 45654.578125 161.094986 13970.47168 161.132233 655395.25 162.134216 24964.724609 163.109985 26841.083984 163.147888 499356.875 164.150558 26895.548828 165.125626 24860.722656 165.163681 64311.96875 166.671402 11303.314453 171.116608 144481.8125 172.12291 13047.953125 173.132172 1030318.0625 175.147797 552573.5 176.149338 43969.511719 177.126678 23637.068359 177.164429 117096.820312 178.165909 13872.088867 179.177673 15488.417969 180.063828 49122.851562 181.06723 21072.201172 183.116104 23026.8125 185.132248 279619.0 186.138336 39191.945312 187.004562 11862.053711 187.147903 634346.8125 189.148499 13101.188477 189.163406 204934.21875 190.165802 31050.9375 191.17894 21694.628906 198.139542 12318.87793 199.147751 298736.0625 200.155716 142064.671875 201.163391 345634.65625 203.179413 298458.78125 204.182144 17088.640625 211.146606 13808.443359 213.163269 512027.59375 214.170319 34596.703125 215.159409 18051.884766 215.179092 305791.71875 217.159073 15199.418945 217.193344 48012.484375 219.173599 16524.994141 225.163086 12857.50293 227.178864 737768.4375 228.186066 16140.845703 229.19371 23724.4375 231.173111 19719.072266 241.195084 101296.28125 243.209793 27507.367188 254.202576 18082.767578 255.210114 81757.742188 257.225189 86027.09375 259.241272 23808.591797 273.255707 17650.238281 283.241364 4337367.5 283.306305 33592.578125 285.256927 133249.90625 286.261047 48129.347656 287.263672 63952.957031 301.251984 318165.15625 394.301331 13487.116211 454.321289 1561389.0 719.236328 14088.46875 910.803345 13006.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017426988 PEPMASS=454.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=BMKHWXNBXUSABY-GGMZMQMXSA-N PUBMED=progesterone_b1.mzML:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426988 SCANS=491 67.054993 162557.015625 68.63459 19173.099609 69.070374 42668.949219 70.809624 25955.300781 79.051117 25779.037109 79.054832 224628.65625 81.06546 28053.933594 81.070412 925093.4375 83.086014 87045.132812 83.632683 23173.398438 91.054573 245161.125 92.549622 93756.210938 92.556053 37549.21875 93.070267 557143.5 95.049637 30641.167969 95.085907 766360.6875 95.092133 25954.289062 97.101402 82254.28125 101.970123 19881.300781 105.070107 692996.5 107.078323 28147.207031 107.085709 709779.375 108.044571 84509.007812 109.064957 24745.90625 109.101349 699010.8125 111.116547 31290.976562 117.069939 206904.453125 119.085602 790597.3125 119.094322 25717.787109 121.101143 1064151.0 123.080841 29215.255859 123.116814 340397.53125 123.623718 22108.298828 129.069595 76259.953125 131.085373 531059.1875 133.100983 1370956.375 135.116623 691637.5 136.039032 413363.3125 137.095459 71618.382812 137.132309 152616.46875 143.085388 158616.5625 144.09317 63982.847656 145.100983 731222.625 145.109573 15037.009766 147.116562 1599884.125 149.096176 100028.710938 149.132187 1114967.375 151.111404 293209.09375 151.14798 70594.679688 152.033875 269772.28125 154.049561 1330991.0 157.100876 303709.84375 159.116501 1792639.625 160.124863 25753.714844 161.096161 30228.048828 161.132095 1225095.875 162.055176 22253.103516 163.111877 46394.601562 163.147766 923037.9375 165.127411 48951.617188 165.163437 82103.421875 171.116501 208710.515625 173.132126 1740794.5 175.147705 764441.5 177.127319 76367.960938 177.163498 213008.546875 179.142044 33939.792969 180.065155 127538.078125 181.068878 62378.59375 183.115265 22838.121094 185.116165 23143.523438 185.132156 394700.96875 187.147797 1088442.0 189.163406 358628.0625 191.142105 24300.041016 191.179657 31869.517578 198.139862 32006.785156 199.147797 432399.96875 200.155945 178052.703125 201.163437 672037.125 203.179047 450145.21875 205.158386 28596.150391 207.693451 22829.369141 213.163315 964414.75 213.183838 43314.214844 214.170258 51886.929688 215.178894 296649.28125 217.194366 94661.054688 219.174088 28606.253906 227.156555 30395.941406 227.178879 737943.8125 228.186935 27028.566406 231.174072 36694.949219 231.209396 21675.310547 239.178009 34096.9375 241.193497 123440.632812 243.209015 63352.105469 254.20224 61937.878906 255.210052 157581.53125 257.225891 157411.078125 259.241821 33752.828125 268.218689 33219.898438 273.258087 30465.044922 281.92868 22508.673828 283.241272 6814086.5 285.257568 124546.3125 301.251984 528393.375 354.387939 24770.486328 444.528381 23915.123047 454.293304 2018156.125 634.761719 25651.470703 END IONS BEGIN IONS TITLE=CCMSLIB00017426989 PEPMASS=454.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(30)21-7-8-22-20-6-5-18-15-19(29-24-14-17(26(32)33)4-9-25(24)31)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,18-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t18?,19?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=BMKHWXNBXUSABY-GGMZMQMXSA-N PUBMED=progesterone_b1.mzML:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426989 SCANS=492 66.654663 13344.761719 67.055038 49427.109375 68.639236 14313.901367 69.070663 35342.53125 79.05481 94100.765625 81.070427 423180.375 83.086037 34070.742188 91.05471 133815.328125 92.551872 71308.117188 93.070297 280852.84375 95.085892 355819.0 97.101624 40307.945312 105.070152 360540.1875 105.077019 28228.039062 107.085777 335858.78125 108.044548 21585.785156 109.101357 309361.90625 111.117416 21135.335938 113.367249 16567.478516 117.069817 92605.5625 119.085564 384878.90625 121.093849 9870.113281 121.101189 497600.375 123.079964 16405.296875 123.116837 144476.6875 126.246071 13931.107422 129.070389 45947.210938 131.085342 294980.90625 131.095047 22700.503906 133.100967 751155.5 133.111038 30563.658203 135.116562 301982.28125 136.038925 192051.734375 137.096008 35304.253906 137.132324 65481.195312 143.085327 99616.046875 144.093323 31548.931641 145.10083 371072.5625 145.11145 29280.892578 147.116486 781983.1875 147.128357 24884.349609 149.09642 56095.261719 149.132233 506898.3125 151.111511 138085.5625 151.148483 32975.964844 152.034302 30347.529297 154.049561 491246.4375 157.101181 135282.171875 159.102997 31375.501953 159.116547 876286.125 161.094116 19092.701172 161.118607 25217.980469 161.132141 606001.6875 162.054993 38019.339844 163.058472 19648.380859 163.11171 29762.621094 163.147812 466102.1875 163.161636 24989.820312 165.127502 19992.439453 165.163712 66560.359375 171.11644 97649.195312 173.132202 774160.125 175.147858 338529.78125 177.128662 22832.478516 177.163361 77862.789062 180.064896 116199.742188 181.068893 57702.238281 185.131866 205197.640625 186.140381 27330.097656 187.147736 492977.40625 189.162994 158850.40625 191.142532 20703.855469 191.179352 17759.341797 199.147644 214772.390625 200.155136 79441.617188 201.163208 229583.796875 203.178986 190977.34375 211.147141 19983.304688 212.049072 17879.701172 213.163239 489761.5625 214.170074 22357.095703 215.178772 136650.984375 217.194748 47248.800781 227.178894 373679.34375 231.176727 17757.498047 235.776703 16034.479492 241.192657 75929.726562 243.210312 23032.802734 254.200851 19384.333984 255.209198 84695.445312 257.225342 63362.101562 259.241882 17467.716797 283.241272 3469106.5 285.257507 57714.585938 301.251648 246708.125 344.050598 18642.414062 376.108978 17565.816406 454.292206 740089.3125 718.085571 19287.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017426990 PEPMASS=433.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H40N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-15,17-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,17-,18+,19-,20-,21?,24-,25+/m0/s1 INCHIAUX=ODEBQLKQCRNWMN-CYEJEZAISA-N PUBMED=progesterone_b1.mzML:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426990 SCANS=493 63.034889 4693.397461 68.403053 4732.530273 71.002983 4851.584961 71.627007 5112.367188 74.024246 10579.288086 79.054733 12138.107422 81.07045 73636.09375 85.594017 4774.690918 87.055817 43344.683594 88.03981 5941.892578 91.054573 17233.556641 92.54982 17010.904297 93.070229 37136.140625 95.085823 55842.167969 102.055107 12558.774414 105.070053 59944.941406 107.08564 42468.65625 109.101181 41851.199219 116.03389 15300.928711 117.070007 6060.312012 119.085617 50257.230469 121.10128 50460.644531 123.116631 18799.583984 131.085556 40811.820312 133.060577 397152.34375 133.101013 101261.679688 135.11676 30893.623047 143.084641 12312.975586 144.092743 6414.112793 145.101089 47609.980469 147.116577 102177.984375 147.127228 3446.765137 148.075974 18104.939453 149.132355 74065.351562 157.100998 21180.261719 158.954224 5769.371094 159.075882 9304.972656 159.116653 112219.445312 161.132263 78630.671875 162.054413 10417.493164 163.148026 38597.585938 165.164642 5747.576172 171.08017 22371.541016 171.11644 16015.487305 173.132202 98947.976562 175.147827 44875.675781 177.163864 10477.297852 185.132111 21392.611328 187.147598 58903.132812 189.16362 19675.939453 199.147858 33381.949219 200.156067 11845.327148 201.163727 30288.603516 203.179474 18876.546875 204.064865 13535.416016 213.163315 54918.652344 215.179016 22017.382812 227.178665 47320.046875 241.194473 8417.5625 255.20993 8017.039062 283.208588 7887.295898 283.241333 384369.34375 301.25415 7049.565918 374.266205 8221.453125 433.211578 10105.015625 433.304871 633763.5 673.558838 6474.849121 719.216003 8535.97168 END IONS BEGIN IONS TITLE=CCMSLIB00017426991 PEPMASS=455.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H40N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-15,17-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,17-,18+,19-,20-,21?,24-,25+/m0/s1 INCHIAUX=ODEBQLKQCRNWMN-CYEJEZAISA-N PUBMED=progesterone_b1.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426991 SCANS=494 92.550987 31603.066406 109.793327 5364.162598 112.949577 5012.266602 116.539917 5752.539062 120.988968 6124.635254 121.075897 5634.28125 122.300926 5404.256836 130.761658 5133.449219 138.005386 11535.071289 138.015884 177255.625 147.116043 9102.757812 155.042297 107716.304688 159.116714 9033.712891 352.259735 133119.1875 370.272369 15689.899414 396.249725 288924.5625 396.302185 10947.830078 411.295776 15430.900391 420.250702 10948.332031 437.278229 6842.944336 454.085052 5551.566406 455.286438 947436.375 719.179565 6882.910645 759.591919 6207.193359 879.397461 6204.862305 END IONS BEGIN IONS TITLE=CCMSLIB00017426992 PEPMASS=466.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO3/c1-19(32)24-11-12-25-23-10-9-21-18-22(13-15-29(21,2)26(23)14-16-30(24,25)3)31-27(28(33)34)17-20-7-5-4-6-8-20/h4-8,21-27,31H,9-18H2,1-3H3,(H,33,34)/t21?,22?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=GXZOOAHBVRMESP-YAFKUUJSSA-N PUBMED=progesterone_b1.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426992 SCANS=495 51.814201 6309.757324 56.815441 5045.864746 67.054741 11404.203125 79.054802 11796.242188 81.070358 57708.65625 89.730087 5397.091797 91.054451 18928.667969 92.553017 27064.154297 93.070389 34505.820312 95.086113 37136.820312 105.070129 60590.550781 107.085907 39399.523438 109.101372 42115.621094 109.950699 5312.961426 111.71701 5207.740723 117.069733 15684.992188 119.085579 49460.414062 120.080841 119650.828125 121.101341 47322.457031 123.116737 11373.345703 131.085236 40148.308594 133.101028 60695.550781 135.116455 29742.945312 143.085678 12107.525391 144.092484 8433.520508 145.101105 50795.375 147.116623 65092.175781 149.132538 34383.878906 151.111938 7575.063965 152.27066 6582.866699 157.100922 20225.9375 159.116592 72029.992188 160.81041 5211.85791 161.132156 45213.453125 163.147522 29692.330078 166.049438 24242.613281 166.085846 131512.1875 171.116364 15054.420898 173.132126 71747.125 175.147781 31494.167969 177.162445 8612.080078 185.132065 20043.949219 187.148346 34743.050781 189.16391 12082.077148 199.147842 23561.6875 200.156036 8730.736328 201.16333 20191.308594 203.179169 17330.917969 213.16304 37216.960938 215.178711 24586.986328 217.194763 9153.989258 217.850388 5259.90332 227.178238 28325.757812 241.194595 6436.616699 255.210144 6351.370117 259.049561 5865.112305 283.241241 192016.171875 284.192596 11205.670898 301.253174 6849.840332 448.283569 13950.838867 466.336792 104740.335938 END IONS BEGIN IONS TITLE=CCMSLIB00017426993 PEPMASS=466.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO3/c1-19(32)24-11-12-25-23-10-9-21-18-22(13-15-29(21,2)26(23)14-16-30(24,25)3)31-27(28(33)34)17-20-7-5-4-6-8-20/h4-8,21-27,31H,9-18H2,1-3H3,(H,33,34)/t21?,22?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=GXZOOAHBVRMESP-YAFKUUJSSA-N PUBMED=progesterone_b1.mzML:scan:2101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426993 SCANS=496 51.814461 37385.203125 55.054909 32405.628906 58.564919 10290.912109 61.743801 9730.691406 67.054802 40936.507812 67.512466 10402.457031 69.070473 37135.691406 70.034714 11571.291992 79.054764 75030.664062 81.070427 316680.34375 81.075371 14803.907227 83.086014 32641.597656 91.054611 102337.359375 92.548607 53342.300781 92.555183 35360.6875 93.070236 188870.546875 95.085899 230131.984375 97.101357 32678.068359 98.028297 10696.294922 103.054413 22038.697266 105.070099 261654.78125 105.3974 14486.214844 105.533127 11669.264648 107.08567 258804.359375 109.101433 174394.125 117.069771 67033.5625 119.085579 305793.0 120.080841 711302.375 120.087967 14084.116211 121.101143 245610.5625 122.682648 11720.128906 123.116592 89473.3125 125.671272 12061.716797 129.069672 24840.888672 131.048996 29053.136719 131.085403 214211.15625 133.101028 422397.53125 135.116684 184473.765625 135.126251 19892.943359 137.096054 18152.914062 137.132675 34763.355469 143.085464 64077.683594 145.100922 268028.875 145.111633 22040.013672 147.116501 490545.4375 149.059433 36774.605469 149.0961 49268.175781 149.132339 234601.078125 151.111511 47732.585938 151.147659 31309.087891 153.202133 14706.099609 155.266235 11222.776367 157.100952 126587.164062 158.108444 15878.155273 159.10321 20906.226562 159.116547 539343.0 161.132065 277813.125 162.800537 12552.679688 163.111923 21143.958984 163.147675 220458.109375 165.163788 24581.570312 165.472412 11736.802734 166.071426 28101.464844 166.0746 16958.714844 166.085938 978774.5625 166.100372 24697.126953 171.116623 81555.695312 173.132095 466292.625 175.147873 194321.375 177.128647 14535.458984 177.163467 42796.785156 184.696075 12925.476562 185.132462 143507.25 185.148468 16941.640625 186.140091 29067.287109 187.147873 305840.65625 189.163361 72855.9375 191.179001 21416.832031 197.132294 14637.580078 199.14772 140488.46875 199.165176 16904.412109 200.155136 69298.414062 201.16333 148300.890625 203.178986 103750.609375 213.163025 248715.046875 214.16983 19428.003906 215.178497 119432.25 227.17894 363365.4375 228.186844 15916.563477 241.195023 49408.765625 243.20993 13954.311523 255.209381 28287.8125 257.226349 21398.873047 283.216583 21514.041016 283.241302 1376292.75 301.251007 76865.632812 466.32962 879009.75 END IONS BEGIN IONS TITLE=CCMSLIB00017426994 PEPMASS=376.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=HVBBVUNGJBQPNI-KLPYKARLSA-N PUBMED=progesterone_b1.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426994 SCANS=497 50.200661 9044.801758 54.906818 9227.992188 55.055 16285.219727 67.054764 32060.294922 69.07061 15818.041016 73.677658 10142.391602 76.039757 41545.1875 79.054909 57634.320312 81.07045 184940.546875 91.054703 63318.699219 92.550232 50881.679688 93.070267 115977.304688 95.085861 153979.859375 97.101334 27603.103516 105.070107 194556.1875 107.085777 161730.46875 107.692162 9842.608398 109.101311 144632.8125 117.069778 38362.675781 119.085617 164607.28125 121.10112 223387.3125 121.666779 10967.625977 123.116989 67709.765625 129.070251 12345.737305 131.085342 137034.421875 132.460587 11690.011719 133.091263 19349.144531 133.101013 339447.4375 133.111038 16900.042969 135.116455 105687.351562 136.038803 42715.875 137.0952 12936.075195 137.132019 31244.208984 139.389999 9300.393555 143.085266 41401.121094 144.093323 19129.833984 145.100906 168162.640625 147.10759 5828.662109 147.11647 345282.84375 149.096405 16043.599609 149.132309 195635.390625 149.144012 11392.110352 151.111038 52662.808594 154.04953 11441.145508 157.101181 67197.960938 159.116501 398031.5 161.132141 247856.46875 163.147552 170442.5 165.163727 23526.933594 171.11647 54814.117188 171.898514 11374.771484 173.132065 356487.4375 175.147842 128622.671875 177.163162 23184.228516 185.132263 96147.390625 186.140152 20665.757812 187.147583 225085.703125 189.163651 52068.933594 191.181503 11737.820312 199.147507 99062.679688 200.155426 66079.6875 201.163452 116127.0 203.17868 96502.523438 213.163116 200419.609375 215.178665 58982.671875 227.178894 146975.640625 241.194687 43961.117188 255.210373 22244.378906 257.223389 17542.865234 272.08783 10896.349609 283.241272 1253140.75 301.251678 81357.359375 351.011261 11667.975586 376.283386 415358.03125 377.663025 11310.735352 392.884308 12782.870117 399.844452 11639.317383 END IONS BEGIN IONS TITLE=CCMSLIB00017426995 PEPMASS=376.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=HVBBVUNGJBQPNI-KLPYKARLSA-N PUBMED=progesterone_b1.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426995 SCANS=498 50.07505 3992.563965 57.00679 3644.904297 62.42049 4109.378906 76.03997 5275.119629 78.13343 3768.696777 79.054932 6951.285156 81.070488 37452.59375 83.08609 5521.774414 91.054733 8978.827148 92.548401 16315.479492 92.554871 18123.970703 93.070282 20614.814453 95.085602 24425.472656 97.100853 5584.640625 101.07888 4592.829102 105.069847 36629.808594 107.085663 25427.298828 109.101433 19819.279297 117.069702 10531.802734 119.085609 28407.160156 121.101044 23868.263672 123.116821 9735.011719 131.085373 23050.25 133.100937 43712.492188 135.116486 19734.271484 140.594818 4606.148926 143.084412 7607.318848 145.10112 24768.912109 147.116745 42198.242188 147.833847 4632.786621 149.132202 30265.65625 157.100784 11570.022461 159.116684 50201.136719 161.132111 21292.396484 163.147461 21630.148438 173.132141 41404.738281 175.147949 20879.847656 180.975143 5105.155273 185.132156 18267.894531 187.147583 29759.617188 199.147598 16103.71875 200.15625 8679.394531 201.163239 15377.615234 203.180283 10732.204102 208.854172 5054.914062 213.16272 23172.019531 215.178894 27296.623047 217.193985 6696.474609 227.178619 32776.84375 283.241302 176086.84375 301.253204 8042.962402 376.284851 43462.964844 END IONS BEGIN IONS TITLE=CCMSLIB00017426996 PEPMASS=376.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-15,17-20,24H,4-13H2,1-3H3,(H,26,27)/t14?,15?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=HVBBVUNGJBQPNI-KLPYKARLSA-N PUBMED=progesterone_b1.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426996 SCANS=499 52.766369 4075.405273 60.28923 4667.255859 62.06065 17147.392578 67.054787 7090.275391 69.070473 5032.932129 76.039963 7045.688965 79.054611 8727.916992 81.070389 37077.296875 83.085907 11780.37793 85.362808 4533.045898 91.05455 13791.789062 92.551163 20883.380859 93.070343 17268.107422 95.085777 39520.050781 105.070183 34784.582031 107.085693 33110.707031 109.101303 32580.037109 117.069794 11988.723633 119.08564 38081.699219 121.101318 44259.730469 123.116852 20267.417969 131.085403 22394.503906 132.986145 4542.780762 133.101166 61215.835938 135.116547 32730.798828 136.039062 12792.617188 137.13179 9573.233398 143.084793 7598.994141 145.101074 31267.591797 147.116562 82362.570312 149.13208 21751.054688 151.111313 7754.635254 157.101212 13506.172852 159.116562 70798.367188 161.132126 40904.128906 163.148193 22883.205078 171.11676 10384.574219 173.132278 61298.554688 175.110809 6440.147461 175.14772 23804.910156 177.127182 6394.213867 177.16362 10889.37207 185.132111 23235.28125 187.147995 48617.425781 189.164001 11880.805664 199.147949 27137.847656 200.156555 13600.112305 201.16275 20635.476562 203.179596 8255.770508 204.330414 4908.573242 213.163086 51486.648438 215.179977 23399.689453 227.17865 28422.705078 239.179413 5453.733398 241.193634 11904.850586 255.209808 7866.922363 283.209381 6183.975586 283.241089 145569.484375 297.257782 39466.859375 304.318481 5481.266113 316.951843 5832.168457 349.90564 5174.002441 376.28421 58112.007812 376.320465 1264838.0 459.41864 5375.092773 END IONS BEGIN IONS TITLE=CCMSLIB00017426997 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=UCOPAICPCGLXNO-RGYZGTKTSA-N PUBMED=progesterone_b1.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426997 SCANS=500 66.911987 4212.552246 67.054832 13315.02832 69.070541 12304.967773 74.024193 18749.078125 79.054604 21277.697266 79.280457 4953.789062 81.070457 78880.125 83.085983 8600.827148 87.055809 78841.625 88.039673 10709.00293 91.054703 22055.753906 92.55024 32180.572266 93.070358 39315.828125 95.085953 68246.085938 97.101578 13998.691406 103.577339 6153.564453 105.070129 112936.296875 107.085747 75582.179688 109.101433 89092.945312 116.034393 17154.453125 117.070168 28872.291016 119.085579 69962.203125 121.101227 56086.882812 123.080002 5915.712402 123.117142 36119.488281 129.069489 5916.055664 130.100037 5247.787109 131.085358 78644.445312 133.060608 550882.1875 133.100998 150540.5625 135.116806 63854.25 137.095764 8676.481445 137.132217 14848.073242 143.085205 24294.28125 144.09314 7002.578613 145.100906 89706.195312 147.10672 4028.892822 147.116486 161263.671875 149.023849 10213.174805 149.132095 112716.429688 151.111053 7531.320801 157.100632 35806.425781 159.116577 141721.6875 161.13208 126467.539062 163.147583 37613.542969 165.163605 17463.0625 171.116837 24420.679688 173.13208 147034.5625 175.148148 60593.042969 177.163544 12360.802734 179.178635 8537.152344 185.131851 27112.998047 187.147919 90814.210938 189.163437 26111.824219 199.148056 45372.222656 200.15593 25815.652344 201.163055 60320.566406 203.178757 16259.426758 213.163162 122015.992188 215.179138 44848.996094 217.194382 11706.924805 227.178818 86169.5 241.194473 11348.645508 250.831879 6092.587891 254.20163 7144.508789 255.209503 13819.15332 257.225555 60774.117188 283.209106 13899.878906 283.241333 573547.9375 283.27417 13219.176758 283.460907 5999.439941 315.266998 27697.998047 447.320435 705836.6875 473.049805 6754.780273 667.961731 7412.609863 719.217651 11337.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017426998 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=UCOPAICPCGLXNO-RGYZGTKTSA-N PUBMED=progesterone_b1.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426998 SCANS=501 67.05481 7968.147461 69.070633 5684.695312 73.42469 4464.264648 79.05455 7688.668457 81.070473 68679.523438 84.044769 27910.671875 84.081284 68901.429688 91.054428 11174.624023 92.550659 27834.496094 93.070412 26556.816406 95.085938 42904.921875 97.10173 11063.066406 101.071007 6745.333496 105.069939 36361.628906 107.085701 36082.558594 109.101471 33289.691406 117.069763 7485.45752 119.085579 39651.03125 121.100952 37932.851562 123.116737 15301.349609 130.049759 156435.0625 130.086227 102507.0 131.085678 27263.722656 133.100983 61314.175781 133.177002 5687.290527 135.116531 32804.609375 137.095978 5522.751953 140.0914 5532.830566 145.101273 38791.230469 147.064896 10591.838867 147.076263 169832.796875 147.114212 93096.445312 149.023163 10221.712891 149.132431 50541.914062 151.111374 10554.435547 157.100632 14105.836914 159.116547 79237.476562 161.132217 57472.191406 162.172211 6021.536621 163.146942 25750.054688 171.116653 10532.356445 173.132446 66796.546875 175.147568 27163.216797 185.132141 15359.255859 187.147797 56668.253906 189.16333 14444.711914 199.147659 15926.013672 200.15596 7912.69873 201.16301 40211.875 203.179718 9886.722656 213.163528 36398.132812 215.16124 6116.79834 215.179352 18576.386719 217.193954 9196.494141 227.177795 44248.347656 255.208466 6013.220215 283.209137 7920.464355 283.241333 284889.15625 283.273499 6347.82373 301.252594 28071.972656 429.347626 15272.095703 430.330017 19164.607422 447.316223 282570.375 447.35965 291905.125 539.802124 6502.470215 692.392212 6498.182129 760.809204 7231.959961 873.950745 6242.678711 END IONS BEGIN IONS TITLE=CCMSLIB00017426999 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(29)19-6-7-20-18-5-4-16-14-17(28-22(24(31)32)8-9-23(27)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t16?,17?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=UCOPAICPCGLXNO-RGYZGTKTSA-N PUBMED=progesterone_b1.mzML:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017426999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017426999 SCANS=502 53.00597 3849.67749 63.19035 4445.543945 67.054863 8423.917969 71.253822 4573.097656 74.024231 9853.416992 79.054657 11857.25 81.070457 55109.367188 82.521919 5315.237305 87.055908 32088.726562 91.054703 18739.181641 92.549896 23867.828125 93.070351 31885.619141 95.085762 36800.800781 102.037262 15368.302734 103.040741 6679.505859 105.070129 66532.679688 106.5233 5710.464844 107.085831 43903.113281 109.10128 37776.460938 116.034363 11958.487305 117.069801 13818.756836 119.085327 40645.15625 121.101227 32343.136719 123.116852 9341.985352 131.085236 43313.757812 132.269089 4946.709473 133.060638 231716.046875 133.100952 71828.398438 135.116608 21837.769531 143.085281 16722.949219 145.100952 49699.507812 147.116486 62087.472656 149.023254 9647.143555 149.075684 4893.5 149.132507 49602.53125 157.100937 22274.535156 159.116501 67985.71875 161.132065 56715.824219 163.148071 8945.120117 171.116089 13799.051758 173.132095 62779.070312 175.147232 25965.347656 177.162842 6334.212402 185.132141 24116.066406 187.147507 45118.621094 189.16301 11068.891602 199.148041 26767.501953 200.155411 12003.821289 201.163879 33314.242188 203.178955 6791.254883 213.163589 45976.546875 215.178406 37697.339844 227.178802 72399.359375 241.194199 5349.583496 245.988968 4963.519043 257.226379 21125.792969 283.194519 6411.408691 283.241241 216552.59375 315.268066 12239.019531 339.227325 5806.990234 364.857086 5938.585938 417.261658 7751.940918 447.264648 8179.724609 447.321381 124216.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427000 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=IRCWODKULQVEHE-XSLALBCASA-N PUBMED=progesterone_b1.mzML:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427000 SCANS=503 79.054817 7070.591797 81.070198 23406.671875 91.05452 9105.433594 92.547798 10739.083984 92.554222 17053.902344 93.069908 8485.165039 95.085777 24625.550781 105.07003 21728.75 107.085403 22434.550781 109.101227 16555.371094 119.085503 14423.553711 120.080872 62710.320312 121.101044 22209.390625 123.116249 12642.134766 131.085663 9417.298828 133.100876 22513.886719 133.804764 4910.954102 135.116608 23723.408203 138.659042 4881.947266 145.100937 23359.109375 147.116364 25569.363281 149.132034 18937.892578 150.054703 12667.287109 157.803909 5792.310059 159.116333 24473.236328 161.132111 20622.546875 161.353363 5149.250977 163.147507 13971.057617 168.065186 22545.59375 172.124268 6324.099121 173.13266 11630.941406 175.147461 21155.458984 177.163635 12053.027344 180.064972 10492.758789 180.101486 59435.40625 185.132812 6822.04248 187.147308 13969.737305 189.163467 15817.450195 203.179565 12293.49707 213.162964 11668.844727 227.177719 5931.49707 285.256409 12905.671875 297.256317 17647.292969 345.149597 5784.079102 376.016235 6526.260254 396.873047 5750.411621 464.2771 14990.693359 482.320282 159231.625 482.364197 142847.359375 END IONS BEGIN IONS TITLE=CCMSLIB00017427001 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=IRCWODKULQVEHE-XSLALBCASA-N PUBMED=progesterone_b1.mzML:scan:3381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427001 SCANS=504 53.591599 102077.328125 55.054958 25262.492188 57.07066 17388.054688 61.479469 11205.398438 62.323849 10510.982422 63.200779 11898.678711 63.6712 13033.494141 64.807243 10924.425781 67.054817 53780.257812 69.070427 52405.597656 76.901657 12512.564453 79.054802 83650.570312 81.070419 241697.609375 83.085983 55594.34375 91.054497 124277.75 92.55101 58302.734375 93.070251 156408.171875 95.080383 19928.648438 95.08593 260125.0 97.101486 28279.681641 101.659782 12956.426758 105.070084 337503.4375 107.078346 12195.298828 107.085732 313688.96875 109.064911 20322.257812 109.101379 176022.375 111.080093 15211.204102 111.116966 25936.330078 117.070061 119599.265625 118.416107 11875.245117 119.085587 252024.890625 121.101173 143613.09375 123.080589 19702.96875 123.11676 207737.046875 129.069962 55127.941406 131.085388 338638.71875 133.100922 418328.25 133.110992 21933.541016 135.116653 172744.46875 135.881622 13250.397461 136.039001 154825.90625 137.096024 70998.695312 137.132263 58468.589844 143.085327 121144.789062 144.092743 22049.693359 145.100876 296312.34375 147.116531 572068.75 149.132217 76086.9375 151.111465 38526.945312 151.147812 21721.910156 154.049713 242110.46875 155.755753 12261.168945 157.100861 184030.109375 158.108322 14559.979492 158.262939 12193.236328 159.103378 18442.302734 159.116486 429399.875 159.128937 25484.560547 161.132172 325206.3125 163.147446 89714.351562 165.163437 12424.46875 166.050171 35255.238281 167.053207 28627.001953 171.11644 108511.875 172.124039 20512.167969 173.132278 277587.0625 175.147308 88076.703125 175.17189 13732.882812 177.163223 54890.628906 182.016693 13502.099609 185.131882 123453.945312 187.147537 292279.28125 189.16333 83269.28125 191.17955 21427.699219 191.40947 13441.737305 199.147598 185278.296875 200.155136 78815.65625 200.613098 13847.240234 201.163284 167940.3125 203.179855 36270.910156 213.163269 331601.15625 214.172394 17443.802734 215.17897 206838.65625 217.193848 29675.958984 227.178848 218071.0 229.19519 36851.394531 241.194458 84587.070312 249.802444 13693.123047 254.202042 24882.435547 255.210281 58900.972656 269.226044 27663.486328 271.24173 163063.234375 297.256927 887850.25 329.28479 19559.447266 345.179504 13054.589844 450.297577 100192.828125 464.312439 22508.875 482.325256 2000204.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427002 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=IRCWODKULQVEHE-XSLALBCASA-N PUBMED=progesterone_b1.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427002 SCANS=505 53.591461 4787.28418 63.396839 5000.175781 64.25502 4728.027832 66.604202 5163.20752 67.054787 5876.259766 76.38504 4400.933105 81.070473 33383.007812 91.054489 12245.050781 92.548119 13636.966797 92.554459 18602.3125 93.070129 16940.833984 95.086121 29619.345703 105.070061 30653.025391 107.085907 27141.277344 109.101311 21380.730469 117.070099 11435.962891 119.049133 12688.289062 119.085632 35337.148438 121.101593 27501.177734 123.043991 12037.323242 123.116707 9058.842773 131.085373 16986.800781 133.1008 48953.117188 135.11673 12270.926758 136.075699 38956.214844 143.085602 8291.015625 145.101074 31880.527344 147.044189 9641.883789 147.116486 57954.949219 149.131882 25598.097656 157.101074 8661.378906 159.116699 61074.175781 161.132141 42658.324219 163.148117 27746.470703 165.054138 42159.164062 171.11673 13483.582031 173.132004 57262.773438 175.147415 28068.962891 182.080933 94110.375 185.132202 14185.22168 187.147537 29834.648438 189.1633 7781.290527 199.147644 16145.081055 200.156387 8122.29834 201.162476 9181.292969 202.980087 5381.483887 203.179138 8161.018555 213.163147 37239.015625 215.179428 5181.07666 227.178421 16809.996094 241.196014 7714.543945 283.24118 135667.9375 482.325684 94257.460938 END IONS BEGIN IONS TITLE=CCMSLIB00017427003 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,23-27,31-32H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=IRCWODKULQVEHE-XSLALBCASA-N PUBMED=progesterone_b1.mzML:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427003 SCANS=506 51.590672 13346.492188 54.943779 3761.938721 55.20665 4075.746826 58.358768 5330.910156 58.482479 5199.439453 81.070503 38654.117188 84.235733 5286.102539 88.021988 14442.830078 91.05442 8593.352539 92.548714 14744.921875 92.55497 14858.179688 93.07016 12110.546875 95.085777 15420.290039 102.037453 50342.714844 102.054832 13176.543945 105.070137 13753.086914 107.085503 20048.453125 109.101471 13013.185547 119.085747 13642.576172 121.101067 13028.966797 130.03215 8901.048828 133.101105 11198.232422 134.062958 7470.064941 135.116333 12512.735352 136.075943 4894.351562 144.047379 8344.016602 145.100861 11239.330078 147.116669 19899.238281 148.042572 61647.28125 149.132599 16392.966797 150.057465 8782.367188 159.116486 11925.085938 159.541428 4947.800781 161.131897 31969.013672 162.058121 76644.375 163.148331 9605.570312 165.054886 5214.84375 173.131577 9032.414062 175.148087 10844.472656 182.080887 9915.332031 187.147644 9402.152344 188.069687 6863.474609 188.157974 6219.194336 189.163376 10685.467773 190.090103 7399.02832 199.149078 4988.284668 201.162537 6323.183105 203.179092 6273.962402 215.180222 5734.156738 283.240997 45075.824219 297.259369 7960.962891 309.829193 6398.541504 325.845062 5598.44873 441.315582 43454.117188 464.322205 215190.6875 464.41748 6756.507812 482.284241 10952.416016 END IONS BEGIN IONS TITLE=CCMSLIB00017427004 PEPMASS=416.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H41NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23H,4-15H2,1-3H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=JQHRDIHRGANVGO-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427004 SCANS=507 65.329323 6100.385742 67.055054 34076.003906 69.070297 8388.244141 70.065788 153262.71875 79.054764 47301.886719 79.350792 6806.869141 81.070427 795599.5625 81.075493 16572.509766 83.085907 11495.616211 87.316017 7594.112305 91.054893 18324.939453 92.553307 45323.46875 93.065086 9145.539062 93.07029 89003.226562 95.080338 11185.388672 95.085892 136674.171875 97.101219 23328.470703 105.07019 97091.554688 106.668167 6622.081543 107.079269 8837.467773 107.085823 127928.40625 109.101479 108780.0 116.070686 903056.875 116.078133 16829.070312 117.069641 13876.879883 119.085411 75306.351562 121.093239 8967.063477 121.101173 111422.460938 123.117104 49998.25 131.085312 55501.972656 133.100967 104083.804688 135.116577 127943.46875 137.132263 11993.220703 143.085419 9805.03418 145.101089 116079.828125 146.864838 7725.938965 147.105637 9756.992188 147.116638 158822.296875 149.132172 139983.3125 150.832809 7648.314941 151.1474 8356.692383 157.100586 17218.300781 159.116531 120369.421875 161.132248 157051.640625 163.147736 52830.226562 165.12735 15468.351562 171.115494 19611.298828 173.13205 157709.375 175.147751 152721.03125 177.16214 8591.734375 179.051483 8146.330078 185.131729 28571.128906 187.147858 224271.65625 189.163284 113806.414062 191.142532 18572.591797 199.147354 38423.535156 201.163193 136438.1875 203.178909 31713.304688 213.163132 71618.398438 215.179001 64478.359375 217.19429 39445.925781 227.178543 106286.054688 241.193832 33889.085938 243.210648 8891.352539 245.711884 7596.305664 255.210007 20098.759766 257.225403 59943.789062 283.241272 1939530.125 301.218506 16279.072266 301.25177 251810.53125 338.148651 7319.865234 345.003387 7349.898926 416.314667 1141694.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427005 PEPMASS=416.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H41NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23H,4-15H2,1-3H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=JQHRDIHRGANVGO-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427005 SCANS=508 58.651291 5699.061035 58.91563 6017.762207 67.054802 25580.816406 69.070396 12150.921875 69.865501 5509.991699 70.065857 38662.828125 79.054718 34730.253906 80.186684 6012.711914 81.065498 10457.076172 81.070412 337021.4375 81.074463 5341.828613 81.075333 7136.79248 83.086113 18568.119141 86.096893 86239.546875 90.205917 7512.298828 91.054588 19821.679688 92.548058 15221.069336 92.554382 24360.933594 93.070236 68182.234375 94.909576 6547.729004 95.079742 6995.990234 95.085899 170785.25 97.101357 20109.357422 105.070236 68647.007812 107.085716 126443.320312 108.370667 6566.342773 109.101341 146296.765625 111.116928 8112.12793 113.095886 6152.855957 116.070717 258324.25 119.08548 56666.039062 121.101227 117707.085938 123.116798 73516.648438 131.085266 25401.173828 132.093536 4483.059082 132.101669 206915.421875 133.100937 84006.460938 135.106064 9967.696289 135.116623 200559.21875 135.127228 8036.007812 137.131943 18725.292969 145.10083 32733.859375 147.116577 162634.59375 147.128296 7800.673828 149.132278 109903.015625 151.147568 31479.380859 159.116623 54838.089844 161.132111 158999.390625 163.147842 79868.625 165.163605 14423.6875 171.116684 7455.088867 173.132202 53107.332031 175.147781 155258.71875 177.163376 40930.570312 185.131592 14253.237305 187.148193 60021.050781 189.163422 104150.5 191.179214 41714.203125 199.147644 14426.033203 201.163376 73588.570312 203.179169 103069.617188 213.163696 24926.111328 215.179062 65898.554688 217.194733 43639.25 227.177963 32611.808594 229.193314 34776.640625 241.193573 10152.77832 255.210419 8863.654297 255.281784 6707.441406 257.225098 18100.955078 283.20929 15473.06543 283.241333 476837.90625 283.273254 12016.9375 285.256866 259467.59375 301.251404 92183.890625 398.341309 17127.185547 416.240021 6465.279297 416.308746 202613.296875 416.351501 495796.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017427006 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FVYSCGVJFODPTP-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427006 SCANS=509 50.580261 6294.555664 51.548962 7203.029297 56.614399 5903.867188 64.875603 8458.920898 67.054832 14817.412109 69.070663 11678.678711 69.803932 7601.699219 70.065804 230177.109375 76.108223 8228.470703 76.780289 8152.165527 79.054703 25954.107422 81.066948 6349.529297 81.070473 75732.65625 82.949127 6568.474121 91.054611 27513.742188 91.1586 7526.875488 92.54808 24161.851562 92.554688 28641.296875 93.070358 67705.804688 95.085854 108034.351562 102.47197 8017.395508 105.070137 87923.742188 107.079018 10614.577148 107.085777 103908.929688 109.101501 78058.09375 115.086708 222732.734375 116.070671 401100.4375 117.069733 25906.84375 119.085602 88103.429688 121.101089 119661.421875 123.116707 34257.5 129.07019 11788.046875 131.085526 84235.054688 133.099182 155230.84375 135.116516 74362.320312 137.133087 16697.259766 143.085114 25804.427734 144.092697 11539.733398 145.100952 106048.523438 147.116577 198772.75 147.128281 11103.474609 149.095703 17219.984375 149.132263 109316.671875 151.111298 24112.677734 151.147705 11824.098633 157.100983 59265.011719 159.116516 198603.234375 159.129013 15255.923828 161.132126 143676.25 163.147614 91434.875 167.280701 7220.540527 171.11644 38571.972656 173.132126 187982.921875 175.147949 54475.285156 177.127914 9933.71875 177.16362 24958.0625 185.13205 51307.808594 187.147522 112203.328125 189.163071 25037.810547 199.147629 52356.234375 200.15538 37223.265625 201.163071 58290.308594 203.179199 29088.333984 213.16304 84567.375 215.178955 33570.949219 227.178787 92099.90625 241.19577 14778.674805 283.209595 11145.28418 283.241364 442163.84375 283.273926 11135.222656 301.252472 19097.980469 318.278656 31221.726562 334.101593 9632.618164 334.144348 7892.842285 380.095184 7648.198242 415.330536 116214.765625 416.262421 5198.592773 416.314606 143935.15625 433.341461 1396701.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427007 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FVYSCGVJFODPTP-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427007 SCANS=510 62.053532 4427.791992 70.06572 9052.901367 79.054688 5621.70166 81.070396 53047.53125 81.298401 4862.571777 87.055687 16444.078125 91.054512 8803.97168 92.548508 12177.6875 92.554787 17805.107422 93.070297 14787.729492 95.085709 16172.421875 99.25679 5504.185059 105.069832 21727.804688 105.618958 5103.794434 107.08551 16720.054688 109.101418 17075.871094 115.086777 8285.0625 116.03421 7410.456055 116.070557 16922.207031 119.085403 19547.025391 121.101707 26669.705078 123.116631 6496.054688 131.085373 17364.435547 133.060623 148799.890625 133.101318 30525.042969 135.11618 21221.951172 145.100876 21274.570312 147.116455 42019.652344 149.132263 23505.484375 151.111847 5198.828125 152.051544 5483.323242 157.100967 7466.169434 159.11676 47871.664062 161.132095 25072.072266 163.110916 5294.577637 163.148071 16600.576172 170.403976 5848.242676 173.131989 38082.070312 175.147614 27628.892578 177.162949 8055.224121 185.132599 12997.165039 187.147278 23939.755859 199.147766 14758.413086 201.163116 15395.499023 210.82196 6159.245605 213.162903 25680.988281 215.180038 5903.414062 227.179031 17965.164062 283.241302 195026.609375 283.264496 5563.433105 301.251587 22273.869141 433.300568 162006.546875 518.13147 5510.8125 623.022339 5941.167969 831.049438 6162.021484 END IONS BEGIN IONS TITLE=CCMSLIB00017427008 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-23(24(30)31)5-4-14-27)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FVYSCGVJFODPTP-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427008 SCANS=511 52.675228 4591.473633 67.054848 5301.612793 69.070312 7055.589844 70.065781 54056.773438 79.054688 6953.229492 81.070457 23845.164062 87.356903 5378.363281 91.054779 6600.543457 92.552727 28107.257812 93.070236 21544.144531 95.085739 30932.511719 105.070129 38080.511719 107.085373 24004.625 109.101334 20778.259766 115.086708 95656.1875 116.070763 106095.40625 117.069962 10485.675781 119.085709 36564.214844 121.101219 35486.828125 123.116737 8599.793945 131.085236 21836.429688 133.098236 56909.375 135.116608 16995.621094 145.100998 27717.1875 147.116409 58326.515625 149.094894 5957.593262 149.132355 23381.257812 151.111404 6897.029297 157.101242 16942.066406 159.116592 58926.304688 161.132324 32000.929688 163.147888 24052.300781 171.116165 8734.603516 173.132385 61002.871094 175.148193 16493.738281 177.163757 6386.740234 178.021179 4725.350098 185.131943 21862.984375 187.147964 28326.804688 189.164062 5044.999512 199.147629 18820.357422 200.155579 10952.704102 201.163605 17976.597656 202.96991 6521.98291 203.17894 15453.226562 210.428177 5107.15625 213.162979 26817.513672 215.179199 13555.750977 227.17868 48245.695312 283.24118 135391.671875 283.273651 5585.89209 301.250916 11437.78125 318.280701 7619.71875 401.875671 5952.354004 408.282715 6269.619141 415.331573 58056.757812 416.312714 26410.455078 433.341553 273814.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017427009 PEPMASS=422.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1 INCHIAUX=ZSAXGHCAZMIMAX-CSKUKEIYSA-N PUBMED=progesterone_b1.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427009 SCANS=512 50.69136 3803.351807 67.054787 8113.542969 74.060677 12230.258789 74.382019 4718.272949 79.054932 5668.387207 81.070351 33345.484375 83.086166 6704.794434 91.054657 7057.422363 92.552101 40694.257812 93.070168 17106.943359 95.086014 40487.238281 102.055412 11500.802734 104.032959 5285.499023 104.624268 5033.311523 105.070023 10879.744141 106.085487 4424.863281 107.085564 24066.324219 108.529083 4480.653809 109.101433 35684.058594 119.085243 10977.146484 120.065567 75353.625 121.101257 37303.605469 123.116623 12564.59375 123.412071 5129.878906 133.101105 23452.576172 135.116669 55964.199219 137.131897 6085.602539 140.821289 4737.509277 147.116394 31344.841797 149.132248 39321.867188 159.116348 8599.499023 160.119232 5976.412109 161.131851 28837.074219 163.14769 25631.193359 165.163055 7953.057617 175.148407 30434.421875 177.163086 12520.581055 189.025391 5975.767578 189.163422 28727.097656 191.179199 8327.744141 201.163452 7701.878418 203.179565 16628.791016 215.178589 9294.691406 217.195099 5692.44043 285.256805 71726.601562 303.268463 8992.566406 347.754547 5206.609375 404.282501 7804.060059 422.326355 149799.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017427010 PEPMASS=422.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1 INCHIAUX=ZSAXGHCAZMIMAX-CSKUKEIYSA-N PUBMED=progesterone_b1.mzML:scan:4348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427010 SCANS=513 50.51849 4656.20166 57.070728 8504.291016 61.755741 3883.891602 64.970749 3945.735107 66.047371 4015.528809 71.086197 14749.217773 79.566383 4425.69873 92.551697 25308.929688 101.563393 5235.729492 121.028503 7351.125 125.309647 4541.688477 145.102234 4189.716797 149.011093 8703.224609 149.023254 332314.6875 149.03569 10000.399414 165.655304 4675.584473 167.033691 33886.484375 198.444046 6077.087891 206.784073 5622.476562 256.977051 4843.514648 337.483704 4570.885254 349.725616 5153.491211 END IONS BEGIN IONS TITLE=CCMSLIB00017427011 PEPMASS=422.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C25H43NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-22,26-28H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,17-,18+,19-,20+,21+,22?,24+,25-/m1/s1 INCHIAUX=ZSAXGHCAZMIMAX-CSKUKEIYSA-N PUBMED=progesterone_b1.mzML:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427011 SCANS=514 51.326969 7415.277344 55.054989 22274.701172 56.050201 34172.210938 67.05497 65767.84375 69.070503 28188.90625 74.056641 8990.848633 74.060738 148196.828125 79.054901 35202.785156 81.070389 254780.6875 83.08606 71749.867188 90.037804 15883.021484 91.054672 37411.652344 92.033234 13362.945312 92.061882 7400.159668 92.553146 36672.105469 93.070312 163951.125 93.631042 7503.201172 95.079742 11014.924805 95.085876 299140.8125 97.10173 41205.117188 102.03743 33653.671875 102.055252 149078.34375 105.070107 71369.84375 106.073174 6915.013184 107.085747 189227.65625 109.101303 207439.234375 110.104813 7702.092773 113.096237 23800.107422 118.031937 27963.283203 119.085533 113392.210938 120.028053 25955.263672 120.065529 661377.9375 121.094673 4504.64502 121.101181 237095.375 122.104797 11406.501953 123.108398 15473.868164 123.116753 130311.773438 124.119766 7712.664062 133.100891 106521.851562 135.106079 10720.685547 135.116623 280337.28125 136.120193 22167.126953 137.132141 54712.980469 139.111679 16305.977539 145.101074 24533.501953 147.116531 151802.234375 148.119766 9888.75293 149.122955 6645.436523 149.132233 398210.625 149.144409 17750.417969 150.135468 15805.356445 151.111145 11807.361328 151.147949 19426.21875 153.452255 7690.014648 159.116379 20466.841797 161.132034 210011.484375 162.135818 10992.852539 163.134903 15222.592773 163.147842 207272.421875 164.150146 9405.697266 165.126892 18235.3125 165.164429 13129.998047 173.131699 14038.540039 175.14769 311836.625 176.151642 25481.980469 177.164185 93478.554688 183.138626 9489.661133 184.310669 7348.554688 187.148254 29086.439453 189.163437 258024.1875 190.167252 9335.99707 201.163925 33450.507812 203.127655 13531.566406 203.179108 150174.1875 205.185745 13536.460938 215.178894 39304.8125 217.193939 25132.265625 229.195236 38913.222656 243.211349 12024.171875 259.24118 54611.585938 269.100128 9002.887695 277.215607 135396.765625 285.256805 389696.21875 286.261414 30302.912109 287.264252 43285.441406 295.226013 36291.535156 331.290436 8534.210938 351.252228 23328.880859 369.262207 21827.753906 387.27182 20560.767578 404.29715 72566.085938 422.326111 1566600.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427012 PEPMASS=418.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H39NO2S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22-10-13-29-23(22)28)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=CVFDBDUJKHQGNB-REZFEBJDSA-N PUBMED=progesterone_b1.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427012 SCANS=515 67.054787 50658.902344 69.070488 27601.949219 72.077827 15220.483398 72.081467 241425.65625 77.039192 14372.381836 79.054863 76123.8125 81.07045 360980.1875 83.085953 38680.765625 85.242073 13826.326172 90.037567 18450.935547 91.054497 108598.507812 92.552948 64687.613281 93.07029 239025.90625 95.079697 13412.254883 95.085892 336390.96875 97.10128 53251.710938 104.58033 12547.808594 105.070099 288433.34375 107.085716 345419.8125 109.101311 351587.28125 111.080002 21256.375 111.117058 16496.007812 116.070633 31397.679688 117.069962 94494.351562 118.032051 35652.386719 118.086357 700406.125 118.094963 27246.75 119.085587 374071.0 121.101219 512691.15625 123.116882 138953.140625 125.095482 13930.885742 129.069641 41549.8125 131.085327 301350.90625 133.101044 693103.75 133.109863 8518.527344 135.116669 283963.1875 137.096146 34412.957031 137.132202 49553.820312 139.110687 14606.021484 143.085358 88177.765625 144.092987 27394.619141 145.100983 369890.90625 147.116577 765277.1875 147.126541 13550.112305 149.096329 63214.1875 149.132324 448862.34375 151.111603 122087.585938 151.147369 38675.011719 157.091797 12412.120117 157.101212 132477.21875 159.103058 29707.533203 159.116577 908151.875 161.094971 13597.896484 161.118607 26591.806641 161.132202 575764.4375 163.111465 22433.6875 163.147736 375147.21875 165.127792 15104.964844 165.163681 31041.947266 171.116623 98556.40625 172.123184 14160.898438 173.132156 814837.0625 175.147751 282208.8125 177.127045 40440.410156 177.163254 74221.71875 185.13237 206989.0625 186.139114 18499.759766 187.147858 487258.90625 189.1633 127724.734375 191.179245 24016.759766 198.139786 18866.785156 199.147949 249647.25 200.155533 122508.1875 201.163422 288205.34375 203.179153 186393.3125 213.147018 10609.713867 213.163315 464002.53125 213.183868 25245.066406 214.170441 36195.457031 215.178802 133283.96875 217.194351 25598.0 227.178909 372808.875 228.187164 22574.453125 241.194351 85990.65625 243.210205 15376.819336 254.202606 25683.269531 255.209793 85440.960938 257.224426 66339.742188 283.241394 2863074.5 285.247894 21130.759766 288.970673 14104.810547 301.251984 179289.0 418.279907 138826.078125 418.330109 3120558.25 481.436554 13650.927734 580.591003 14742.503906 860.963928 16021.791016 END IONS BEGIN IONS TITLE=CCMSLIB00017427013 PEPMASS=418.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H]5CCSC5=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H39NO2S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22-10-13-29-23(22)28)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=CVFDBDUJKHQGNB-REZFEBJDSA-N PUBMED=progesterone_b1.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427013 SCANS=516 58.17926 156200.640625 67.054771 1046555.125 67.22747 175036.25 69.070503 618836.375 70.065819 11610217.0 70.069054 139045.015625 79.054771 991525.625 81.070427 5544861.0 83.086029 1650956.5 91.054451 437290.21875 91.12973 219221.46875 92.548447 377274.28125 92.554497 444796.84375 93.070312 3050404.25 95.079697 200229.5 95.085907 7506196.0 95.092194 198492.953125 97.101433 801587.25 104.580917 456932.28125 105.070107 1400315.25 107.085747 4312999.5 107.0924 391863.6875 109.101372 5125321.0 111.11718 349251.1875 116.070686 36816088.0 116.087784 297864.03125 119.085617 2347399.75 121.101143 5706416.0 123.116867 3394839.25 131.085785 263450.375 133.100952 2794938.75 135.116608 7057076.5 137.132126 1461708.375 145.101425 404273.4375 147.116516 3915173.25 149.122635 208671.859375 149.132248 9792473.0 149.144394 427925.6875 151.148132 409544.0625 159.116684 682315.0625 161.132111 4815964.0 163.147766 5815915.0 173.132385 735976.125 175.147797 8479737.0 177.16362 2534632.0 187.14801 648404.3125 189.163422 5680829.5 191.17865 249797.5 194.233521 209207.34375 201.16362 782801.75 203.179062 3742917.5 215.17894 822523.9375 217.195267 556467.25 229.194199 1169684.875 239.108398 193575.375 243.20993 677367.5 259.241943 888823.125 283.240906 2554454.75 285.25708 5705893.0 301.25296 257255.28125 372.326569 421577.03125 418.180817 440739.09375 418.214142 1234775.375 418.23822 918135.4375 418.330475 159887536.0 418.424408 778229.4375 418.446838 1085577.25 565.03772 248024.15625 624.323547 236513.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017427014 PEPMASS=390.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO3/c1-14(22(27)28)25-17-9-11-23(3)16(13-17)5-6-18-20-8-7-19(15(2)26)24(20,4)12-10-21(18)23/h14,16-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,16?,17?,18-,19+,20-,21-,23-,24+/m0/s1 INCHIAUX=DLQATWWCHPSFGH-UDSTVTKWSA-N PUBMED=progesterone_b1.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427014 SCANS=517 50.70187 4030.910889 53.00481 3690.078613 56.068192 4065.767822 57.497231 4746.260254 65.993446 5218.596191 67.04731 4241.73291 67.054848 11039.174805 77.040787 4491.489258 79.054703 15519.287109 80.099289 4418.383301 81.070511 41484.695312 81.764893 5010.908691 84.222839 5034.291992 90.055206 17987.40625 91.054718 11915.199219 92.549797 22878.521484 92.556091 10560.882812 93.070381 22523.957031 95.085892 34435.460938 97.101517 6041.888672 105.070183 39431.558594 107.085793 33502.828125 109.10141 27136.056641 111.116638 6240.795898 117.069862 13642.625 119.085564 35522.945312 121.101387 40561.578125 123.116867 13432.539062 131.085327 31501.8125 133.100952 64486.183594 135.116348 19836.351562 137.131744 5292.14209 143.08522 13786.989258 145.100815 36255.574219 147.116531 77853.335938 149.095078 8316.426758 149.13208 40055.613281 151.111435 12552.250977 157.100616 9628.386719 159.116486 76678.1875 161.132309 51463.457031 163.147919 32089.755859 167.782822 4727.659668 171.079483 9296.496094 171.116028 8746.110352 173.131912 69482.289062 175.147644 28221.570312 177.164108 7405.359375 185.131729 15551.587891 187.147812 40540.070312 189.163544 11574.478516 199.147415 17113.384766 200.156265 12375.885742 201.163589 23578.255859 203.179199 14705.818359 213.163849 35796.558594 215.179062 13322.237305 227.179321 29709.988281 241.194504 9663.251953 264.00769 5734.041992 283.208984 6246.634277 283.241241 235185.203125 301.251373 10482.416992 390.249481 5814.441895 390.298492 109436.851562 END IONS BEGIN IONS TITLE=CCMSLIB00017427015 PEPMASS=390.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO3/c1-14(22(27)28)25-17-9-11-23(3)16(13-17)5-6-18-20-8-7-19(15(2)26)24(20,4)12-10-21(18)23/h14,16-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,16?,17?,18-,19+,20-,21-,23-,24+/m0/s1 INCHIAUX=DLQATWWCHPSFGH-UDSTVTKWSA-N PUBMED=progesterone_b1.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427015 SCANS=518 54.82457 4145.385254 59.183701 4143.695801 61.053799 4057.701904 67.054626 10218.631836 69.070129 7030.559082 76.039551 17395.896484 79.054291 19970.855469 81.070427 83392.609375 83.085678 9741.657227 91.054352 25186.548828 92.549347 11166.02832 92.55529 9882.762695 93.070297 47850.855469 95.085854 71361.875 97.101181 14701.938477 105.07016 139346.0625 107.07914 6782.316895 107.085747 90642.960938 109.094482 8125.620605 109.101341 100815.804688 117.06974 30309.587891 117.076599 7125.435547 119.085564 71765.6875 121.101227 62415.191406 122.954559 5550.916016 123.116913 37648.597656 129.069153 7247.708984 131.085297 83573.867188 133.100998 199392.65625 135.116577 63691.183594 137.095703 8314.166016 137.131638 12808.443359 140.293365 5533.890137 143.084824 20736.013672 145.100845 89682.882812 147.105484 9246.55957 147.116547 143845.734375 147.128036 7957.078613 149.132233 174740.015625 151.11084 12013.193359 151.148346 7886.862305 157.100632 37387.457031 159.116501 187354.953125 161.132141 152267.8125 163.147751 47257.277344 165.126709 8020.649414 165.163544 39543.289062 171.116226 19662.091797 173.117691 10525.005859 173.132172 181185.03125 175.135132 6719.220215 175.147949 65116.042969 177.163254 15903.729492 179.178986 12260.644531 185.132523 37647.742188 186.13974 6272.413086 187.147812 115066.0625 189.162918 25370.232422 199.147552 52267.769531 200.155472 27833.978516 201.16362 66515.476562 203.178528 21297.957031 207.205032 5325.758789 213.143982 9091.770508 213.163147 109975.492188 215.178894 57978.976562 227.179001 103055.5625 241.194672 11263.390625 255.210083 17955.210938 257.225403 91087.390625 283.241241 818500.875 290.453033 6577.409668 315.267059 78708.796875 382.110809 5917.963867 390.299347 281131.09375 525.159973 5528.302246 622.283569 7215.324219 END IONS BEGIN IONS TITLE=CCMSLIB00017427016 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=YJADFFIDHICIMV-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427016 SCANS=519 55.054932 39911.441406 62.278198 14524.285156 67.054977 118862.429688 67.441467 14395.498047 69.07048 27932.087891 70.062019 30619.205078 70.065804 673949.0 71.04966 25495.285156 74.024017 52553.859375 77.247017 16465.40625 79.054657 112069.398438 81.066132 33213.167969 81.070457 494460.25 83.086021 97603.5625 87.055763 172440.9375 88.039772 28000.878906 91.054657 84627.523438 92.55143 106264.890625 92.992462 18174.021484 93.070282 258545.359375 95.085907 579810.125 97.075653 22298.960938 97.10141 84035.609375 105.07016 185239.734375 107.085739 436803.4375 109.101349 481625.53125 111.117554 19558.771484 115.078827 37763.429688 115.086693 594410.625 116.034691 37017.6875 116.070717 1003331.0625 116.077477 14424.467773 116.692657 16735.822266 119.085617 238377.578125 121.101196 573529.6875 121.657562 20521.496094 123.116631 276011.59375 126.232674 17663.402344 131.085556 26496.382812 131.476837 17897.792969 133.060608 1265608.625 133.068573 19964.90625 133.10141 250198.53125 135.10611 35216.359375 135.116638 769834.1875 137.132355 103111.234375 145.100739 66875.390625 147.116577 380724.5 149.123032 12800.800781 149.132187 590860.875 151.147736 58959.710938 159.116653 64803.511719 161.132187 425877.65625 163.147629 387700.34375 165.163437 73845.546875 173.132278 54593.21875 175.147675 557637.9375 175.162979 23488.376953 176.46167 17106.550781 177.163467 206330.046875 187.148193 47550.019531 189.163452 537459.3125 191.179001 129207.84375 201.162933 102447.21875 203.179016 271578.34375 215.178711 123336.5625 217.194504 54263.011719 229.19455 92490.203125 243.2108 23046.414062 259.240967 67244.273438 285.25708 770226.6875 285.283936 16833.556641 303.2677 40752.425781 320.292816 111321.65625 372.326294 21659.707031 417.346985 614287.0 418.271606 33947.527344 418.330505 1074069.5 435.361755 3528593.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427017 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=YJADFFIDHICIMV-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427017 SCANS=520 59.435791 4024.842773 67.054947 8874.985352 69.125282 4284.711426 70.062523 5754.183594 70.065826 68928.664062 74.024277 5653.070801 75.496887 4214.391602 81.070427 38196.976562 83.0858 10230.84082 87.055687 21782.587891 91.054581 6823.264648 92.553436 15639.675781 93.070374 29305.751953 95.086014 53026.800781 97.101089 6306.279297 105.070122 15541.708008 107.085693 24711.117188 109.101288 32412.191406 115.086922 21378.257812 116.070763 112956.875 119.085472 14403.786133 120.579178 5058.193848 121.101227 41151.15625 123.116913 19245.414062 133.060623 141481.265625 133.100494 21138.767578 135.116577 50951.292969 137.132065 9081.908203 145.101288 6642.312012 147.116425 21299.107422 149.132248 61299.394531 159.117508 5873.023438 161.132721 30509.855469 163.147903 36171.824219 173.132828 5052.751465 175.147568 61036.082031 177.164368 16620.087891 189.163345 38067.636719 203.179092 22915.816406 229.19426 6379.135742 259.243713 5911.169922 285.256409 55149.902344 320.293732 17609.683594 390.333588 6014.171875 417.3461 17550.574219 418.331116 18423.826172 435.311218 86416.125 435.365784 355452.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427018 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=YJADFFIDHICIMV-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427018 SCANS=521 62.583931 18145.771484 67.054764 39547.605469 70.062073 50474.613281 70.065804 855108.375 79.05471 47732.859375 81.070396 303439.125 83.085983 90515.25 87.055847 37101.730469 89.37825 18094.875 90.532753 18489.152344 91.054451 41290.585938 92.550926 87905.601562 93.070213 185936.328125 95.085892 409165.8125 97.101471 43326.617188 105.070084 103408.8125 106.073219 20786.150391 107.085701 240762.15625 109.101387 287943.125 113.762062 21444.521484 115.086746 828248.4375 115.094833 51294.378906 116.070702 1581270.5 119.085739 165599.8125 121.101242 342017.125 123.116814 198341.90625 131.085388 27533.806641 133.060638 157913.21875 133.098984 198683.5 134.063797 59889.75 135.064651 66939.539062 135.116653 414481.90625 137.132339 99439.320312 145.100784 51190.925781 147.116653 217580.171875 148.119583 26986.054688 149.120956 48376.621094 149.132263 656486.125 150.136444 22215.101562 159.11673 70329.8125 161.132355 323674.90625 163.147873 315054.96875 173.132309 35155.226562 174.134598 32915.445312 175.147903 453933.34375 176.151031 22776.273438 177.163422 135927.609375 187.147736 41517.960938 188.151688 28787.480469 189.163513 392949.40625 191.18045 36185.519531 201.163574 39913.523438 203.178894 293961.5625 215.178604 74988.320312 217.194931 35549.238281 220.708664 22112.554688 220.841476 23832.873047 229.194748 84939.085938 259.241455 83320.476562 283.241882 60710.207031 284.2453 69742.757812 285.256561 567056.4375 320.294006 171538.421875 390.334198 41011.089844 417.346619 844631.125 418.330536 1211037.375 435.357483 7715334.5 599.753784 24183.964844 717.768738 32613.816406 END IONS BEGIN IONS TITLE=CCMSLIB00017427019 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=YJADFFIDHICIMV-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427019 SCANS=522 59.966961 4479.676758 60.85471 4696.654297 67.054787 5572.660645 67.777786 4467.845703 70.062599 5203.72168 70.065804 62974.257812 70.385559 4350.957031 80.627487 4477.347168 81.070473 29569.447266 83.085663 7013.919922 92.550323 19123.537109 93.070198 15890.884766 95.086052 40205.136719 95.586243 4778.165039 105.069794 11412.259766 107.085869 24055.181641 109.10125 24941.675781 115.086632 71800.414062 116.070747 87619.640625 119.085587 12760.113281 121.101257 29124.425781 123.116676 19320.589844 129.028137 5699.613281 133.101273 13429.391602 133.182541 5656.887207 135.116394 30731.035156 137.131531 4846.911621 147.116562 14608.705078 149.132278 43094.378906 161.132019 19835.099609 163.148499 25529.912109 163.160477 4774.415039 175.147797 44465.160156 177.163071 12993.320312 189.16333 10821.953125 201.163086 6889.14209 203.178879 19605.484375 215.179077 5732.780273 218.795898 4500.572754 218.819901 5190.728516 259.243591 5403.993652 259.725372 6408.735352 285.25769 34340.425781 320.291321 10075.911133 348.676117 7220.443848 378.800262 5416.617188 406.11203 5549.692383 417.346344 92829.148438 418.330536 194197.75 435.356598 278888.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427020 PEPMASS=457.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=YJADFFIDHICIMV-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427020 SCANS=523 67.791718 4481.553223 72.10733 4386.663086 81.070099 8161.483398 85.340378 5209.682129 92.55201 25178.755859 102.652191 5104.95459 110.071404 22422.96875 119.085213 5732.027832 126.514397 4907.185059 128.49295 4997.617676 133.10112 9009.998047 135.116745 6483.484375 138.01593 81436.53125 138.052261 97388.648438 149.132019 6849.37207 155.042313 41702.371094 156.076385 53302.675781 157.08046 8814.113281 268.269592 6794.314941 284.244568 12765.635742 341.217987 6123.603027 350.769653 5302.599609 354.274872 39503.371094 372.285675 15089.694336 377.724396 5805.408203 398.265564 141255.6875 413.309418 13046.820312 439.325592 12111.522461 440.312469 39317.03125 457.296387 280154.59375 457.339813 400098.59375 458.338318 10892.983398 546.852783 6018.662109 809.026672 6502.018066 841.542236 6647.215332 858.793457 5824.408203 859.17218 5694.29248 END IONS BEGIN IONS TITLE=CCMSLIB00017427021 PEPMASS=392.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=MTISKCNUZYBFEY-HFXRNKHOSA-N PUBMED=progesterone_b1.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427021 SCANS=524 59.049961 145698.0 64.8508 3901.066895 76.039917 37079.128906 81.070229 17250.248047 83.085831 7062.086914 92.547928 10181.673828 92.55423 16870.208984 93.070297 6962.077148 94.848549 4894.837891 95.085693 18494.369141 102.464447 5174.154785 105.069801 6382.711426 107.085548 13565.087891 109.101357 20518.402344 119.085617 9475.975586 121.100822 12654.181641 123.116501 12533.761719 133.100937 8229.932617 135.116455 20314.179688 137.132721 7316.288574 147.116577 14495.448242 149.022903 6157.214355 149.132385 29333.912109 161.132187 13986.871094 163.147217 12321.12207 175.148529 23102.714844 189.163376 25596.560547 203.178696 17676.710938 215.178406 6578.256836 229.19426 7356.241699 285.256927 78133.96875 360.286377 22337.978516 392.314697 194812.546875 END IONS BEGIN IONS TITLE=CCMSLIB00017427022 PEPMASS=392.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=MTISKCNUZYBFEY-HFXRNKHOSA-N PUBMED=progesterone_b1.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427022 SCANS=525 60.870762 4099.1875 66.928146 4268.473145 67.054771 8261.154297 69.070503 6302.617188 79.054611 8400.740234 81.070541 51203.441406 83.085892 21530.255859 90.055511 68228.648438 91.055054 6699.12207 92.553078 33524.75 93.070343 24551.822266 95.085876 64135.191406 97.101318 6351.887695 105.07 12889.360352 107.085777 44993.472656 109.101334 42993.414062 119.085373 18510.025391 121.101303 60029.679688 123.117012 24713.441406 133.100952 29118.363281 135.11673 61611.761719 137.132111 11414.00293 147.116547 26811.162109 149.132309 89466.164062 159.117249 5620.933105 161.131943 37455.019531 163.147934 43725.566406 163.433365 5385.780762 173.132187 6484.171875 175.14769 93787.726562 177.163986 17972.085938 189.163727 46104.507812 201.162918 9724.558594 202.159851 5066.280762 203.179153 40615.511719 215.179108 5766.913574 229.194656 11923.243164 237.521225 5022.260742 259.240845 19671.009766 285.256927 103107.375 334.446716 4555.271973 392.314789 338472.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427023 PEPMASS=392.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-21,25-26H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=MTISKCNUZYBFEY-HFXRNKHOSA-N PUBMED=progesterone_b1.mzML:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427023 SCANS=526 50.915009 3741.161865 50.964561 3850.282715 57.00106 3986.286865 60.04287 4503.271973 64.419273 4717.560547 67.054771 9444.621094 69.070503 6267.374023 79.054642 9033.873047 80.956177 4577.797363 81.07045 56809.789062 83.085861 15535.576172 90.055389 100719.734375 90.646339 4406.03418 91.054733 7063.198242 92.553062 32918.007812 93.070068 24148.232422 95.085876 74479.5 97.101372 11069.243164 105.069901 15531.344727 107.085617 38093.941406 109.10144 50022.902344 119.085564 26718.160156 121.10099 47605.683594 123.11673 40517.335938 133.101105 28989.619141 135.116669 76435.539062 137.13208 11792.022461 147.11647 38723.050781 149.132309 105446.671875 161.132217 51031.492188 163.147491 48726.890625 175.147781 71585.601562 177.163589 22526.876953 189.163498 69316.882812 201.164154 5783.218262 203.179108 48299.101562 215.179321 13055.430664 222.8918 4586.808105 229.194565 12202.345703 259.241852 9790.117188 285.256897 128608.976562 303.8797 6619.029785 379.257721 5899.070801 392.261108 6594.773926 392.314758 425856.15625 410.346802 5403.487793 END IONS BEGIN IONS TITLE=CCMSLIB00017427024 PEPMASS=418.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H39NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=RAQVPROBGYZQRA-DEMKVUQYSA-N PUBMED=progesterone_b1.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427024 SCANS=527 67.054787 50658.902344 69.070488 27601.949219 72.077827 15220.483398 72.081467 241425.65625 77.039192 14372.381836 79.054863 76123.8125 81.07045 360980.1875 83.085953 38680.765625 85.242073 13826.326172 90.037567 18450.935547 91.054497 108598.507812 92.552948 64687.613281 93.07029 239025.90625 95.079697 13412.254883 95.085892 336390.96875 97.10128 53251.710938 104.58033 12547.808594 105.070099 288433.34375 107.085716 345419.8125 109.101311 351587.28125 111.080002 21256.375 111.117058 16496.007812 116.070633 31397.679688 117.069962 94494.351562 118.032051 35652.386719 118.086357 700406.125 118.094963 27246.75 119.085587 374071.0 121.101219 512691.15625 123.116882 138953.140625 125.095482 13930.885742 129.069641 41549.8125 131.085327 301350.90625 133.101044 693103.75 133.109863 8518.527344 135.116669 283963.1875 137.096146 34412.957031 137.132202 49553.820312 139.110687 14606.021484 143.085358 88177.765625 144.092987 27394.619141 145.100983 369890.90625 147.116577 765277.1875 147.126541 13550.112305 149.096329 63214.1875 149.132324 448862.34375 151.111603 122087.585938 151.147369 38675.011719 157.091797 12412.120117 157.101212 132477.21875 159.103058 29707.533203 159.116577 908151.875 161.094971 13597.896484 161.118607 26591.806641 161.132202 575764.4375 163.111465 22433.6875 163.147736 375147.21875 165.127792 15104.964844 165.163681 31041.947266 171.116623 98556.40625 172.123184 14160.898438 173.132156 814837.0625 175.147751 282208.8125 177.127045 40440.410156 177.163254 74221.71875 185.13237 206989.0625 186.139114 18499.759766 187.147858 487258.90625 189.1633 127724.734375 191.179245 24016.759766 198.139786 18866.785156 199.147949 249647.25 200.155533 122508.1875 201.163422 288205.34375 203.179153 186393.3125 213.147018 10609.713867 213.163315 464002.53125 213.183868 25245.066406 214.170441 36195.457031 215.178802 133283.96875 217.194351 25598.0 227.178909 372808.875 228.187164 22574.453125 241.194351 85990.65625 243.210205 15376.819336 254.202606 25683.269531 255.209793 85440.960938 257.224426 66339.742188 283.241394 2863074.5 285.247894 21130.759766 288.970673 14104.810547 301.251984 179289.0 418.279907 138826.078125 418.330109 3120558.25 481.436554 13650.927734 580.591003 14742.503906 860.963928 16021.791016 END IONS BEGIN IONS TITLE=CCMSLIB00017427025 PEPMASS=418.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H39NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=RAQVPROBGYZQRA-DEMKVUQYSA-N PUBMED=progesterone_b1.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427025 SCANS=528 58.17926 156200.640625 67.054771 1046555.125 67.22747 175036.25 69.070503 618836.375 70.065819 11610217.0 70.069054 139045.015625 79.054771 991525.625 81.070427 5544861.0 83.086029 1650956.5 91.054451 437290.21875 91.12973 219221.46875 92.548447 377274.28125 92.554497 444796.84375 93.070312 3050404.25 95.079697 200229.5 95.085907 7506196.0 95.092194 198492.953125 97.101433 801587.25 104.580917 456932.28125 105.070107 1400315.25 107.085747 4312999.5 107.0924 391863.6875 109.101372 5125321.0 111.11718 349251.1875 116.070686 36816088.0 116.087784 297864.03125 119.085617 2347399.75 121.101143 5706416.0 123.116867 3394839.25 131.085785 263450.375 133.100952 2794938.75 135.116608 7057076.5 137.132126 1461708.375 145.101425 404273.4375 147.116516 3915173.25 149.122635 208671.859375 149.132248 9792473.0 149.144394 427925.6875 151.148132 409544.0625 159.116684 682315.0625 161.132111 4815964.0 163.147766 5815915.0 173.132385 735976.125 175.147797 8479737.0 177.16362 2534632.0 187.14801 648404.3125 189.163422 5680829.5 191.17865 249797.5 194.233521 209207.34375 201.16362 782801.75 203.179062 3742917.5 215.17894 822523.9375 217.195267 556467.25 229.194199 1169684.875 239.108398 193575.375 243.20993 677367.5 259.241943 888823.125 283.240906 2554454.75 285.25708 5705893.0 301.25296 257255.28125 372.326569 421577.03125 418.180817 440739.09375 418.214142 1234775.375 418.23822 918135.4375 418.330475 159887536.0 418.424408 778229.4375 418.446838 1085577.25 565.03772 248024.15625 624.323547 236513.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017427026 PEPMASS=432.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=WWJFWKCYUGZMIN-KEFXUAAISA-N PUBMED=progesterone_b1.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427026 SCANS=529 63.39854 10183.176758 67.054962 52247.117188 69.070557 67504.148438 70.065727 13818.716797 79.054771 56264.714844 81.066147 24796.78125 81.07048 265973.28125 83.086121 39266.929688 86.096901 87675.445312 90.037613 93761.421875 91.05455 89445.34375 92.549103 60751.390625 92.555412 22396.048828 93.07032 182432.671875 95.085907 263578.53125 97.10154 38313.878906 104.053108 269679.84375 105.070137 247317.5 107.085732 294892.59375 108.07148 30390.875 109.065247 13748.762695 109.101318 192241.203125 111.897598 12551.15918 112.257629 11942.866211 117.069832 79332.265625 118.03196 77538.617188 118.622871 11758.900391 119.085609 256896.28125 119.093399 20840.132812 121.101212 335798.1875 123.116722 147168.734375 125.380257 11195.004883 129.070099 33557.210938 130.086273 45049.542969 131.085205 214638.296875 131.093857 18971.736328 132.101852 199768.265625 133.100952 475753.46875 135.116577 217126.90625 136.039078 34618.742188 137.13237 58063.914062 143.085052 67315.0625 144.092941 20084.169922 145.101044 300377.90625 147.116547 560841.9375 147.128433 26559.667969 149.09613 39312.90625 149.132416 164631.984375 151.111923 38379.59375 151.148422 25712.181641 157.101074 130668.96875 158.107559 13580.868164 159.116577 571943.3125 161.132156 318717.125 163.147781 157689.15625 165.163528 22397.207031 171.116592 119269.382812 173.132156 377561.3125 175.14798 160112.234375 177.163651 115968.40625 185.132156 153768.5625 186.140244 19860.574219 187.147751 345549.5625 189.163025 106668.320312 191.179291 43746.5625 199.147934 197378.03125 199.164719 19271.789062 200.155716 65946.320312 201.163666 155410.640625 203.178879 94538.828125 206.367767 11849.943359 213.163208 337174.9375 215.178879 183755.953125 217.195465 45960.671875 227.179108 245821.109375 229.195953 18121.509766 231.17511 14539.313477 241.194641 87432.085938 253.061523 14544.599609 254.202713 31341.439453 255.211014 57107.851562 257.225708 26320.474609 271.242035 29596.988281 283.241394 569511.75 283.274231 19239.46875 297.206512 18716.287109 297.256989 586029.6875 301.251862 49353.253906 315.079895 27039.033203 315.269684 22149.40625 372.855865 14668.205078 382.846191 12677.381836 404.216614 17267.962891 404.24234 24196.382812 404.297211 773177.25 432.172546 42703.21875 432.292816 4930312.5 432.346893 890593.0625 432.433563 14534.383789 475.233093 13791.224609 507.082275 15814.801758 574.887634 16816.720703 719.241272 16145.171875 751.256409 13493.487305 END IONS BEGIN IONS TITLE=CCMSLIB00017427027 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=WWJFWKCYUGZMIN-KEFXUAAISA-N PUBMED=progesterone_b1.mzML:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427027 SCANS=530 52.479012 95264.875 59.049992 3964711.5 62.16362 75376.507812 65.380409 95300.296875 67.054817 162062.734375 70.062073 165835.171875 70.065819 2775080.0 71.105873 106095.65625 79.054733 93284.890625 81.070488 520588.125 83.086166 138019.203125 84.811897 94612.0625 85.911163 99487.109375 89.626343 80080.179688 89.714157 85166.046875 92.55088 602273.75 93.070198 349636.96875 94.789467 106710.53125 95.085869 694541.6875 105.070107 271745.5625 107.085716 386513.375 108.08445 95308.859375 109.101387 396886.40625 114.372093 94700.351562 116.070717 6558548.5 117.170517 114883.796875 119.085693 219731.5 121.101112 534201.0625 123.116783 286696.40625 133.100983 258733.1875 135.11705 531756.8125 137.131973 149041.515625 147.116867 295885.03125 149.132202 708077.1875 161.132431 407540.625 163.147842 451982.59375 175.147873 883655.625 189.164124 520040.53125 203.178833 243705.515625 214.071091 115867.257812 229.194702 123166.445312 237.432816 101881.445312 285.257263 397384.34375 386.340302 286761.625 400.320679 400382.8125 432.346313 32151216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427028 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=WWJFWKCYUGZMIN-KEFXUAAISA-N PUBMED=progesterone_b1.mzML:scan:2591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427028 SCANS=531 50.11515 11301.37207 51.051708 12594.71582 55.402809 12034.592773 58.416161 13627.516602 59.049961 610803.25 61.649979 11827.90625 67.05513 17497.628906 70.065811 582869.9375 81.07029 64353.757812 87.87748 15805.193359 92.549507 58756.796875 92.569504 14780.22168 93.070122 48047.085938 95.085922 102137.945312 97.167084 13100.483398 105.070229 34820.597656 107.085709 72241.601562 108.084587 22214.609375 109.101334 60939.449219 116.070702 1453973.625 116.082573 22566.921875 119.085442 42725.175781 121.100937 77262.507812 123.116653 38464.945312 133.101135 52151.742188 134.806412 17056.949219 135.11673 64802.164062 147.116577 47512.050781 149.132355 83944.5625 161.132172 68591.546875 163.147476 36456.242188 175.147888 126490.914062 177.163986 29039.179688 184.134689 13293.670898 189.163696 65169.636719 196.316589 15224.692383 203.179199 45145.085938 229.19635 19071.554688 235.06192 15969.912109 285.25708 110949.953125 386.340637 28401.539062 432.346222 5546207.0 432.468628 46901.644531 END IONS BEGIN IONS TITLE=CCMSLIB00017427029 PEPMASS=454.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=WWJFWKCYUGZMIN-KEFXUAAISA-N PUBMED=progesterone_b1.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427029 SCANS=532 63.32024 8663.989258 67.054787 41653.410156 69.070633 17319.144531 73.43605 7978.368652 79.054688 62177.9375 81.065598 10369.908203 81.070389 326252.78125 83.085899 38111.28125 91.05468 84399.773438 92.548897 27170.902344 93.070213 159608.625 95.080322 17995.507812 95.085938 240491.296875 97.064392 10321.973633 97.101418 37635.667969 105.070122 255614.078125 107.085693 237418.53125 109.094437 12418.820312 109.101387 225609.671875 111.116882 10862.635742 116.989067 12147.405273 117.070099 55324.335938 119.085579 279507.15625 121.101181 367145.96875 123.116783 92621.398438 129.06955 33042.945312 131.085327 199565.75 133.100967 492030.4375 133.11113 20895.253906 135.116547 214162.390625 136.039078 108532.460938 137.095718 24136.527344 137.13208 52095.0625 138.052322 40649.957031 143.08551 62834.292969 144.093063 21415.664062 145.10083 241672.765625 145.837753 10203.125977 147.116531 531711.75 147.128403 25412.240234 149.095734 34126.679688 149.132187 391805.1875 149.144135 14787.569336 151.111221 108902.984375 151.147903 35209.953125 152.03389 30475.0 154.036957 17376.773438 154.04953 345936.09375 154.059616 7042.668457 157.100891 93545.03125 159.103165 25619.972656 159.116531 607100.5 159.126541 11622.958008 161.09581 15036.217773 161.118576 18762.900391 161.132065 416794.4375 163.111282 11596.196289 163.147736 303400.65625 165.126953 14066.575195 165.163269 47315.84375 171.116104 66069.84375 173.132034 500614.78125 173.14711 24150.498047 175.14769 242283.96875 177.127014 24889.302734 177.163345 67383.367188 180.065323 55176.527344 183.117279 11987.724609 185.131882 144491.890625 186.13974 20702.052734 187.147659 328207.4375 189.162811 123803.992188 199.147842 142372.0 200.155991 50677.84375 201.163727 171664.609375 203.178955 145275.546875 213.16333 304134.59375 214.169769 17348.179688 215.178604 108909.203125 217.19429 31185.40625 227.178741 231263.0625 228.186462 12727.355469 229.19545 18464.175781 239.17749 12615.286133 241.194214 54940.507812 243.210205 15026.079102 254.201218 23097.427734 255.209305 38639.863281 257.225922 28415.800781 273.258575 16040.331055 283.241272 2410901.25 283.306213 17479.441406 285.257385 67253.867188 301.252075 153681.140625 329.100464 10704.850586 386.344086 11412.481445 408.323883 37300.476562 454.335876 1143987.875 718.122559 14349.033203 END IONS BEGIN IONS TITLE=CCMSLIB00017427030 PEPMASS=449.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-19-11-13-26(4)18(15-19)7-8-20-22-10-9-21(17(3)29)27(22,5)14-12-23(20)26/h16,18-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=WWJFWKCYUGZMIN-KEFXUAAISA-N PUBMED=progesterone_b1.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427030 SCANS=533 62.36927 5821.252441 64.599869 5060.464844 67.055061 30942.208984 68.801132 5196.960938 69.070473 7394.668945 70.06572 25917.544922 78.35463 5214.738281 79.054848 22722.875 81.070419 121824.179688 82.827919 6176.329102 83.086052 32906.796875 84.044907 180890.65625 84.049637 13072.057617 84.08123 9815.374023 87.055733 16438.304688 88.039787 16600.556641 91.054657 13670.338867 92.210892 5556.152832 92.552002 26517.802734 93.070236 78208.6875 95.049217 6484.755859 95.079681 7018.088379 95.085876 169205.609375 97.101631 15265.538086 101.071327 46081.382812 102.055161 84108.648438 105.070091 47626.011719 107.085693 104815.796875 109.10141 117644.125 115.086639 46664.171875 116.07061 40082.765625 119.085564 53731.746094 121.101227 135977.828125 123.11676 96057.15625 130.049744 995171.625 130.086151 10586.858398 131.084946 8621.011719 133.101181 74388.351562 135.116608 167528.953125 135.127197 7860.144531 137.131546 34407.03125 145.100891 9237.639648 147.076141 759282.1875 147.116333 101147.921875 148.060654 8527.776367 149.132263 225709.875 149.144379 10453.900391 151.147369 10607.332031 159.116623 19194.859375 161.132187 123737.664062 163.147781 133031.234375 166.934677 6965.394531 168.300095 7587.657715 170.568756 5799.428711 175.133286 12057.775391 175.147812 189778.40625 175.163116 11356.706055 177.162903 57066.011719 187.147873 12820.530273 189.163391 159666.765625 201.163208 21564.056641 203.17897 106295.046875 215.17868 29797.064453 218.378128 7761.240723 229.19426 31263.328125 243.208633 9741.44043 259.241241 25201.505859 283.240997 14621.152344 285.256989 189484.765625 378.511078 6514.321777 390.297485 47516.882812 403.331848 29120.132812 408.75769 6604.432617 431.278534 15086.458984 431.361633 43033.265625 432.348663 54755.851562 449.334717 3096699.25 449.501373 12184.036133 450.303711 6754.020996 516.667175 6793.784668 717.980042 8142.969238 732.037231 9376.410156 732.176819 6765.776855 823.691528 7666.45166 END IONS BEGIN IONS TITLE=CCMSLIB00017427031 PEPMASS=505.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=ZBPBSTWMYHKSKV-RSKGQTJNSA-N PUBMED=progesterone_b1.mzML:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427031 SCANS=534 55.055 6049.333984 56.146488 9044.257812 56.148891 24077.847656 67.054688 20154.796875 69.07048 11374.336914 79.054672 34126.386719 81.066093 9196.976562 81.07045 117764.125 82.08918 6391.121582 83.086273 5741.383301 87.326637 5366.05957 89.198097 5577.51123 91.05452 38332.914062 92.550873 35297.957031 93.070259 72596.789062 95.080292 9276.479492 95.085907 108176.414062 97.101479 14703.382812 105.070137 119064.40625 107.085762 113662.664062 109.094299 7126.412598 109.101334 87429.726562 115.053787 6854.274902 117.057503 9010.893555 117.069946 39504.535156 118.065132 55356.707031 119.077682 9489.291992 119.085617 104323.976562 121.101158 144866.078125 123.116676 29788.335938 129.069595 13446.584961 131.08519 82135.695312 132.070648 10030.313477 132.080536 113456.46875 133.091309 10445.404297 133.100983 177589.125 135.116577 74070.398438 137.131943 10743.916992 142.064774 7625.946289 142.077545 8041.223633 143.074722 6983.609375 143.084732 34538.144531 144.080627 60741.039062 144.092499 15630.163086 145.101028 109675.992188 146.059845 316356.375 146.070343 6609.325684 147.116608 210671.25 147.128372 10688.65625 149.095688 12428.332031 149.132065 95664.789062 151.111404 18180.503906 151.14827 7874.882324 157.101166 46731.660156 158.108566 8736.201172 159.091171 25976.595703 159.116547 204522.390625 161.132034 140312.859375 163.111465 7363.559082 163.147842 81144.414062 165.16394 8347.323242 170.059982 19794.212891 171.116409 34093.820312 173.132217 181869.078125 175.148087 59665.199219 177.127014 12650.651367 177.163635 18723.966797 185.132141 49650.480469 186.139984 8345.959961 187.147614 120086.539062 188.070282 882150.125 189.163315 24036.222656 199.147491 48587.585938 200.155487 25646.25 201.1633 56276.21875 203.178787 31056.552734 205.096878 362283.21875 211.148743 7176.175781 213.163269 90640.03125 215.178909 36480.664062 227.178589 71994.234375 241.193939 24171.824219 254.203384 8515.568359 255.210114 11591.151367 257.226776 7222.673828 283.208588 11033.936523 283.241333 474931.3125 283.273651 12941.371094 301.252686 30308.683594 374.268036 73162.710938 505.341034 463926.65625 END IONS BEGIN IONS TITLE=CCMSLIB00017427032 PEPMASS=505.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=ZBPBSTWMYHKSKV-RSKGQTJNSA-N PUBMED=progesterone_b1.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427032 SCANS=535 50.92627 4723.970215 53.860168 6054.939941 55.054852 10029.055664 56.14883 33040.859375 65.992989 5333.581543 67.054688 25400.474609 67.434113 5099.813965 69.070267 17821.693359 79.054733 42041.703125 81.066116 9686.380859 81.070381 140669.015625 83.085991 10929.62793 83.519478 5993.740723 87.256798 6294.368652 91.05455 61272.113281 92.54998 32499.701172 93.065079 8932.551758 93.070312 109453.53125 93.427582 6487.352051 95.080437 10212.795898 95.08593 138749.390625 97.101173 18238.546875 105.070129 148675.65625 107.085732 136774.09375 109.101334 103355.34375 115.054367 9372.248047 117.056892 9959.478516 117.069969 36662.710938 118.065147 64504.828125 119.077713 11478.890625 119.085587 167187.0625 121.093163 10975.117188 121.101151 146917.84375 123.11692 46383.910156 129.06987 18014.494141 131.085464 127715.023438 132.080612 165837.046875 133.100998 235230.03125 135.116653 92202.640625 137.095215 8269.697266 137.131973 15491.931641 142.065094 15320.183594 143.074448 6557.717285 143.085312 33662.769531 144.080444 69773.96875 144.092392 15359.707031 145.100922 155696.875 146.059799 366948.46875 146.069183 5612.076172 147.116592 270982.65625 147.128433 13063.017578 149.096115 14298.371094 149.132248 111526.65625 151.111725 38221.382812 157.100906 63046.988281 159.091125 25826.529297 159.116623 289779.09375 159.127579 4717.861328 159.130402 7772.331543 161.132202 140113.3125 163.112381 10475.743164 163.147583 102577.085938 165.126419 6278.072266 165.163361 10018.03418 167.920227 7274.583984 170.059616 24014.984375 171.115845 54575.328125 172.124176 8159.259766 173.132172 231687.046875 175.14769 91374.796875 177.127655 8209.459961 177.162842 22424.572266 183.117096 7646.007324 185.132126 97266.976562 186.140625 8682.679688 187.147903 158035.609375 188.070236 1162793.0 189.163452 36651.019531 197.132019 8042.01416 198.140274 7022.136719 199.147888 83313.359375 200.155701 51186.914062 201.163269 81497.757812 203.179123 38901.886719 205.096771 507310.46875 205.116714 14230.510742 213.163376 144614.875 215.179199 68043.4375 217.194809 9407.511719 227.156647 9548.587891 227.178864 159472.578125 228.186523 9267.676758 241.194336 15407.265625 243.211029 7821.532227 244.933029 8370.561523 255.210571 17959.320312 257.226318 19973.242188 283.241272 681198.6875 301.250702 37672.292969 374.267944 93970.273438 488.31546 18875.402344 505.341095 572579.9375 515.911438 6632.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017427033 PEPMASS=505.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t19?,21?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=ZBPBSTWMYHKSKV-RSKGQTJNSA-N PUBMED=progesterone_b1.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427033 SCANS=536 75.31163 6039.438477 79.054703 20454.933594 81.070473 252748.859375 84.201393 5657.549805 91.054466 16556.123047 92.549973 27835.255859 93.070282 34301.109375 95.086037 39614.300781 97.101273 12435.885742 105.070107 43421.878906 107.085609 41899.179688 109.101303 36828.855469 117.069794 8842.014648 118.06488 9502.801758 119.085426 33415.78125 119.228142 4796.755371 121.101532 37243.390625 123.116707 13910.989258 131.085709 31890.210938 131.094025 5301.391113 132.080612 26029.728516 133.100891 66075.015625 135.116562 42034.128906 144.08049 18939.064453 145.10144 48008.730469 146.059845 138453.0 147.116455 74176.304688 149.132156 56935.324219 157.101028 14290.540039 159.091736 13088.022461 159.116699 79982.523438 161.132446 73140.023438 163.147263 18124.041016 165.127136 6580.994629 170.05954 7598.881348 171.11734 7935.489746 173.132202 98260.265625 175.147797 66950.367188 177.1633 6776.654785 185.132355 16698.681641 187.147766 127231.171875 187.706085 7446.132812 188.052841 12575.758789 188.070267 564089.625 189.163467 69491.578125 199.147949 31231.632812 201.16362 62944.789062 203.179169 23113.296875 205.096848 254444.421875 213.162857 33384.054688 215.179214 36280.433594 217.195114 23228.195312 227.179214 57448.949219 241.19519 14124.808594 255.210068 16243.595703 257.226349 17757.65625 283.241425 878848.8125 301.25174 76643.507812 374.266785 10408.19043 505.279907 5199.994629 505.341003 216129.953125 719.253662 6721.15918 728.579529 7036.875 838.212952 8200.368164 855.43689 7172.590332 END IONS BEGIN IONS TITLE=CCMSLIB00017427034 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XXQACNSTCCXXCP-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427034 SCANS=537 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427035 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XXQACNSTCCXXCP-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427035 SCANS=538 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427036 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XXQACNSTCCXXCP-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427036 SCANS=539 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427037 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=SHIXGYZTUZQEKU-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427037 SCANS=540 50.580261 6294.555664 51.548962 7203.029297 56.614399 5903.867188 64.875603 8458.920898 67.054832 14817.412109 69.070663 11678.678711 69.803932 7601.699219 70.065804 230177.109375 76.108223 8228.470703 76.780289 8152.165527 79.054703 25954.107422 81.066948 6349.529297 81.070473 75732.65625 82.949127 6568.474121 91.054611 27513.742188 91.1586 7526.875488 92.54808 24161.851562 92.554688 28641.296875 93.070358 67705.804688 95.085854 108034.351562 102.47197 8017.395508 105.070137 87923.742188 107.079018 10614.577148 107.085777 103908.929688 109.101501 78058.09375 115.086708 222732.734375 116.070671 401100.4375 117.069733 25906.84375 119.085602 88103.429688 121.101089 119661.421875 123.116707 34257.5 129.07019 11788.046875 131.085526 84235.054688 133.099182 155230.84375 135.116516 74362.320312 137.133087 16697.259766 143.085114 25804.427734 144.092697 11539.733398 145.100952 106048.523438 147.116577 198772.75 147.128281 11103.474609 149.095703 17219.984375 149.132263 109316.671875 151.111298 24112.677734 151.147705 11824.098633 157.100983 59265.011719 159.116516 198603.234375 159.129013 15255.923828 161.132126 143676.25 163.147614 91434.875 167.280701 7220.540527 171.11644 38571.972656 173.132126 187982.921875 175.147949 54475.285156 177.127914 9933.71875 177.16362 24958.0625 185.13205 51307.808594 187.147522 112203.328125 189.163071 25037.810547 199.147629 52356.234375 200.15538 37223.265625 201.163071 58290.308594 203.179199 29088.333984 213.16304 84567.375 215.178955 33570.949219 227.178787 92099.90625 241.19577 14778.674805 283.209595 11145.28418 283.241364 442163.84375 283.273926 11135.222656 301.252472 19097.980469 318.278656 31221.726562 334.101593 9632.618164 334.144348 7892.842285 380.095184 7648.198242 415.330536 116214.765625 416.262421 5198.592773 416.314606 143935.15625 433.341461 1396701.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427038 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=SHIXGYZTUZQEKU-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427038 SCANS=541 62.053532 4427.791992 70.06572 9052.901367 79.054688 5621.70166 81.070396 53047.53125 81.298401 4862.571777 87.055687 16444.078125 91.054512 8803.97168 92.548508 12177.6875 92.554787 17805.107422 93.070297 14787.729492 95.085709 16172.421875 99.25679 5504.185059 105.069832 21727.804688 105.618958 5103.794434 107.08551 16720.054688 109.101418 17075.871094 115.086777 8285.0625 116.03421 7410.456055 116.070557 16922.207031 119.085403 19547.025391 121.101707 26669.705078 123.116631 6496.054688 131.085373 17364.435547 133.060623 148799.890625 133.101318 30525.042969 135.11618 21221.951172 145.100876 21274.570312 147.116455 42019.652344 149.132263 23505.484375 151.111847 5198.828125 152.051544 5483.323242 157.100967 7466.169434 159.11676 47871.664062 161.132095 25072.072266 163.110916 5294.577637 163.148071 16600.576172 170.403976 5848.242676 173.131989 38082.070312 175.147614 27628.892578 177.162949 8055.224121 185.132599 12997.165039 187.147278 23939.755859 199.147766 14758.413086 201.163116 15395.499023 210.82196 6159.245605 213.162903 25680.988281 215.180038 5903.414062 227.179031 17965.164062 283.241302 195026.609375 283.264496 5563.433105 301.251587 22273.869141 433.300568 162006.546875 518.13147 5510.8125 623.022339 5941.167969 831.049438 6162.021484 END IONS BEGIN IONS TITLE=CCMSLIB00017427039 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=SHIXGYZTUZQEKU-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427039 SCANS=542 52.675228 4591.473633 67.054848 5301.612793 69.070312 7055.589844 70.065781 54056.773438 79.054688 6953.229492 81.070457 23845.164062 87.356903 5378.363281 91.054779 6600.543457 92.552727 28107.257812 93.070236 21544.144531 95.085739 30932.511719 105.070129 38080.511719 107.085373 24004.625 109.101334 20778.259766 115.086708 95656.1875 116.070763 106095.40625 117.069962 10485.675781 119.085709 36564.214844 121.101219 35486.828125 123.116737 8599.793945 131.085236 21836.429688 133.098236 56909.375 135.116608 16995.621094 145.100998 27717.1875 147.116409 58326.515625 149.094894 5957.593262 149.132355 23381.257812 151.111404 6897.029297 157.101242 16942.066406 159.116592 58926.304688 161.132324 32000.929688 163.147888 24052.300781 171.116165 8734.603516 173.132385 61002.871094 175.148193 16493.738281 177.163757 6386.740234 178.021179 4725.350098 185.131943 21862.984375 187.147964 28326.804688 189.164062 5044.999512 199.147629 18820.357422 200.155579 10952.704102 201.163605 17976.597656 202.96991 6521.98291 203.17894 15453.226562 210.428177 5107.15625 213.162979 26817.513672 215.179199 13555.750977 227.17868 48245.695312 283.24118 135391.671875 283.273651 5585.89209 301.250916 11437.78125 318.280701 7619.71875 401.875671 5952.354004 408.282715 6269.619141 415.331573 58056.757812 416.312714 26410.455078 433.341553 273814.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017427040 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=SFMBFZSRWUGMCZ-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427040 SCANS=543 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427041 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=SFMBFZSRWUGMCZ-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427041 SCANS=544 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427042 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=SFMBFZSRWUGMCZ-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427042 SCANS=545 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427043 PEPMASS=406.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25-26H,4-13H2,1-3H3,(H,28,29)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=PCEUMYKYONHKBM-IIANGFRRSA-N PUBMED=progesterone_b1.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427043 SCANS=546 55.98555 3996.082275 67.054817 11985.368164 69.640694 4309.168945 76.026527 5244.379395 79.05471 8621.828125 81.070374 38775.339844 91.054863 5579.173828 92.547813 7747.958496 92.554077 22628.017578 93.070137 17229.050781 95.085739 22162.611328 105.069908 24673.253906 106.050217 32366.53125 107.085663 21872.931641 109.101067 17039.855469 117.069679 8950.337891 119.085457 23680.253906 121.101143 28045.136719 123.116699 7921.792969 131.085236 22454.964844 133.100861 36483.808594 135.116623 16953.400391 143.085526 9222.579102 145.100952 29657.908203 147.116608 36562.445312 149.132538 22470.011719 151.110809 8458.646484 157.101196 6677.691406 159.11647 41809.957031 161.131989 33759.617188 163.148102 22666.628906 164.00592 5028.487305 173.132263 40902.316406 175.147552 19288.666016 185.132095 17341.677734 187.148239 23454.646484 189.164154 4981.256348 191.425507 4706.033203 193.775452 5763.965332 199.147598 14054.287109 201.163208 14776.521484 203.179642 10722.745117 213.164185 31082.816406 215.178467 9270.234375 227.179062 19480.720703 241.191391 5329.401367 268.309113 5432.713867 274.897949 5024.009766 283.241241 169045.96875 301.252533 10640.947266 406.294525 75159.898438 END IONS BEGIN IONS TITLE=CCMSLIB00017427044 PEPMASS=406.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25-26H,4-13H2,1-3H3,(H,28,29)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=PCEUMYKYONHKBM-IIANGFRRSA-N PUBMED=progesterone_b1.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427044 SCANS=547 57.67635 3773.260254 59.292622 4544.878906 61.905949 3966.286377 68.041656 4369.556152 80.318649 4060.192139 81.070343 10561.069336 87.264778 4644.098145 92.553497 12533.296875 93.070473 6385.638184 95.085854 14488.97168 105.070137 11679.915039 106.050087 13954.183594 107.08577 13175.408203 109.101288 11384.875 119.08564 16391.888672 121.10096 16546.195312 127.11834 5328.121094 131.027786 5054.227539 131.084869 8847.620117 133.101105 27762.763672 135.116898 8365.139648 145.100906 10135.676758 147.116974 24143.046875 149.132492 10523.588867 157.101715 5929.578125 159.11702 25443.136719 161.13208 19242.164062 163.147903 10382.78125 173.13205 21914.820312 175.147507 13325.008789 185.131699 5231.259277 187.148499 14187.723633 189.163208 6190.145508 199.148392 8436.927734 200.15715 5754.910645 201.163223 11297.15332 213.163269 21138.185547 227.178925 11642.995117 283.241394 109894.523438 301.250488 6206.269043 375.439331 5440.063477 406.293793 66049.265625 544.680298 6062.393555 547.095215 7057.501465 699.969543 5157.749512 717.844971 6751.32373 END IONS BEGIN IONS TITLE=CCMSLIB00017427045 PEPMASS=416.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41NO3/c1-16(28)20-8-9-21-19-7-6-17-15-18(27-14-4-5-23(27)24(29)30)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23H,4-15H2,1-3H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=QSEPCZHZFBPOLO-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427045 SCANS=548 65.329323 6100.385742 67.055054 34076.003906 69.070297 8388.244141 70.065788 153262.71875 79.054764 47301.886719 79.350792 6806.869141 81.070427 795599.5625 81.075493 16572.509766 83.085907 11495.616211 87.316017 7594.112305 91.054893 18324.939453 92.553307 45323.46875 93.065086 9145.539062 93.07029 89003.226562 95.080338 11185.388672 95.085892 136674.171875 97.101219 23328.470703 105.07019 97091.554688 106.668167 6622.081543 107.079269 8837.467773 107.085823 127928.40625 109.101479 108780.0 116.070686 903056.875 116.078133 16829.070312 117.069641 13876.879883 119.085411 75306.351562 121.093239 8967.063477 121.101173 111422.460938 123.117104 49998.25 131.085312 55501.972656 133.100967 104083.804688 135.116577 127943.46875 137.132263 11993.220703 143.085419 9805.03418 145.101089 116079.828125 146.864838 7725.938965 147.105637 9756.992188 147.116638 158822.296875 149.132172 139983.3125 150.832809 7648.314941 151.1474 8356.692383 157.100586 17218.300781 159.116531 120369.421875 161.132248 157051.640625 163.147736 52830.226562 165.12735 15468.351562 171.115494 19611.298828 173.13205 157709.375 175.147751 152721.03125 177.16214 8591.734375 179.051483 8146.330078 185.131729 28571.128906 187.147858 224271.65625 189.163284 113806.414062 191.142532 18572.591797 199.147354 38423.535156 201.163193 136438.1875 203.178909 31713.304688 213.163132 71618.398438 215.179001 64478.359375 217.19429 39445.925781 227.178543 106286.054688 241.193832 33889.085938 243.210648 8891.352539 245.711884 7596.305664 255.210007 20098.759766 257.225403 59943.789062 283.241272 1939530.125 301.218506 16279.072266 301.25177 251810.53125 338.148651 7319.865234 345.003387 7349.898926 416.314667 1141694.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427046 PEPMASS=416.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CCCC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H41NO3/c1-16(28)20-8-9-21-19-7-6-17-15-18(27-14-4-5-23(27)24(29)30)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23H,4-15H2,1-3H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=QSEPCZHZFBPOLO-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427046 SCANS=549 58.651291 5699.061035 58.91563 6017.762207 67.054802 25580.816406 69.070396 12150.921875 69.865501 5509.991699 70.065857 38662.828125 79.054718 34730.253906 80.186684 6012.711914 81.065498 10457.076172 81.070412 337021.4375 81.074463 5341.828613 81.075333 7136.79248 83.086113 18568.119141 86.096893 86239.546875 90.205917 7512.298828 91.054588 19821.679688 92.548058 15221.069336 92.554382 24360.933594 93.070236 68182.234375 94.909576 6547.729004 95.079742 6995.990234 95.085899 170785.25 97.101357 20109.357422 105.070236 68647.007812 107.085716 126443.320312 108.370667 6566.342773 109.101341 146296.765625 111.116928 8112.12793 113.095886 6152.855957 116.070717 258324.25 119.08548 56666.039062 121.101227 117707.085938 123.116798 73516.648438 131.085266 25401.173828 132.093536 4483.059082 132.101669 206915.421875 133.100937 84006.460938 135.106064 9967.696289 135.116623 200559.21875 135.127228 8036.007812 137.131943 18725.292969 145.10083 32733.859375 147.116577 162634.59375 147.128296 7800.673828 149.132278 109903.015625 151.147568 31479.380859 159.116623 54838.089844 161.132111 158999.390625 163.147842 79868.625 165.163605 14423.6875 171.116684 7455.088867 173.132202 53107.332031 175.147781 155258.71875 177.163376 40930.570312 185.131592 14253.237305 187.148193 60021.050781 189.163422 104150.5 191.179214 41714.203125 199.147644 14426.033203 201.163376 73588.570312 203.179169 103069.617188 213.163696 24926.111328 215.179062 65898.554688 217.194733 43639.25 227.177963 32611.808594 229.193314 34776.640625 241.193573 10152.77832 255.210419 8863.654297 255.281784 6707.441406 257.225098 18100.955078 283.20929 15473.06543 283.241333 476837.90625 283.273254 12016.9375 285.256866 259467.59375 301.251404 92183.890625 398.341309 17127.185547 416.240021 6465.279297 416.308746 202613.296875 416.351501 495796.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017427047 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UYBXQYKEWSKTAA-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427047 SCANS=550 53.03928 9317.251953 53.041969 85010.507812 55.055 10023.785156 56.281181 5846.897949 60.056389 47462.628906 67.054832 17878.025391 69.070473 7652.468262 69.093613 5362.081055 70.065804 284015.4375 71.049698 8470.43457 72.077744 9919.380859 72.081444 112453.429688 79.054649 13272.839844 81.070412 74679.5 83.085838 22899.222656 87.729599 5325.40625 91.054527 6431.660156 92.474159 5460.370605 92.548538 11154.073242 92.554497 13075.789062 93.07045 39394.929688 95.080307 9297.31543 95.08593 109473.820312 97.076424 49952.585938 97.100868 7400.206055 98.060188 15517.572266 105.070129 27541.873047 107.085793 51289.140625 109.101288 69011.578125 112.087173 160946.125 114.102661 292723.90625 115.086441 9108.808594 116.070686 248986.9375 119.085342 26734.601562 121.101227 76146.382812 123.116737 43474.660156 130.089386 4828.046875 130.097382 182469.078125 133.100861 32084.535156 135.116669 73031.554688 137.13205 8222.324219 147.116577 24813.878906 149.132355 88506.960938 158.078583 9434.134766 158.092087 331256.96875 161.132172 43312.484375 163.147858 65656.304688 175.118591 17414.505859 175.147736 80384.804688 177.163406 24754.871094 177.791534 6596.888184 189.163025 32618.220703 199.739075 6366.383301 201.162308 8824.148438 203.178558 40609.847656 213.392242 6493.382324 215.17923 7057.60791 224.216827 5950.140625 229.194641 10780.673828 285.258087 37164.839844 320.294739 6910.742188 372.32309 10794.102539 374.340485 145444.484375 400.317566 9751.954102 417.34491 12494.022461 418.330566 399329.65625 431.372864 23035.058594 433.388123 39159.304688 459.369049 33466.082031 460.35144 13562.621094 471.211639 6372.606934 477.378662 1654611.0 477.52063 9476.571289 END IONS BEGIN IONS TITLE=CCMSLIB00017427048 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UYBXQYKEWSKTAA-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427048 SCANS=551 51.270721 66365.976562 53.03931 161807.15625 53.041969 797626.375 60.056492 330407.1875 67.054771 151195.21875 70.065804 1589134.5 72.081482 794390.625 76.726967 72873.445312 79.054764 95818.359375 81.070633 410449.40625 83.085907 129890.164062 88.561462 68831.984375 91.054077 86823.25 92.553726 337770.84375 93.070183 171294.875 93.717903 72938.1875 95.085953 680737.6875 97.076279 310725.6875 98.059937 137244.0 105.070038 127731.226562 107.08567 302416.28125 109.101318 343526.21875 112.087173 897382.0 113.070747 75270.53125 114.102753 1747774.0 115.086411 118728.6875 116.07074 1565871.25 119.085403 163476.28125 119.342171 81026.390625 121.101341 388474.03125 123.11718 179653.921875 130.097382 1232325.0 133.101257 206227.0625 135.116791 471997.28125 147.116425 362030.375 149.132156 643164.25 158.092117 2441284.0 161.132217 275629.4375 163.147705 374033.03125 175.118668 226886.703125 175.147873 420969.65625 177.163818 139196.6875 182.034409 66253.25 189.163712 376528.75 203.179703 209977.453125 215.179169 69198.867188 235.068604 77304.648438 264.959778 84734.664062 270.962738 77248.710938 285.257996 354920.21875 374.340881 879996.875 418.33075 2908159.0 431.373688 281809.4375 433.389069 266589.53125 459.367767 210949.109375 477.378784 15028800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427049 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UYBXQYKEWSKTAA-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427049 SCANS=552 53.041931 646309.4375 54.25507 47093.058594 60.056141 221990.390625 67.054863 122391.0625 70.062134 96188.0 70.065804 1690459.25 71.049507 58145.070312 72.07782 71856.328125 72.081444 775414.75 77.718033 55457.96875 81.070557 390096.59375 83.085938 140913.40625 92.551964 425054.09375 93.070198 235207.765625 95.08593 537361.1875 97.076134 326231.125 98.059891 68282.648438 105.070053 131364.859375 107.085693 449198.125 108.032303 64135.363281 109.101387 457909.84375 112.086967 1067491.5 114.102753 1838024.25 115.086456 99940.90625 116.06282 95006.5 116.070763 1746656.25 119.085312 241323.765625 121.101173 481997.75 123.116791 210809.515625 123.901283 64670.371094 130.097412 1019736.4375 133.068893 74862.476562 133.100723 182219.03125 135.116684 444270.09375 145.101028 80606.65625 147.116638 189613.8125 149.131897 526347.5 158.092102 2140371.5 158.105453 67692.382812 159.115692 63601.992188 161.131927 287325.6875 163.147751 335024.59375 175.118683 267681.375 175.134262 98240.0 175.147537 563995.5 177.163345 136957.375 189.163666 283455.65625 189.872467 55462.621094 203.178665 207031.828125 285.256744 324048.84375 362.579285 61406.316406 374.340393 732286.25 414.345581 72917.617188 417.34787 96003.414062 418.272308 79495.117188 418.330414 1907862.0 426.459412 75584.984375 431.374939 241568.84375 433.388489 282117.96875 459.368469 176788.171875 477.378662 11993713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427050 PEPMASS=499.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UYBXQYKEWSKTAA-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427050 SCANS=553 81.070343 11766.737305 81.372841 4797.596191 92.551453 31701.009766 95.085854 19046.806641 107.085823 8119.399902 109.101219 11747.236328 119.085442 6459.729004 121.101196 12137.664062 123.597557 6047.463867 135.116592 17250.105469 136.382126 5539.148926 138.052444 15973.15918 149.132721 8783.736328 154.049759 14807.630859 161.13205 5996.585449 162.06369 71062.429688 163.14772 13110.038086 178.127274 23212.279297 179.089722 6244.102051 180.075485 72894.742188 189.163406 12128.042969 195.001373 6102.53125 203.179199 11331.922852 204.141998 9206.605469 217.194412 11138.003906 232.173523 6597.056641 283.505554 5232.000977 328.267944 43337.308594 372.331421 6034.997559 394.307404 6152.73291 436.363403 6920.05127 439.327271 58151.394531 440.313049 60344.636719 458.297577 35515.433594 481.349701 62255.660156 499.360107 420547.65625 534.060669 5905.803711 719.167786 8884.030273 770.060181 6028.832031 940.385071 6108.160645 END IONS BEGIN IONS TITLE=CCMSLIB00017427051 PEPMASS=499.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-23(24(33)34)5-4-14-30-25(28)29)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,31-32H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UYBXQYKEWSKTAA-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427051 SCANS=554 52.130501 4378.782715 55.483921 4417.591309 66.851967 4870.753906 70.931053 5217.775879 74.695862 5012.112793 81.070381 9722.512695 92.548332 8492.323242 92.554657 20243.076172 93.070053 8686.463867 94.138496 4596.067383 95.085922 13227.591797 105.07019 5010.696777 107.085899 11550.125977 109.101562 12549.941406 121.10067 8267.193359 123.117393 6593.807129 135.116486 15790.28125 138.052292 10445.740234 147.116623 11691.776367 149.132416 5995.509766 154.049713 11865.954102 161.131439 9622.027344 162.064468 39524.464844 163.147873 6190.924805 170.811676 5208.219238 175.148026 9691.051758 180.062027 7507.057129 180.074005 27118.583984 189.163773 9319.770508 285.256317 14830.598633 343.712463 5314.738281 399.2724 6955.320312 439.327026 11536.395508 440.313812 23035.775391 458.303619 10473.18457 481.350922 32166.466797 499.357666 164397.515625 520.0224 6698.838867 END IONS BEGIN IONS TITLE=CCMSLIB00017427052 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1 INCHIAUX=BZLOJBWZQPJEHA-YTMFNSPCSA-N PUBMED=progesterone_b1.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427052 SCANS=555 62.766811 8290.554688 67.05481 35654.144531 69.070396 21779.347656 69.845993 7549.868652 70.065811 543716.9375 73.595741 8051.537598 74.023956 19400.0 79.054703 40557.816406 81.070419 205117.515625 81.075111 6169.71875 83.08606 51936.265625 87.05574 101542.429688 88.039574 17153.082031 91.054527 30252.460938 92.552673 50232.953125 93.070213 116522.398438 95.085876 293680.0625 97.101303 34366.046875 105.069977 85369.03125 107.085716 202868.078125 108.837883 16030.792969 109.094299 14513.59668 109.101372 237994.984375 110.173027 8501.227539 110.795723 8514.438477 111.116592 10695.913086 115.086739 172267.984375 116.034042 20224.587891 116.070663 944003.5 116.077454 15058.814453 119.085457 109860.039062 121.101173 218047.8125 123.116798 139447.3125 124.102097 10794.128906 131.085327 18120.908203 133.060562 825750.0625 133.101105 126922.03125 134.044174 13523.900391 134.103897 13019.849609 135.106033 12428.207031 135.116623 414333.4375 135.124222 5793.871582 137.132141 55531.703125 145.100723 15615.181641 147.116531 239473.890625 149.132248 357548.625 151.147751 39669.347656 155.036652 9709.091797 159.116364 53787.226562 160.12059 11031.952148 161.132126 235354.109375 162.135452 9710.755859 163.14769 199079.59375 163.16156 10992.704102 165.163239 58286.371094 173.131897 38061.414062 174.136673 14508.152344 175.147812 284218.84375 177.163223 101389.3125 177.90448 8725.303711 187.147629 22572.09375 189.163345 307032.8125 191.179138 61552.667969 201.163528 58663.625 203.179214 148206.796875 215.179062 70517.28125 217.194427 43828.015625 227.626984 8967.0 228.183792 11571.845703 229.195053 63262.324219 243.208801 18933.0 259.241425 22325.890625 283.241119 19226.923828 284.244446 67182.351562 285.257019 534842.125 303.266876 37262.789062 320.294464 130347.28125 376.281647 14605.447266 390.338837 26174.927734 417.346771 88265.890625 418.32962 136830.953125 435.360504 4285190.5 435.478607 36165.546875 END IONS BEGIN IONS TITLE=CCMSLIB00017427053 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1 INCHIAUX=BZLOJBWZQPJEHA-YTMFNSPCSA-N PUBMED=progesterone_b1.mzML:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427053 SCANS=556 50.834518 55325.964844 54.589008 52818.683594 55.055012 163102.640625 55.18029 54688.144531 57.370899 50807.910156 57.502621 46728.808594 64.534393 56923.851562 67.054871 392127.71875 69.070389 144238.046875 71.160439 50020.578125 74.0243 403350.125 79.054901 325974.375 81.066078 110837.632812 81.070473 1634176.625 83.085907 407112.5 87.050377 105970.460938 87.055763 2058935.875 88.039642 217671.796875 91.054604 237828.109375 92.552658 501284.375 93.070343 1047752.125 95.085861 2242638.75 96.368759 58900.121094 97.10144 250128.265625 105.070152 610605.1875 107.085747 1498281.0 107.092499 47372.902344 108.828468 94440.382812 109.101334 1459257.875 111.117081 84138.09375 116.034248 661465.6875 119.085587 850954.4375 121.10125 1652679.0 123.116837 912329.5625 131.085159 71487.101562 133.060623 9535468.0 133.100922 829768.375 135.116653 1670047.625 137.132263 353965.6875 145.101181 183649.03125 147.116577 1197874.75 149.132217 2988396.5 159.116837 167731.515625 161.132187 1334584.125 163.147736 1574347.125 173.132187 162611.46875 175.147766 2147405.25 177.163635 623368.8125 187.148178 103893.664062 189.163467 1799443.25 201.163361 260063.25 203.179123 1165387.0 215.178894 339627.125 217.194412 143953.640625 229.194687 336480.75 234.980057 77328.273438 259.240356 316682.1875 283.241486 137452.265625 285.256927 2527405.5 358.273499 138167.234375 376.284058 902836.4375 389.313263 83622.984375 408.218109 73717.164062 416.039246 71527.257812 435.320648 19028598.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427054 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42N2O4/c1-14(27-21(23(30)31)13-22(26)29)18-6-7-19-17-5-4-15-12-16(28)8-10-24(15,2)20(17)9-11-25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t14?,15?,16-,17+,18-,19+,20+,21?,24+,25-/m1/s1 INCHIAUX=BZLOJBWZQPJEHA-YTMFNSPCSA-N PUBMED=progesterone_b1.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427054 SCANS=557 52.530479 5201.648438 55.05492 10259.216797 67.054947 34333.652344 69.070358 8850.09375 70.065559 13770.456055 71.388161 5829.54541 74.024208 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68603.78125 215.178955 28901.257812 217.194672 14757.848633 226.864517 5790.907715 229.194382 14692.753906 243.209045 9762.270508 259.240631 16606.505859 267.949371 6415.693359 281.991425 5608.222656 283.24118 9568.476562 284.243713 24639.972656 285.257141 183751.3125 376.28363 63492.582031 389.319366 8200.558594 390.332245 13364.630859 418.330841 9049.426758 435.319092 1158137.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427055 PEPMASS=507.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KGBSBJVLHDWBFO-UQVFONMUSA-N PUBMED=progesterone_b1.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427055 SCANS=558 53.765011 18327.367188 55.05489 41776.792969 56.372822 215416.921875 58.59156 17381.785156 58.702751 19698.107422 60.59763 15851.231445 63.325539 20979.958984 67.05471 91100.835938 69.07029 43166.957031 72.11274 22348.351562 74.024101 21442.412109 79.054649 91037.203125 81.066093 33344.953125 81.070412 424688.75 83.086166 102450.445312 90.984497 21693.355469 91.054497 90161.648438 92.550369 122096.9375 93.070351 236269.578125 94.502281 21283.986328 95.085876 528201.1875 97.10141 33935.34375 98.451698 23195.552734 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79289.804688 203.179123 236830.75 205.082336 23597.197266 205.096786 899346.4375 205.116501 41675.300781 215.179291 80953.382812 217.194931 65875.3125 229.194855 42080.039062 230.438095 22179.261719 241.19368 24620.943359 257.225555 66300.820312 259.241547 51163.144531 283.241119 365510.125 285.25705 539203.5625 301.252014 53808.117188 315.254547 25412.263672 320.292847 49768.085938 358.274475 54986.035156 376.23465 31503.041016 376.2836 831282.125 490.329987 73282.132812 507.357147 4009512.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427056 PEPMASS=507.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KGBSBJVLHDWBFO-UQVFONMUSA-N PUBMED=progesterone_b1.mzML:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427056 SCANS=559 55.054878 343880.375 56.37281 1299296.375 67.054977 677681.6875 69.070419 175843.40625 79.054871 721887.25 81.070457 3073026.25 83.085953 630566.75 91.054626 508728.28125 92.552094 811448.0 92.564842 132684.4375 93.070267 1819749.75 95.085907 3949079.5 97.101341 348670.375 105.070107 1350874.875 107.085747 2410032.25 109.101433 2289099.75 117.057381 248919.34375 118.065193 1708804.75 119.085693 1114505.25 121.093224 223768.484375 121.101227 2678523.25 121.51992 110332.257812 123.116821 1594180.625 125.408333 122318.921875 130.994598 110651.445312 132.080658 6645883.5 133.101242 1416268.125 135.116577 3260661.0 137.132385 717408.25 142.064667 225001.40625 143.072952 247512.578125 144.080536 2002059.875 145.10051 410163.8125 146.059799 9265572.0 147.116592 1894184.75 149.132248 4912630.5 149.144394 223182.21875 151.148331 234172.125 159.091446 829018.125 159.116592 317670.4375 160.075165 161594.78125 161.132172 2878779.75 163.147766 2348833.75 170.059784 667052.3125 173.131866 309899.4375 175.147827 3425602.0 177.163452 836832.9375 187.147964 386165.625 188.070282 22142840.0 189.163406 3428811.5 191.180084 150179.296875 201.163498 368937.03125 203.179276 1875073.0 205.096756 5206357.5 215.179489 349007.65625 217.194458 293979.90625 229.194885 520237.125 241.19548 173085.109375 243.211639 161709.875 259.241821 682839.0625 268.89389 127636.46875 283.241425 733169.5 285.257019 4796780.5 315.409363 135603.046875 320.294617 380366.0 358.273499 562890.8125 376.283661 5368916.0 448.377441 124455.234375 458.437225 152236.359375 461.350616 216928.5625 472.318726 188302.0625 490.330872 460024.34375 507.357147 22746500.0 510.846619 144343.671875 END IONS BEGIN IONS TITLE=CCMSLIB00017427057 PEPMASS=529.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H46N2O3/c1-19(34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28)25-10-11-26-24-9-8-21-17-22(35)12-14-31(21,2)27(24)13-15-32(25,26)3/h4-7,18-19,21-22,24-27,29,33-35H,8-17H2,1-3H3,(H,36,37)/t19?,21?,22-,24+,25-,26+,27+,29?,31+,32-/m1/s1 INCHIAUX=KGBSBJVLHDWBFO-UQVFONMUSA-N PUBMED=progesterone_b1.mzML:scan:2313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427057 SCANS=560 92.551201 24119.931641 92.556267 4991.53125 93.811234 5387.974121 96.005638 5667.880371 96.391479 5463.31543 98.078194 5474.248047 105.10881 5025.006348 129.596069 6238.581543 182.057571 24058.451172 198.135559 6033.856445 206.967316 5303.137695 208.262848 6040.944336 209.025757 5297.352539 210.052322 12765.272461 227.078949 7256.821289 354.275818 91700.648438 372.287079 17906.744141 398.265411 110016.8125 529.338806 591520.9375 631.734131 6703.069824 645.664795 6798.29248 712.130493 6783.563965 718.057434 7366.224121 758.06427 6667.530762 839.61145 7431.437012 END IONS BEGIN IONS TITLE=CCMSLIB00017427058 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=YCZMZPGSBNOKHJ-UWLNRDMUSA-N PUBMED=progesterone_b1.mzML:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427058 SCANS=561 66.593773 4829.234375 66.700241 5190.225586 67.054932 6325.89502 69.113792 4519.57666 72.081573 45788.285156 79.054642 18252.900391 81.070442 206095.78125 91.054741 9102.857422 92.550667 36517.3125 93.070236 25120.255859 95.085854 31693.822266 97.10157 6730.546387 105.070122 29680.349609 107.086021 29553.394531 109.101318 23765.921875 117.069183 6132.987793 118.086258 79421.132812 119.085426 19256.992188 121.101173 27104.851562 123.116913 13555.097656 129.102097 147894.78125 129.10907 3349.751953 129.296524 4749.361816 131.085327 15979.380859 133.10051 26293.169922 135.116455 24392.734375 139.618042 5045.841797 145.100906 23105.333984 147.116577 32207.501953 149.131989 18612.505859 157.09726 21574.302734 159.116318 24653.425781 161.132034 28216.390625 173.132294 35612.464844 175.107376 196929.734375 175.148117 30389.291016 185.132034 5008.521484 187.147491 42734.863281 189.163483 23129.957031 189.984131 6113.353027 199.147278 8030.106934 201.163361 19343.109375 213.163025 13425.578125 215.178619 14861.387695 217.195374 10866.745117 227.178757 18386.335938 257.225952 7378.419434 283.241272 280647.3125 301.251801 16726.25 350.969543 5368.433105 451.17804 5814.183594 475.353363 18110.943359 END IONS BEGIN IONS TITLE=CCMSLIB00017427059 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=YCZMZPGSBNOKHJ-UWLNRDMUSA-N PUBMED=progesterone_b1.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427059 SCANS=562 67.055122 8692.080078 72.081467 81908.992188 79.054718 16618.013672 81.070419 81402.601562 83.085762 8458.074219 91.054558 16677.458984 92.549553 25985.587891 93.070374 46674.0 93.912323 5953.535645 95.085854 62002.765625 105.070251 67169.625 107.08577 59187.074219 109.101349 44674.304688 117.069847 13873.958984 118.086327 138378.359375 118.094757 6377.134277 119.085602 63299.757812 121.101311 69524.0 123.116913 21798.794922 129.102188 350855.15625 129.111984 11769.75 131.085205 56015.59375 133.100922 127378.820312 135.116592 51739.546875 137.096527 5651.187988 137.132614 9839.580078 143.085175 16699.919922 145.100861 57785.054688 145.663773 5291.189941 147.116577 122757.289062 149.096161 15721.320312 149.132385 70865.101562 151.11142 10779.112305 157.097549 60626.367188 158.09285 6586.321777 158.108261 5589.324219 159.116653 142921.953125 161.132324 92226.164062 163.147568 40458.945312 165.16362 7717.34668 171.116425 21502.052734 173.132339 114368.820312 175.107361 653208.375 175.147461 40448.589844 177.164108 10781.241211 185.132568 31819.421875 187.147781 74473.210938 189.163391 20084.615234 199.147736 30428.941406 200.155807 24988.199219 201.163589 47166.964844 203.179794 23588.271484 213.163437 69591.515625 215.17804 31046.732422 227.178879 108175.890625 235.841797 5998.095703 241.193954 7319.318848 283.20929 7230.987793 283.241425 368700.375 283.273346 8987.886719 301.25174 13973.65625 330.27829 8163.116211 475.352325 785982.3125 696.592773 6789.007812 719.200073 7015.054199 845.74469 7691.399902 909.260071 7653.716797 END IONS BEGIN IONS TITLE=CCMSLIB00017427060 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-18,20-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=YCZMZPGSBNOKHJ-UWLNRDMUSA-N PUBMED=progesterone_b1.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427060 SCANS=563 71.580612 4103.810547 72.081306 12788.504883 73.498802 4387.552246 79.054764 6627.748047 81.070358 48046.289062 84.081093 7409.008789 92.547859 7134.202148 92.553146 18604.283203 93.07003 8750.396484 95.085808 14284.75 105.070084 6071.611328 109.101303 7357.298828 118.086311 23623.785156 119.085716 9853.535156 121.101738 8010.05127 123.116348 5958.889648 129.102127 54844.992188 131.084351 4741.3125 133.101013 16656.482422 142.634262 5034.260742 145.101028 9269.351562 147.11618 10449.776367 153.562546 5410.24707 157.097183 10682.527344 159.116547 16182.792969 161.131836 13372.444336 163.148178 5919.914551 173.132568 13550.878906 175.107437 87328.429688 175.147858 16959.107422 187.147873 14575.832031 198.362442 5416.409668 201.163574 5345.116699 213.163666 8589.397461 215.17984 7684.462402 217.192596 6605.178223 227.748047 4871.52002 252.978561 5909.540527 283.240997 112359.078125 301.25235 13100.347656 350.540253 5426.962891 358.324127 6029.108887 364.319183 13659.904297 458.355042 6492.444824 475.398468 199365.71875 596.097473 5832.92627 END IONS BEGIN IONS TITLE=CCMSLIB00017427061 PEPMASS=484.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427061 SCANS=564 53.815578 38363.117188 55.055069 8244.863281 67.05481 26833.244141 69.070343 10322.458008 72.628372 6043.503906 74.415741 5606.728027 79.054787 16057.700195 81.070427 115515.070312 83.086014 24738.169922 91.054413 28820.796875 92.552208 49923.480469 93.070236 76318.835938 95.049469 16741.287109 95.080902 4468.660645 95.085861 147618.09375 97.101357 16597.90625 105.069923 40736.085938 107.085716 85951.640625 109.10128 84846.1875 119.04908 75636.59375 119.085541 44129.25 121.101189 119014.40625 121.109253 10641.926758 123.043991 134356.53125 123.052338 10773.117188 123.116768 42968.410156 131.085556 7305.043945 133.100967 53363.394531 135.116714 114704.796875 136.067383 3794.602051 136.075455 302710.59375 136.08609 11517.863281 137.132462 20470.214844 145.101227 13246.710938 147.043732 59738.964844 147.116745 72160.203125 149.132233 150300.234375 151.148117 13277.018555 159.116898 15543.477539 161.132126 96467.195312 163.147705 87788.40625 165.054291 367235.03125 166.049774 23877.591797 173.132584 7631.803711 174.445084 5789.352539 175.147888 139220.734375 177.16333 34701.261719 180.065414 20311.134766 182.080826 434275.5 189.163361 98276.9375 197.584564 6927.155762 201.163879 13109.489258 203.179108 65580.046875 215.179611 15781.59668 217.195419 10582.072266 229.19516 16861.773438 243.209869 6365.454102 252.007172 6462.460938 259.241455 11979.618164 285.257111 138221.078125 403.976501 6896.950684 448.280945 9614.84375 466.293427 39825.433594 484.341736 778795.625 496.084839 7520.23877 END IONS BEGIN IONS TITLE=CCMSLIB00017427062 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427062 SCANS=565 53.078461 4071.830811 53.81554 12000.242188 59.563751 4089.16626 60.571781 4250.373047 60.876572 4610.924316 67.054771 8262.117188 68.578087 4594.782227 79.054703 8362.273438 81.070267 34663.242188 83.085823 7816.32666 91.054672 15732.952148 92.547737 11909.380859 92.554062 27196.324219 93.070183 23759.845703 95.0494 5139.966797 95.085907 38084.015625 105.069946 17425.767578 107.085518 22048.949219 109.101318 24995.28125 112.530731 5280.64209 119.049149 17590.853516 119.08551 17159.681641 121.101463 27424.042969 121.278923 4986.914551 123.044159 35433.707031 123.11692 15138.666992 131.085419 6162.990723 133.101105 15932.404297 135.116394 41420.175781 136.038849 10365.567383 136.075577 84847.65625 145.100815 9067.601562 147.043747 19788.917969 147.116455 26492.476562 148.03862 17009.888672 149.132294 35567.847656 154.049606 12647.579102 159.116318 10183.28125 161.131989 25709.121094 163.148041 25232.037109 165.054474 97612.335938 166.049301 81034.703125 173.132278 6422.717285 175.148071 36652.03125 177.162933 6794.172363 182.081024 117443.726562 189.163452 14451.717773 201.16481 6735.291016 203.178497 18507.076172 206.94989 6329.605469 215.179062 13190.138672 285.258057 25778.699219 465.99408 6326.181152 466.290955 9283.657227 484.349579 163704.546875 END IONS BEGIN IONS TITLE=CCMSLIB00017427063 PEPMASS=484.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427063 SCANS=566 67.054863 17488.306641 69.070587 9084.59375 79.054543 29899.673828 80.013367 12360.044922 81.066078 12323.931641 81.070457 158984.953125 83.08593 12499.4375 91.054611 51852.226562 92.049881 20582.746094 92.547974 14455.714844 92.553978 26079.220703 93.070396 92533.75 95.049263 12731.768555 95.085892 89816.46875 95.769707 8849.96875 105.070061 119651.421875 107.085732 114442.039062 109.065063 7710.921387 109.101349 87185.40625 116.571022 10375.501953 117.069931 35492.5 119.085762 110860.25 120.044327 129778.625 120.080643 8082.896973 121.064232 8205.867188 121.101181 109538.773438 123.080544 15058.398438 123.117416 21289.546875 128.061691 9115.4375 129.069778 23742.068359 131.085434 114850.757812 133.101044 140910.625 135.116745 76690.820312 136.039078 37505.972656 136.075241 21239.9375 137.09668 9089.539062 141.211716 8021.989258 142.077148 12485.928711 143.08548 65664.4375 145.101044 197583.8125 147.11644 187056.671875 148.021439 12833.880859 148.039047 766866.6875 149.09581 75838.53125 149.132309 59380.796875 150.054871 10889.808594 152.034302 10974.833984 154.049927 60672.507812 155.084778 23340.220703 157.1008 87680.210938 159.116455 200667.515625 161.096039 36879.847656 161.132233 102164.40625 162.054565 26175.761719 163.147705 26945.787109 164.033997 16876.941406 165.054214 16276.553711 166.049591 3846995.5 166.078598 33075.003906 167.056885 33257.425781 168.240906 9177.959961 169.100876 26120.089844 171.116638 67260.664062 173.132385 85898.546875 175.111938 9035.089844 175.14772 61436.890625 176.06987 78209.929688 177.126694 11826.068359 177.163193 17213.263672 180.065262 49776.460938 182.08075 42284.539062 183.116791 44065.507812 185.132217 104952.976562 187.147797 82326.65625 189.163895 48264.6875 194.080902 165585.0625 197.132233 43455.613281 199.147736 98174.101562 201.163635 33184.046875 202.086227 22750.986328 203.179474 15163.100586 211.148285 50905.792969 213.163361 76944.75 214.170654 14169.740234 215.17923 43087.5 220.096252 27514.228516 225.163239 31201.306641 227.179169 61613.214844 229.194489 12748.62793 232.095581 7969.626465 237.163223 11078.458984 239.178864 48975.398438 252.186493 11555.719727 253.195206 72553.015625 255.209961 143586.125 269.22641 11518.836914 271.205261 28518.212891 283.241333 130435.070312 285.255859 17417.613281 295.241364 237977.53125 313.251068 17697.347656 448.283447 126684.421875 466.294312 3977531.75 467.765839 8291.618164 484.350494 113834.140625 816.547791 9152.589844 820.066284 11222.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427064 PEPMASS=484.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427064 SCANS=567 51.28722 4535.774902 51.740189 4483.61084 60.62133 4916.387695 67.054626 6403.603027 73.728699 4430.475586 81.070297 16874.708984 83.009491 4457.718262 91.054573 6384.684082 92.551064 34800.351562 93.070084 12104.895508 95.085777 10033.151367 105.07045 8888.986328 107.08577 15017.067383 109.101257 13810.679688 121.101547 11158.899414 123.044403 6693.689941 133.100845 16450.728516 135.116364 25534.820312 136.075546 15998.535156 147.116501 17241.216797 149.132996 9670.49707 161.132477 15387.308594 163.14772 15060.916016 165.054276 13997.111328 170.092041 11201.822266 175.147125 11094.212891 177.163513 8816.05957 182.080994 34342.1875 189.163864 14275.922852 191.177414 6350.624023 215.177658 7708.045898 255.506363 5715.666504 263.677917 5694.249023 285.256653 20975.849609 356.279205 5490.958496 377.768433 5976.871582 484.346375 60537.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017427065 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:3885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427065 SCANS=568 50.22604 3887.056885 51.31554 4576.275391 53.815331 10321.260742 69.070389 7633.022461 79.054764 11546.56543 81.070427 30009.919922 81.074364 4713.968262 83.085617 5187.451172 91.054497 9325.306641 92.552406 21067.037109 93.070168 21997.347656 95.085892 35239.976562 97.101257 7808.000488 105.069946 24748.201172 107.085716 26127.609375 109.101372 41224.425781 119.085533 16044.181641 121.101227 36776.078125 123.116982 15069.109375 133.100677 25810.783203 135.116333 58934.105469 136.039185 13086.601562 137.057739 5885.789551 147.116806 40687.34375 149.131973 26599.314453 154.049133 33575.519531 159.116608 11363.790039 161.131714 32010.371094 163.14798 12843.693359 173.132843 6881.376465 175.147797 13214.460938 177.163086 7420.064453 189.16394 25847.460938 191.180222 6385.094727 192.844727 5496.320312 201.164429 8008.945312 203.179382 16911.001953 205.19487 7387.302246 215.17926 13221.044922 217.195038 16614.927734 229.194077 13167.365234 243.21077 9794.578125 299.271942 52779.945312 481.965424 5806.365723 484.340424 216588.421875 484.410736 9353.146484 END IONS BEGIN IONS TITLE=CCMSLIB00017427066 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO4/c1-18(31-27(28(34)35)16-19-4-7-21(32)8-5-19)24-10-11-25-23-9-6-20-17-22(33)12-14-29(20,2)26(23)13-15-30(24,25)3/h4-5,7-8,18,20,22-27,31-33H,6,9-17H2,1-3H3,(H,34,35)/t18?,20?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=XIBYRYGLYVEURL-QRWOIXEJSA-N PUBMED=progesterone_b1.mzML:scan:3733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427066 SCANS=569 53.306301 4373.570312 53.815331 12569.724609 55.981441 4027.02002 57.07053 4220.105469 67.054749 5350.009277 69.070473 7817.54541 79.054626 15720.097656 80.104767 4655.375977 81.070557 35039.285156 81.649063 5239.387695 83.322929 5227.094727 91.054451 10201.952148 92.549637 17827.130859 93.070137 21445.257812 95.085899 52373.890625 105.070328 29318.447266 105.076363 5346.700684 107.085716 50549.671875 107.205177 4815.577637 109.101311 45761.632812 119.085342 27904.753906 121.101181 48496.335938 123.116783 22432.300781 133.101074 41090.476562 135.116501 54537.320312 136.039078 20275.753906 137.132278 16880.251953 145.10083 11563.928711 147.116699 38427.28125 149.13205 34923.808594 154.049408 42542.65625 159.116394 11059.084961 161.132339 41934.082031 163.147797 22596.986328 175.148376 22046.771484 177.163467 13166.954102 185.715958 5093.816895 187.147842 9531.666016 189.163559 29583.199219 191.17897 10841.360352 201.162979 13054.512695 203.178833 15360.410156 205.195175 5798.900879 215.17926 19197.542969 217.194534 19962.056641 229.195587 8827.388672 243.210129 8891.056641 257.22464 8172.678711 270.566925 5977.035156 272.510193 5936.931152 299.272888 49994.105469 369.023285 6261.400391 484.340729 252594.140625 487.271729 6914.254395 507.971924 6247.035156 END IONS BEGIN IONS TITLE=CCMSLIB00017427067 PEPMASS=408.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1 INCHIAUX=NRDLKBFKQFIRLR-HXKCQBHMSA-N PUBMED=progesterone_b1.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427067 SCANS=570 54.627392 3435.894043 55.823212 4310.17627 64.115593 4860.769043 69.070686 6232.457031 79.055183 8478.560547 81.070511 24491.841797 92.548698 12398.371094 92.554993 13033.228516 93.070297 8423.841797 95.085678 34853.289062 95.173531 4818.04834 98.658379 4428.94043 101.653214 5005.608398 105.07029 9349.789062 106.050011 38905.410156 107.085709 23259.294922 107.970734 5481.785645 109.101624 28219.568359 119.085297 11748.50293 119.618683 5005.094727 120.356789 4784.983398 121.101158 28524.845703 125.981522 5680.979492 133.100662 13058.208984 135.116684 63793.832031 137.133987 5254.044434 147.116394 19107.941406 149.131866 25016.291016 161.132599 33449.792969 163.1474 17639.783203 165.163391 10405.413086 175.147888 20324.839844 177.163284 12328.948242 189.162399 24825.972656 191.179077 11592.887695 201.165268 6243.591309 203.179718 16039.214844 215.179718 8097.942383 217.194031 9013.707031 229.194183 8595.021484 285.256836 72093.664062 289.50647 4970.027344 303.266449 6250.578613 318.206696 4840.145508 344.858582 5406.490234 408.30835 43067.148438 END IONS BEGIN IONS TITLE=CCMSLIB00017427068 PEPMASS=408.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1 INCHIAUX=NRDLKBFKQFIRLR-HXKCQBHMSA-N PUBMED=progesterone_b1.mzML:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427068 SCANS=571 54.235161 4519.239258 60.04501 18257.744141 67.054863 12012.806641 79.054787 6820.932617 81.070351 40015.871094 83.086014 10652.025391 88.039688 7662.392578 91.054619 8024.26123 92.553963 20705.167969 93.070236 22604.791016 95.085861 57161.683594 97.101593 5735.234863 105.069878 12725.855469 106.050003 79856.539062 107.085678 26576.638672 109.10144 34427.707031 119.085533 21282.480469 121.101143 36615.144531 123.116539 21055.056641 133.100952 20715.765625 135.116577 47715.71875 137.132553 8079.720215 141.940399 4893.649414 145.214905 4474.511719 147.116486 26797.958984 149.132172 65727.789062 151.147644 8608.666992 161.132355 29900.441406 163.147934 28148.560547 175.147568 49928.457031 177.164001 14610.03125 187.147537 6107.761719 189.163223 52909.40625 196.190125 5610.074219 201.16333 5168.395508 203.179123 34163.464844 203.520157 5536.816895 215.179153 9431.780273 229.19458 7584.286621 259.242218 11659.958008 262.523834 5185.526367 285.257233 82239.640625 341.044189 5673.479004 361.286835 5261.820801 408.309875 311883.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017427069 PEPMASS=408.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO4/c1-14(25-21(13-26)22(28)29)18-6-7-19-17-5-4-15-12-16(27)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-27H,4-13H2,1-3H3,(H,28,29)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1 INCHIAUX=NRDLKBFKQFIRLR-HXKCQBHMSA-N PUBMED=progesterone_b1.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427069 SCANS=572 55.055031 25181.074219 55.158428 9243.855469 60.042389 14993.117188 60.045151 216697.796875 66.329376 8388.138672 67.054787 39400.933594 69.07048 26352.431641 79.054733 50688.125 81.070412 198246.6875 83.086197 62949.964844 88.039742 68627.273438 91.054672 28441.544922 92.551369 59006.625 93.07032 113978.25 95.085907 309981.46875 97.101379 33047.667969 105.07029 65070.648438 106.050079 915274.0 106.055946 11932.719727 106.177002 10756.862305 106.741653 10754.666992 107.085693 181061.15625 109.101349 200397.6875 119.085617 80653.445312 121.101181 206623.625 123.116753 110896.929688 131.085281 14252.568359 133.100952 111583.523438 135.116669 272004.0 137.131989 59754.300781 147.116577 149859.71875 149.132278 417026.53125 149.144348 18536.041016 151.148361 18370.867188 159.116241 22365.011719 161.132004 163279.3125 163.147644 197574.484375 175.147812 273734.9375 177.163254 92076.75 187.147125 12236.658203 189.163422 255889.34375 191.178558 11571.017578 198.510727 10088.876953 201.16362 36737.035156 203.178986 203406.3125 203.196625 19803.533203 215.179138 40203.988281 217.195923 15187.862305 229.19429 52945.988281 236.948074 10802.257812 243.209213 16840.087891 252.77095 9647.095703 259.24173 63722.234375 285.256897 461242.75 352.596497 11468.912109 408.309753 1904801.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427070 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=ZGCBBZVWMOPIOQ-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427070 SCANS=573 50.580261 6294.555664 51.548962 7203.029297 56.614399 5903.867188 64.875603 8458.920898 67.054832 14817.412109 69.070663 11678.678711 69.803932 7601.699219 70.065804 230177.109375 76.108223 8228.470703 76.780289 8152.165527 79.054703 25954.107422 81.066948 6349.529297 81.070473 75732.65625 82.949127 6568.474121 91.054611 27513.742188 91.1586 7526.875488 92.54808 24161.851562 92.554688 28641.296875 93.070358 67705.804688 95.085854 108034.351562 102.47197 8017.395508 105.070137 87923.742188 107.079018 10614.577148 107.085777 103908.929688 109.101501 78058.09375 115.086708 222732.734375 116.070671 401100.4375 117.069733 25906.84375 119.085602 88103.429688 121.101089 119661.421875 123.116707 34257.5 129.07019 11788.046875 131.085526 84235.054688 133.099182 155230.84375 135.116516 74362.320312 137.133087 16697.259766 143.085114 25804.427734 144.092697 11539.733398 145.100952 106048.523438 147.116577 198772.75 147.128281 11103.474609 149.095703 17219.984375 149.132263 109316.671875 151.111298 24112.677734 151.147705 11824.098633 157.100983 59265.011719 159.116516 198603.234375 159.129013 15255.923828 161.132126 143676.25 163.147614 91434.875 167.280701 7220.540527 171.11644 38571.972656 173.132126 187982.921875 175.147949 54475.285156 177.127914 9933.71875 177.16362 24958.0625 185.13205 51307.808594 187.147522 112203.328125 189.163071 25037.810547 199.147629 52356.234375 200.15538 37223.265625 201.163071 58290.308594 203.179199 29088.333984 213.16304 84567.375 215.178955 33570.949219 227.178787 92099.90625 241.19577 14778.674805 283.209595 11145.28418 283.241364 442163.84375 283.273926 11135.222656 301.252472 19097.980469 318.278656 31221.726562 334.101593 9632.618164 334.144348 7892.842285 380.095184 7648.198242 415.330536 116214.765625 416.262421 5198.592773 416.314606 143935.15625 433.341461 1396701.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427071 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=ZGCBBZVWMOPIOQ-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427071 SCANS=574 62.053532 4427.791992 70.06572 9052.901367 79.054688 5621.70166 81.070396 53047.53125 81.298401 4862.571777 87.055687 16444.078125 91.054512 8803.97168 92.548508 12177.6875 92.554787 17805.107422 93.070297 14787.729492 95.085709 16172.421875 99.25679 5504.185059 105.069832 21727.804688 105.618958 5103.794434 107.08551 16720.054688 109.101418 17075.871094 115.086777 8285.0625 116.03421 7410.456055 116.070557 16922.207031 119.085403 19547.025391 121.101707 26669.705078 123.116631 6496.054688 131.085373 17364.435547 133.060623 148799.890625 133.101318 30525.042969 135.11618 21221.951172 145.100876 21274.570312 147.116455 42019.652344 149.132263 23505.484375 151.111847 5198.828125 152.051544 5483.323242 157.100967 7466.169434 159.11676 47871.664062 161.132095 25072.072266 163.110916 5294.577637 163.148071 16600.576172 170.403976 5848.242676 173.131989 38082.070312 175.147614 27628.892578 177.162949 8055.224121 185.132599 12997.165039 187.147278 23939.755859 199.147766 14758.413086 201.163116 15395.499023 210.82196 6159.245605 213.162903 25680.988281 215.180038 5903.414062 227.179031 17965.164062 283.241302 195026.609375 283.264496 5563.433105 301.251587 22273.869141 433.300568 162006.546875 518.13147 5510.8125 623.022339 5941.167969 831.049438 6162.021484 END IONS BEGIN IONS TITLE=CCMSLIB00017427072 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(28-23(24(30)31)5-4-14-27)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-17,19-23,28H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=ZGCBBZVWMOPIOQ-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427072 SCANS=575 52.675228 4591.473633 67.054848 5301.612793 69.070312 7055.589844 70.065781 54056.773438 79.054688 6953.229492 81.070457 23845.164062 87.356903 5378.363281 91.054779 6600.543457 92.552727 28107.257812 93.070236 21544.144531 95.085739 30932.511719 105.070129 38080.511719 107.085373 24004.625 109.101334 20778.259766 115.086708 95656.1875 116.070763 106095.40625 117.069962 10485.675781 119.085709 36564.214844 121.101219 35486.828125 123.116737 8599.793945 131.085236 21836.429688 133.098236 56909.375 135.116608 16995.621094 145.100998 27717.1875 147.116409 58326.515625 149.094894 5957.593262 149.132355 23381.257812 151.111404 6897.029297 157.101242 16942.066406 159.116592 58926.304688 161.132324 32000.929688 163.147888 24052.300781 171.116165 8734.603516 173.132385 61002.871094 175.148193 16493.738281 177.163757 6386.740234 178.021179 4725.350098 185.131943 21862.984375 187.147964 28326.804688 189.164062 5044.999512 199.147629 18820.357422 200.155579 10952.704102 201.163605 17976.597656 202.96991 6521.98291 203.17894 15453.226562 210.428177 5107.15625 213.162979 26817.513672 215.179199 13555.750977 227.17868 48245.695312 283.24118 135391.671875 283.273651 5585.89209 301.250916 11437.78125 318.280701 7619.71875 401.875671 5952.354004 408.282715 6269.619141 415.331573 58056.757812 416.312714 26410.455078 433.341553 273814.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017427073 PEPMASS=454.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=QTWBTWMMZVQUOO-WEXZHUSXSA-N PUBMED=progesterone_b1.mzML:scan:1957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427073 SCANS=576 67.053429 60727.570312 67.057297 31376.283203 68.348106 9361.652344 69.069252 30502.230469 79.053192 95894.882812 81.068748 435499.8125 81.07412 109064.578125 81.076988 16854.050781 82.07267 17096.884766 83.084351 53036.769531 85.869324 11744.484375 90.03627 27557.636719 90.203102 10531.389648 91.052933 99356.695312 92.031532 43413.539062 92.551201 67192.117188 93.068573 265461.9375 93.074989 46027.445312 94.072533 18589.173828 95.084213 478473.4375 95.090958 77479.46875 96.087959 26980.416016 97.099792 61548.917969 98.836983 10734.318359 100.020378 14369.352539 102.016853 15427.227539 105.068367 398488.34375 105.076157 48701.109375 106.07196 12281.802734 106.99926 10884.375977 107.083931 451243.84375 107.092003 51320.574219 108.087753 14663.43457 109.063667 17903.783203 109.099564 347259.96875 109.107773 45454.28125 110.103043 34955.011719 110.588707 10010.456055 111.115623 22062.861328 117.068207 94756.171875 119.083763 489395.59375 119.093048 44245.792969 120.027 18116.494141 121.099373 536887.0 121.108948 44074.097656 122.102859 29710.183594 122.25901 12183.964844 123.079498 18693.703125 123.115021 215191.34375 123.124802 21113.992188 124.11869 18625.613281 129.067993 41316.238281 129.07637 11429.391602 131.083633 336047.21875 131.094116 18538.820312 132.046417 26028.189453 133.030624 18402.433594 133.04985 15453.517578 133.099258 901740.6875 133.110291 58141.574219 133.115341 21240.40625 134.042419 25134.863281 134.102692 12097.435547 135.026489 20207.802734 135.114838 425193.65625 135.125946 35272.011719 136.038971 143296.09375 136.118729 24315.285156 137.094101 37884.726562 137.130569 73741.820312 143.085266 96688.5 144.092377 13533.595703 145.100998 461068.90625 147.116562 854390.125 147.127625 36038.613281 148.118927 12316.339844 149.096313 76237.0 149.132324 683910.25 149.143387 31129.863281 150.05838 87395.171875 150.13414 47754.175781 151.059433 46413.449219 151.111679 142187.40625 151.148407 72719.304688 152.053436 155495.46875 154.049545 513556.96875 157.100845 178792.0625 158.107849 25402.017578 159.116547 1033535.0625 159.128647 45654.578125 161.094986 13970.47168 161.132233 655395.25 162.134216 24964.724609 163.109985 26841.083984 163.147888 499356.875 164.150558 26895.548828 165.125626 24860.722656 165.163681 64311.96875 166.671402 11303.314453 171.116608 144481.8125 172.12291 13047.953125 173.132172 1030318.0625 175.147797 552573.5 176.149338 43969.511719 177.126678 23637.068359 177.164429 117096.820312 178.165909 13872.088867 179.177673 15488.417969 180.063828 49122.851562 181.06723 21072.201172 183.116104 23026.8125 185.132248 279619.0 186.138336 39191.945312 187.004562 11862.053711 187.147903 634346.8125 189.148499 13101.188477 189.163406 204934.21875 190.165802 31050.9375 191.17894 21694.628906 198.139542 12318.87793 199.147751 298736.0625 200.155716 142064.671875 201.163391 345634.65625 203.179413 298458.78125 204.182144 17088.640625 211.146606 13808.443359 213.163269 512027.59375 214.170319 34596.703125 215.159409 18051.884766 215.179092 305791.71875 217.159073 15199.418945 217.193344 48012.484375 219.173599 16524.994141 225.163086 12857.50293 227.178864 737768.4375 228.186066 16140.845703 229.19371 23724.4375 231.173111 19719.072266 241.195084 101296.28125 243.209793 27507.367188 254.202576 18082.767578 255.210114 81757.742188 257.225189 86027.09375 259.241272 23808.591797 273.255707 17650.238281 283.241364 4337367.5 283.306305 33592.578125 285.256927 133249.90625 286.261047 48129.347656 287.263672 63952.957031 301.251984 318165.15625 394.301331 13487.116211 454.321289 1561389.0 719.236328 14088.46875 910.803345 13006.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017427074 PEPMASS=454.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=QTWBTWMMZVQUOO-WEXZHUSXSA-N PUBMED=progesterone_b1.mzML:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427074 SCANS=577 67.054993 162557.015625 68.63459 19173.099609 69.070374 42668.949219 70.809624 25955.300781 79.051117 25779.037109 79.054832 224628.65625 81.06546 28053.933594 81.070412 925093.4375 83.086014 87045.132812 83.632683 23173.398438 91.054573 245161.125 92.549622 93756.210938 92.556053 37549.21875 93.070267 557143.5 95.049637 30641.167969 95.085907 766360.6875 95.092133 25954.289062 97.101402 82254.28125 101.970123 19881.300781 105.070107 692996.5 107.078323 28147.207031 107.085709 709779.375 108.044571 84509.007812 109.064957 24745.90625 109.101349 699010.8125 111.116547 31290.976562 117.069939 206904.453125 119.085602 790597.3125 119.094322 25717.787109 121.101143 1064151.0 123.080841 29215.255859 123.116814 340397.53125 123.623718 22108.298828 129.069595 76259.953125 131.085373 531059.1875 133.100983 1370956.375 135.116623 691637.5 136.039032 413363.3125 137.095459 71618.382812 137.132309 152616.46875 143.085388 158616.5625 144.09317 63982.847656 145.100983 731222.625 145.109573 15037.009766 147.116562 1599884.125 149.096176 100028.710938 149.132187 1114967.375 151.111404 293209.09375 151.14798 70594.679688 152.033875 269772.28125 154.049561 1330991.0 157.100876 303709.84375 159.116501 1792639.625 160.124863 25753.714844 161.096161 30228.048828 161.132095 1225095.875 162.055176 22253.103516 163.111877 46394.601562 163.147766 923037.9375 165.127411 48951.617188 165.163437 82103.421875 171.116501 208710.515625 173.132126 1740794.5 175.147705 764441.5 177.127319 76367.960938 177.163498 213008.546875 179.142044 33939.792969 180.065155 127538.078125 181.068878 62378.59375 183.115265 22838.121094 185.116165 23143.523438 185.132156 394700.96875 187.147797 1088442.0 189.163406 358628.0625 191.142105 24300.041016 191.179657 31869.517578 198.139862 32006.785156 199.147797 432399.96875 200.155945 178052.703125 201.163437 672037.125 203.179047 450145.21875 205.158386 28596.150391 207.693451 22829.369141 213.163315 964414.75 213.183838 43314.214844 214.170258 51886.929688 215.178894 296649.28125 217.194366 94661.054688 219.174088 28606.253906 227.156555 30395.941406 227.178879 737943.8125 228.186935 27028.566406 231.174072 36694.949219 231.209396 21675.310547 239.178009 34096.9375 241.193497 123440.632812 243.209015 63352.105469 254.20224 61937.878906 255.210052 157581.53125 257.225891 157411.078125 259.241821 33752.828125 268.218689 33219.898438 273.258087 30465.044922 281.92868 22508.673828 283.241272 6814086.5 285.257568 124546.3125 301.251984 528393.375 354.387939 24770.486328 444.528381 23915.123047 454.293304 2018156.125 634.761719 25651.470703 END IONS BEGIN IONS TITLE=CCMSLIB00017427075 PEPMASS=454.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H39NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18,20-23,29,31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,20-,21+,22-,23-,27-,28+/m0/s1 INCHIAUX=QTWBTWMMZVQUOO-WEXZHUSXSA-N PUBMED=progesterone_b1.mzML:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427075 SCANS=578 66.654663 13344.761719 67.055038 49427.109375 68.639236 14313.901367 69.070663 35342.53125 79.05481 94100.765625 81.070427 423180.375 83.086037 34070.742188 91.05471 133815.328125 92.551872 71308.117188 93.070297 280852.84375 95.085892 355819.0 97.101624 40307.945312 105.070152 360540.1875 105.077019 28228.039062 107.085777 335858.78125 108.044548 21585.785156 109.101357 309361.90625 111.117416 21135.335938 113.367249 16567.478516 117.069817 92605.5625 119.085564 384878.90625 121.093849 9870.113281 121.101189 497600.375 123.079964 16405.296875 123.116837 144476.6875 126.246071 13931.107422 129.070389 45947.210938 131.085342 294980.90625 131.095047 22700.503906 133.100967 751155.5 133.111038 30563.658203 135.116562 301982.28125 136.038925 192051.734375 137.096008 35304.253906 137.132324 65481.195312 143.085327 99616.046875 144.093323 31548.931641 145.10083 371072.5625 145.11145 29280.892578 147.116486 781983.1875 147.128357 24884.349609 149.09642 56095.261719 149.132233 506898.3125 151.111511 138085.5625 151.148483 32975.964844 152.034302 30347.529297 154.049561 491246.4375 157.101181 135282.171875 159.102997 31375.501953 159.116547 876286.125 161.094116 19092.701172 161.118607 25217.980469 161.132141 606001.6875 162.054993 38019.339844 163.058472 19648.380859 163.11171 29762.621094 163.147812 466102.1875 163.161636 24989.820312 165.127502 19992.439453 165.163712 66560.359375 171.11644 97649.195312 173.132202 774160.125 175.147858 338529.78125 177.128662 22832.478516 177.163361 77862.789062 180.064896 116199.742188 181.068893 57702.238281 185.131866 205197.640625 186.140381 27330.097656 187.147736 492977.40625 189.162994 158850.40625 191.142532 20703.855469 191.179352 17759.341797 199.147644 214772.390625 200.155136 79441.617188 201.163208 229583.796875 203.178986 190977.34375 211.147141 19983.304688 212.049072 17879.701172 213.163239 489761.5625 214.170074 22357.095703 215.178772 136650.984375 217.194748 47248.800781 227.178894 373679.34375 231.176727 17757.498047 235.776703 16034.479492 241.192657 75929.726562 243.210312 23032.802734 254.200851 19384.333984 255.209198 84695.445312 257.225342 63362.101562 259.241882 17467.716797 283.241272 3469106.5 285.257507 57714.585938 301.251648 246708.125 344.050598 18642.414062 376.108978 17565.816406 454.292206 740089.3125 718.085571 19287.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017427076 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=UZGIBMBJRIBHKH-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427076 SCANS=579 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427077 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=UZGIBMBJRIBHKH-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427077 SCANS=580 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427078 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-23(24(33)34)5-4-14-30-25(28)29)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23,31H,4-15H2,1-3H3,(H,33,34)(H4,28,29,30)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=UZGIBMBJRIBHKH-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427078 SCANS=581 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427079 PEPMASS=466.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21,23-27,31H,9-18H2,1-3H3,(H,33,34)/t19?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=UJQRBOXTRJNDKQ-BEUUKODESA-N PUBMED=progesterone_b1.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427079 SCANS=582 51.814201 6309.757324 56.815441 5045.864746 67.054741 11404.203125 79.054802 11796.242188 81.070358 57708.65625 89.730087 5397.091797 91.054451 18928.667969 92.553017 27064.154297 93.070389 34505.820312 95.086113 37136.820312 105.070129 60590.550781 107.085907 39399.523438 109.101372 42115.621094 109.950699 5312.961426 111.71701 5207.740723 117.069733 15684.992188 119.085579 49460.414062 120.080841 119650.828125 121.101341 47322.457031 123.116737 11373.345703 131.085236 40148.308594 133.101028 60695.550781 135.116455 29742.945312 143.085678 12107.525391 144.092484 8433.520508 145.101105 50795.375 147.116623 65092.175781 149.132538 34383.878906 151.111938 7575.063965 152.27066 6582.866699 157.100922 20225.9375 159.116592 72029.992188 160.81041 5211.85791 161.132156 45213.453125 163.147522 29692.330078 166.049438 24242.613281 166.085846 131512.1875 171.116364 15054.420898 173.132126 71747.125 175.147781 31494.167969 177.162445 8612.080078 185.132065 20043.949219 187.148346 34743.050781 189.16391 12082.077148 199.147842 23561.6875 200.156036 8730.736328 201.16333 20191.308594 203.179169 17330.917969 213.16304 37216.960938 215.178711 24586.986328 217.194763 9153.989258 217.850388 5259.90332 227.178238 28325.757812 241.194595 6436.616699 255.210144 6351.370117 259.049561 5865.112305 283.241241 192016.171875 284.192596 11205.670898 301.253174 6849.840332 448.283569 13950.838867 466.336792 104740.335938 END IONS BEGIN IONS TITLE=CCMSLIB00017427080 PEPMASS=466.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21,23-27,31H,9-18H2,1-3H3,(H,33,34)/t19?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=UJQRBOXTRJNDKQ-BEUUKODESA-N PUBMED=progesterone_b1.mzML:scan:2101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427080 SCANS=583 51.814461 37385.203125 55.054909 32405.628906 58.564919 10290.912109 61.743801 9730.691406 67.054802 40936.507812 67.512466 10402.457031 69.070473 37135.691406 70.034714 11571.291992 79.054764 75030.664062 81.070427 316680.34375 81.075371 14803.907227 83.086014 32641.597656 91.054611 102337.359375 92.548607 53342.300781 92.555183 35360.6875 93.070236 188870.546875 95.085899 230131.984375 97.101357 32678.068359 98.028297 10696.294922 103.054413 22038.697266 105.070099 261654.78125 105.3974 14486.214844 105.533127 11669.264648 107.08567 258804.359375 109.101433 174394.125 117.069771 67033.5625 119.085579 305793.0 120.080841 711302.375 120.087967 14084.116211 121.101143 245610.5625 122.682648 11720.128906 123.116592 89473.3125 125.671272 12061.716797 129.069672 24840.888672 131.048996 29053.136719 131.085403 214211.15625 133.101028 422397.53125 135.116684 184473.765625 135.126251 19892.943359 137.096054 18152.914062 137.132675 34763.355469 143.085464 64077.683594 145.100922 268028.875 145.111633 22040.013672 147.116501 490545.4375 149.059433 36774.605469 149.0961 49268.175781 149.132339 234601.078125 151.111511 47732.585938 151.147659 31309.087891 153.202133 14706.099609 155.266235 11222.776367 157.100952 126587.164062 158.108444 15878.155273 159.10321 20906.226562 159.116547 539343.0 161.132065 277813.125 162.800537 12552.679688 163.111923 21143.958984 163.147675 220458.109375 165.163788 24581.570312 165.472412 11736.802734 166.071426 28101.464844 166.0746 16958.714844 166.085938 978774.5625 166.100372 24697.126953 171.116623 81555.695312 173.132095 466292.625 175.147873 194321.375 177.128647 14535.458984 177.163467 42796.785156 184.696075 12925.476562 185.132462 143507.25 185.148468 16941.640625 186.140091 29067.287109 187.147873 305840.65625 189.163361 72855.9375 191.179001 21416.832031 197.132294 14637.580078 199.14772 140488.46875 199.165176 16904.412109 200.155136 69298.414062 201.16333 148300.890625 203.178986 103750.609375 213.163025 248715.046875 214.16983 19428.003906 215.178497 119432.25 227.17894 363365.4375 228.186844 15916.563477 241.195023 49408.765625 243.20993 13954.311523 255.209381 28287.8125 257.226349 21398.873047 283.216583 21514.041016 283.241302 1376292.75 301.251007 76865.632812 466.32962 879009.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427081 PEPMASS=505.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=VCMBPNHFAHFORF-KTZRKSFWSA-N PUBMED=progesterone_b1.mzML:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427081 SCANS=584 55.055 6049.333984 56.146488 9044.257812 56.148891 24077.847656 67.054688 20154.796875 69.07048 11374.336914 79.054672 34126.386719 81.066093 9196.976562 81.07045 117764.125 82.08918 6391.121582 83.086273 5741.383301 87.326637 5366.05957 89.198097 5577.51123 91.05452 38332.914062 92.550873 35297.957031 93.070259 72596.789062 95.080292 9276.479492 95.085907 108176.414062 97.101479 14703.382812 105.070137 119064.40625 107.085762 113662.664062 109.094299 7126.412598 109.101334 87429.726562 115.053787 6854.274902 117.057503 9010.893555 117.069946 39504.535156 118.065132 55356.707031 119.077682 9489.291992 119.085617 104323.976562 121.101158 144866.078125 123.116676 29788.335938 129.069595 13446.584961 131.08519 82135.695312 132.070648 10030.313477 132.080536 113456.46875 133.091309 10445.404297 133.100983 177589.125 135.116577 74070.398438 137.131943 10743.916992 142.064774 7625.946289 142.077545 8041.223633 143.074722 6983.609375 143.084732 34538.144531 144.080627 60741.039062 144.092499 15630.163086 145.101028 109675.992188 146.059845 316356.375 146.070343 6609.325684 147.116608 210671.25 147.128372 10688.65625 149.095688 12428.332031 149.132065 95664.789062 151.111404 18180.503906 151.14827 7874.882324 157.101166 46731.660156 158.108566 8736.201172 159.091171 25976.595703 159.116547 204522.390625 161.132034 140312.859375 163.111465 7363.559082 163.147842 81144.414062 165.16394 8347.323242 170.059982 19794.212891 171.116409 34093.820312 173.132217 181869.078125 175.148087 59665.199219 177.127014 12650.651367 177.163635 18723.966797 185.132141 49650.480469 186.139984 8345.959961 187.147614 120086.539062 188.070282 882150.125 189.163315 24036.222656 199.147491 48587.585938 200.155487 25646.25 201.1633 56276.21875 203.178787 31056.552734 205.096878 362283.21875 211.148743 7176.175781 213.163269 90640.03125 215.178909 36480.664062 227.178589 71994.234375 241.193939 24171.824219 254.203384 8515.568359 255.210114 11591.151367 257.226776 7222.673828 283.208588 11033.936523 283.241333 474931.3125 283.273651 12941.371094 301.252686 30308.683594 374.268036 73162.710938 505.341034 463926.65625 END IONS BEGIN IONS TITLE=CCMSLIB00017427082 PEPMASS=505.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=VCMBPNHFAHFORF-KTZRKSFWSA-N PUBMED=progesterone_b1.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427082 SCANS=585 50.92627 4723.970215 53.860168 6054.939941 55.054852 10029.055664 56.14883 33040.859375 65.992989 5333.581543 67.054688 25400.474609 67.434113 5099.813965 69.070267 17821.693359 79.054733 42041.703125 81.066116 9686.380859 81.070381 140669.015625 83.085991 10929.62793 83.519478 5993.740723 87.256798 6294.368652 91.05455 61272.113281 92.54998 32499.701172 93.065079 8932.551758 93.070312 109453.53125 93.427582 6487.352051 95.080437 10212.795898 95.08593 138749.390625 97.101173 18238.546875 105.070129 148675.65625 107.085732 136774.09375 109.101334 103355.34375 115.054367 9372.248047 117.056892 9959.478516 117.069969 36662.710938 118.065147 64504.828125 119.077713 11478.890625 119.085587 167187.0625 121.093163 10975.117188 121.101151 146917.84375 123.11692 46383.910156 129.06987 18014.494141 131.085464 127715.023438 132.080612 165837.046875 133.100998 235230.03125 135.116653 92202.640625 137.095215 8269.697266 137.131973 15491.931641 142.065094 15320.183594 143.074448 6557.717285 143.085312 33662.769531 144.080444 69773.96875 144.092392 15359.707031 145.100922 155696.875 146.059799 366948.46875 146.069183 5612.076172 147.116592 270982.65625 147.128433 13063.017578 149.096115 14298.371094 149.132248 111526.65625 151.111725 38221.382812 157.100906 63046.988281 159.091125 25826.529297 159.116623 289779.09375 159.127579 4717.861328 159.130402 7772.331543 161.132202 140113.3125 163.112381 10475.743164 163.147583 102577.085938 165.126419 6278.072266 165.163361 10018.03418 167.920227 7274.583984 170.059616 24014.984375 171.115845 54575.328125 172.124176 8159.259766 173.132172 231687.046875 175.14769 91374.796875 177.127655 8209.459961 177.162842 22424.572266 183.117096 7646.007324 185.132126 97266.976562 186.140625 8682.679688 187.147903 158035.609375 188.070236 1162793.0 189.163452 36651.019531 197.132019 8042.01416 198.140274 7022.136719 199.147888 83313.359375 200.155701 51186.914062 201.163269 81497.757812 203.179123 38901.886719 205.096771 507310.46875 205.116714 14230.510742 213.163376 144614.875 215.179199 68043.4375 217.194809 9407.511719 227.156647 9548.587891 227.178864 159472.578125 228.186523 9267.676758 241.194336 15407.265625 243.211029 7821.532227 244.933029 8370.561523 255.210571 17959.320312 257.226318 19973.242188 283.241272 681198.6875 301.250702 37672.292969 374.267944 93970.273438 488.31546 18875.402344 505.341095 572579.9375 515.911438 6632.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017427083 PEPMASS=505.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptophan_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H44N2O3/c1-19(35)25-10-11-26-24-9-8-21-17-22(12-14-31(21,2)27(24)13-15-32(25,26)3)34-29(30(36)37)16-20-18-33-28-7-5-4-6-23(20)28/h4-7,18,21-22,24-27,29,33-34H,8-17H2,1-3H3,(H,36,37)/t21?,22?,24-,25+,26-,27-,29?,31-,32+/m0/s1 INCHIAUX=VCMBPNHFAHFORF-KTZRKSFWSA-N PUBMED=progesterone_b1.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427083 SCANS=586 75.31163 6039.438477 79.054703 20454.933594 81.070473 252748.859375 84.201393 5657.549805 91.054466 16556.123047 92.549973 27835.255859 93.070282 34301.109375 95.086037 39614.300781 97.101273 12435.885742 105.070107 43421.878906 107.085609 41899.179688 109.101303 36828.855469 117.069794 8842.014648 118.06488 9502.801758 119.085426 33415.78125 119.228142 4796.755371 121.101532 37243.390625 123.116707 13910.989258 131.085709 31890.210938 131.094025 5301.391113 132.080612 26029.728516 133.100891 66075.015625 135.116562 42034.128906 144.08049 18939.064453 145.10144 48008.730469 146.059845 138453.0 147.116455 74176.304688 149.132156 56935.324219 157.101028 14290.540039 159.091736 13088.022461 159.116699 79982.523438 161.132446 73140.023438 163.147263 18124.041016 165.127136 6580.994629 170.05954 7598.881348 171.11734 7935.489746 173.132202 98260.265625 175.147797 66950.367188 177.1633 6776.654785 185.132355 16698.681641 187.147766 127231.171875 187.706085 7446.132812 188.052841 12575.758789 188.070267 564089.625 189.163467 69491.578125 199.147949 31231.632812 201.16362 62944.789062 203.179169 23113.296875 205.096848 254444.421875 213.162857 33384.054688 215.179214 36280.433594 217.195114 23228.195312 227.179214 57448.949219 241.19519 14124.808594 255.210068 16243.595703 257.226349 17757.65625 283.241425 878848.8125 301.25174 76643.507812 374.266785 10408.19043 505.279907 5199.994629 505.341003 216129.953125 719.253662 6721.15918 728.579529 7036.875 838.212952 8200.368164 855.43689 7172.590332 END IONS BEGIN IONS TITLE=CCMSLIB00017427084 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=JSDDRPZFLWNWKQ-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427084 SCANS=587 55.054932 39911.441406 62.278198 14524.285156 67.054977 118862.429688 67.441467 14395.498047 69.07048 27932.087891 70.062019 30619.205078 70.065804 673949.0 71.04966 25495.285156 74.024017 52553.859375 77.247017 16465.40625 79.054657 112069.398438 81.066132 33213.167969 81.070457 494460.25 83.086021 97603.5625 87.055763 172440.9375 88.039772 28000.878906 91.054657 84627.523438 92.55143 106264.890625 92.992462 18174.021484 93.070282 258545.359375 95.085907 579810.125 97.075653 22298.960938 97.10141 84035.609375 105.07016 185239.734375 107.085739 436803.4375 109.101349 481625.53125 111.117554 19558.771484 115.078827 37763.429688 115.086693 594410.625 116.034691 37017.6875 116.070717 1003331.0625 116.077477 14424.467773 116.692657 16735.822266 119.085617 238377.578125 121.101196 573529.6875 121.657562 20521.496094 123.116631 276011.59375 126.232674 17663.402344 131.085556 26496.382812 131.476837 17897.792969 133.060608 1265608.625 133.068573 19964.90625 133.10141 250198.53125 135.10611 35216.359375 135.116638 769834.1875 137.132355 103111.234375 145.100739 66875.390625 147.116577 380724.5 149.123032 12800.800781 149.132187 590860.875 151.147736 58959.710938 159.116653 64803.511719 161.132187 425877.65625 163.147629 387700.34375 165.163437 73845.546875 173.132278 54593.21875 175.147675 557637.9375 175.162979 23488.376953 176.46167 17106.550781 177.163467 206330.046875 187.148193 47550.019531 189.163452 537459.3125 191.179001 129207.84375 201.162933 102447.21875 203.179016 271578.34375 215.178711 123336.5625 217.194504 54263.011719 229.19455 92490.203125 243.2108 23046.414062 259.240967 67244.273438 285.25708 770226.6875 285.283936 16833.556641 303.2677 40752.425781 320.292816 111321.65625 372.326294 21659.707031 417.346985 614287.0 418.271606 33947.527344 418.330505 1074069.5 435.361755 3528593.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427085 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=JSDDRPZFLWNWKQ-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427085 SCANS=588 59.435791 4024.842773 67.054947 8874.985352 69.125282 4284.711426 70.062523 5754.183594 70.065826 68928.664062 74.024277 5653.070801 75.496887 4214.391602 81.070427 38196.976562 83.0858 10230.84082 87.055687 21782.587891 91.054581 6823.264648 92.553436 15639.675781 93.070374 29305.751953 95.086014 53026.800781 97.101089 6306.279297 105.070122 15541.708008 107.085693 24711.117188 109.101288 32412.191406 115.086922 21378.257812 116.070763 112956.875 119.085472 14403.786133 120.579178 5058.193848 121.101227 41151.15625 123.116913 19245.414062 133.060623 141481.265625 133.100494 21138.767578 135.116577 50951.292969 137.132065 9081.908203 145.101288 6642.312012 147.116425 21299.107422 149.132248 61299.394531 159.117508 5873.023438 161.132721 30509.855469 163.147903 36171.824219 173.132828 5052.751465 175.147568 61036.082031 177.164368 16620.087891 189.163345 38067.636719 203.179092 22915.816406 229.19426 6379.135742 259.243713 5911.169922 285.256409 55149.902344 320.293732 17609.683594 390.333588 6014.171875 417.3461 17550.574219 418.331116 18423.826172 435.311218 86416.125 435.365784 355452.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427086 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=JSDDRPZFLWNWKQ-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427086 SCANS=589 62.583931 18145.771484 67.054764 39547.605469 70.062073 50474.613281 70.065804 855108.375 79.05471 47732.859375 81.070396 303439.125 83.085983 90515.25 87.055847 37101.730469 89.37825 18094.875 90.532753 18489.152344 91.054451 41290.585938 92.550926 87905.601562 93.070213 185936.328125 95.085892 409165.8125 97.101471 43326.617188 105.070084 103408.8125 106.073219 20786.150391 107.085701 240762.15625 109.101387 287943.125 113.762062 21444.521484 115.086746 828248.4375 115.094833 51294.378906 116.070702 1581270.5 119.085739 165599.8125 121.101242 342017.125 123.116814 198341.90625 131.085388 27533.806641 133.060638 157913.21875 133.098984 198683.5 134.063797 59889.75 135.064651 66939.539062 135.116653 414481.90625 137.132339 99439.320312 145.100784 51190.925781 147.116653 217580.171875 148.119583 26986.054688 149.120956 48376.621094 149.132263 656486.125 150.136444 22215.101562 159.11673 70329.8125 161.132355 323674.90625 163.147873 315054.96875 173.132309 35155.226562 174.134598 32915.445312 175.147903 453933.34375 176.151031 22776.273438 177.163422 135927.609375 187.147736 41517.960938 188.151688 28787.480469 189.163513 392949.40625 191.18045 36185.519531 201.163574 39913.523438 203.178894 293961.5625 215.178604 74988.320312 217.194931 35549.238281 220.708664 22112.554688 220.841476 23832.873047 229.194748 84939.085938 259.241455 83320.476562 283.241882 60710.207031 284.2453 69742.757812 285.256561 567056.4375 320.294006 171538.421875 390.334198 41011.089844 417.346619 844631.125 418.330536 1211037.375 435.357483 7715334.5 599.753784 24183.964844 717.768738 32613.816406 END IONS BEGIN IONS TITLE=CCMSLIB00017427087 PEPMASS=435.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=JSDDRPZFLWNWKQ-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427087 SCANS=590 59.966961 4479.676758 60.85471 4696.654297 67.054787 5572.660645 67.777786 4467.845703 70.062599 5203.72168 70.065804 62974.257812 70.385559 4350.957031 80.627487 4477.347168 81.070473 29569.447266 83.085663 7013.919922 92.550323 19123.537109 93.070198 15890.884766 95.086052 40205.136719 95.586243 4778.165039 105.069794 11412.259766 107.085869 24055.181641 109.10125 24941.675781 115.086632 71800.414062 116.070747 87619.640625 119.085587 12760.113281 121.101257 29124.425781 123.116676 19320.589844 129.028137 5699.613281 133.101273 13429.391602 133.182541 5656.887207 135.116394 30731.035156 137.131531 4846.911621 147.116562 14608.705078 149.132278 43094.378906 161.132019 19835.099609 163.148499 25529.912109 163.160477 4774.415039 175.147797 44465.160156 177.163071 12993.320312 189.16333 10821.953125 201.163086 6889.14209 203.178879 19605.484375 215.179077 5732.780273 218.795898 4500.572754 218.819901 5190.728516 259.243591 5403.993652 259.725372 6408.735352 285.25769 34340.425781 320.291321 10075.911133 348.676117 7220.443848 378.800262 5416.617188 406.11203 5549.692383 417.346344 92829.148438 418.330536 194197.75 435.356598 278888.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427088 PEPMASS=457.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_Pregnanolone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H46N2O3/c1-16(28-14-4-5-23(27)24(30)31)20-8-9-21-19-7-6-17-15-18(29)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28-29H,4-15,27H2,1-3H3,(H,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=JSDDRPZFLWNWKQ-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427088 SCANS=591 67.791718 4481.553223 72.10733 4386.663086 81.070099 8161.483398 85.340378 5209.682129 92.55201 25178.755859 102.652191 5104.95459 110.071404 22422.96875 119.085213 5732.027832 126.514397 4907.185059 128.49295 4997.617676 133.10112 9009.998047 135.116745 6483.484375 138.01593 81436.53125 138.052261 97388.648438 149.132019 6849.37207 155.042313 41702.371094 156.076385 53302.675781 157.08046 8814.113281 268.269592 6794.314941 284.244568 12765.635742 341.217987 6123.603027 350.769653 5302.599609 354.274872 39503.371094 372.285675 15089.694336 377.724396 5805.408203 398.265564 141255.6875 413.309418 13046.820312 439.325592 12111.522461 440.312469 39317.03125 457.296387 280154.59375 457.339813 400098.59375 458.338318 10892.983398 546.852783 6018.662109 809.026672 6502.018066 841.542236 6647.215332 858.793457 5824.408203 859.17218 5694.29248 END IONS BEGIN IONS TITLE=CCMSLIB00017427089 PEPMASS=447.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=DDRHRPKQCCBKIH-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427089 SCANS=592 67.054703 16084.611328 69.070389 13603.077148 79.054802 29652.136719 80.275078 6295.508789 81.066238 7681.242676 81.070419 118681.40625 83.085747 7786.959473 84.044891 122929.570312 84.080948 23087.148438 89.341927 5537.117188 90.694107 5395.532227 91.054443 26502.101562 92.548401 13499.598633 92.55484 20045.648438 93.070213 61079.226562 94.005127 5398.194336 95.085777 74267.390625 97.101059 16186.867188 101.070747 25739.376953 101.076591 5719.126465 102.055313 7173.020508 103.174309 6120.06543 105.070023 99305.515625 107.085663 93364.554688 109.10125 70096.671875 111.827957 10793.393555 117.069931 28367.216797 119.085548 104472.914062 121.093193 7928.010742 121.101067 113475.460938 123.116867 35661.816406 125.09552 6660.00293 128.061829 6318.883301 129.069275 7607.508789 130.049698 683047.6875 130.058502 10363.660156 130.0858 45567.019531 131.08522 76882.234375 133.091492 11272.125977 133.100967 173276.875 135.116608 73977.257812 137.095428 7787.902832 137.131927 16345.977539 143.08461 20051.925781 144.092422 8397.165039 145.100906 96156.203125 146.854645 5943.375488 147.076096 638471.625 147.086563 12087.485352 147.116425 218773.0 149.095627 14995.991211 149.132172 98681.429688 151.11116 14822.458984 151.147827 6326.428711 153.845917 6319.814453 157.101227 40140.515625 159.116486 222511.953125 161.132111 124871.90625 163.110489 6106.609375 163.14772 92927.460938 171.117081 30957.355469 173.131958 208153.703125 175.147522 84675.171875 177.126953 8576.673828 177.162537 15578.503906 185.132233 43905.140625 186.138367 8692.337891 187.147751 118303.757812 189.163345 37823.902344 196.315735 7363.007812 199.147766 68603.210938 200.156067 29718.011719 201.163437 81190.484375 203.179092 30568.009766 213.163116 99202.429688 215.178711 43050.199219 227.178574 93894.953125 228.184753 8280.143555 241.19368 13993.883789 255.209366 9033.386719 257.225616 15851.160156 283.24115 583421.6875 283.266968 7810.790527 283.274109 12861.881836 294.523804 6133.402832 301.250275 31998.394531 401.313446 10633.24707 429.342621 15622.412109 447.318329 1695649.375 489.795959 6540.879395 559.660583 7215.166016 617.492126 7584.863281 657.244385 6419.729004 739.398865 8013.29541 END IONS BEGIN IONS TITLE=CCMSLIB00017427090 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=DDRHRPKQCCBKIH-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427090 SCANS=593 62.36945 4866.230957 81.070267 17549.230469 84.081131 23419.845703 87.109032 5447.679199 92.552353 21680.175781 93.070213 6871.912109 95.085617 4780.567871 99.924263 5525.53125 105.069763 8622.229492 119.08535 9461.160156 121.100883 14961.874023 130.086334 34900.621094 131.086197 6548.794434 133.10112 15670.146484 135.116669 7571.561035 138.071793 5529.928223 145.100922 7790.078125 147.112686 51429.855469 148.168747 5111.000488 149.02298 12286.504883 149.132233 9650.456055 157.100143 5539.425293 159.116592 13825.332031 161.132095 14679.466797 161.58873 5917.723145 173.132126 21517.242188 175.147964 9251.995117 187.147598 10100.181641 201.162949 8235.160156 209.251907 5556.951172 213.163666 10733.152344 215.180344 5486.057129 227.179123 8052.833496 247.573792 5036.392578 266.343781 5646.879395 283.241852 74715.492188 301.250671 7154.286133 333.620453 5791.90332 395.565582 5585.319824 425.850525 5232.561035 429.347504 5559.186035 430.325256 6950.454102 447.356812 201179.15625 717.909119 6647.084473 839.225037 6048.476562 END IONS BEGIN IONS TITLE=CCMSLIB00017427091 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=DDRHRPKQCCBKIH-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427091 SCANS=594 51.14489 3971.767578 54.003529 4926.325684 56.438641 5317.129395 65.068817 4346.803711 67.054771 5001.284668 79.05471 7972.722656 81.070427 30423.539062 84.081352 63812.761719 90.068527 5093.055664 91.054466 7861.166992 92.55162 23010.810547 93.070389 25553.679688 95.085876 27218.414062 105.070053 24235.447266 107.085709 29486.568359 109.101418 21251.302734 119.085587 31918.521484 121.100922 30073.416016 123.11689 8491.470703 124.087097 10348.634766 127.662491 4586.178711 129.101929 11732.522461 130.076813 7849.012207 130.086166 90293.070312 131.085312 28284.628906 133.101089 56036.574219 135.116486 17333.78125 143.085464 5810.051758 145.100922 28753.496094 147.112488 145509.578125 149.095566 5985.286621 149.132187 34020.660156 157.101257 14967.493164 159.11676 63800.992188 161.132507 27371.478516 163.14769 21856.400391 171.116196 10408.404297 173.13205 58736.007812 175.148529 17576.318359 176.841873 5720.421875 185.13266 22143.59375 187.148087 44817.285156 189.163696 11170.52832 199.148361 14095.007812 200.154678 9404.77832 201.163696 15159.642578 203.179703 8350.594727 213.163681 30890.648438 215.179413 20317.175781 224.029404 5713.751465 227.179352 38522.605469 272.057983 5212.239258 283.241516 138119.921875 301.251343 5981.830566 352.220734 5756.364746 447.29248 9078.428711 447.356812 268336.5 447.420105 8493.824219 END IONS BEGIN IONS TITLE=CCMSLIB00017427092 PEPMASS=420.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C25H41NO4/c1-14(26-22(15(2)27)23(29)30)19-7-8-20-18-6-5-16-13-17(28)9-11-24(16,3)21(18)10-12-25(19,20)4/h14-16,18-22,26-27H,5-13H2,1-4H3,(H,29,30)/t14?,15?,16?,18-,19+,20-,21-,22?,24-,25+/m0/s1 INCHIAUX=YRGBJKFNAWRILU-LUYTUNSTSA-N PUBMED=progesterone_b1.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427092 SCANS=595 60.843159 3987.344727 67.032623 3760.947021 74.060417 13861.757812 79.054749 4725.831055 81.07029 19785.998047 83.264473 4392.911133 84.081017 5722.947266 91.054466 8966.290039 92.54982 17401.214844 92.555702 9082.501953 93.070343 13525.750977 95.085823 23362.021484 102.055099 15418.927734 105.070068 25497.996094 107.085762 23403.960938 109.101463 18098.927734 117.069221 5720.432617 119.085251 25106.386719 120.065514 69405.945312 121.100983 30673.837891 123.116493 5929.210938 129.069855 8034.172363 131.085388 23035.173828 133.100983 47184.574219 135.116394 21240.033203 143.085205 8209.050781 145.100571 25610.279297 147.116562 56172.578125 149.132019 35732.707031 151.111572 10134.749023 157.101227 10953.790039 159.116684 61382.8125 160.204407 4974.596191 161.131882 38728.925781 163.147934 33751.597656 171.116501 9894.654297 173.132019 55866.632812 175.147629 18741.427734 177.16449 5160.258789 181.834274 4542.669922 185.132828 12949.06543 187.147934 36497.453125 189.163437 11404.772461 199.147781 20705.263672 200.155762 7118.127441 201.163437 16107.03125 203.179123 16384.773438 204.992294 4629.894043 213.163727 27058.755859 215.178528 8376.989258 215.283875 5070.127441 227.178955 29241.019531 241.192337 6661.324219 252.999939 5175.062988 274.119843 5676.502441 283.241272 188413.078125 301.25238 8479.240234 420.253632 9421.400391 420.309143 225882.0 420.392731 9231.283203 END IONS BEGIN IONS TITLE=CCMSLIB00017427093 PEPMASS=406.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO4/c1-14(27)18-6-7-19-17-5-4-15-12-16(25-21(13-26)22(28)29)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25-26H,4-13H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=AQKIXDPQPVDUPL-RNVOAAORSA-N PUBMED=progesterone_b1.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427093 SCANS=596 55.98555 3996.082275 67.054817 11985.368164 69.640694 4309.168945 76.026527 5244.379395 79.05471 8621.828125 81.070374 38775.339844 91.054863 5579.173828 92.547813 7747.958496 92.554077 22628.017578 93.070137 17229.050781 95.085739 22162.611328 105.069908 24673.253906 106.050217 32366.53125 107.085663 21872.931641 109.101067 17039.855469 117.069679 8950.337891 119.085457 23680.253906 121.101143 28045.136719 123.116699 7921.792969 131.085236 22454.964844 133.100861 36483.808594 135.116623 16953.400391 143.085526 9222.579102 145.100952 29657.908203 147.116608 36562.445312 149.132538 22470.011719 151.110809 8458.646484 157.101196 6677.691406 159.11647 41809.957031 161.131989 33759.617188 163.148102 22666.628906 164.00592 5028.487305 173.132263 40902.316406 175.147552 19288.666016 185.132095 17341.677734 187.148239 23454.646484 189.164154 4981.256348 191.425507 4706.033203 193.775452 5763.965332 199.147598 14054.287109 201.163208 14776.521484 203.179642 10722.745117 213.164185 31082.816406 215.178467 9270.234375 227.179062 19480.720703 241.191391 5329.401367 268.309113 5432.713867 274.897949 5024.009766 283.241241 169045.96875 301.252533 10640.947266 406.294525 75159.898438 END IONS BEGIN IONS TITLE=CCMSLIB00017427094 PEPMASS=406.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO4/c1-14(27)18-6-7-19-17-5-4-15-12-16(25-21(13-26)22(28)29)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25-26H,4-13H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=AQKIXDPQPVDUPL-RNVOAAORSA-N PUBMED=progesterone_b1.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427094 SCANS=597 57.67635 3773.260254 59.292622 4544.878906 61.905949 3966.286377 68.041656 4369.556152 80.318649 4060.192139 81.070343 10561.069336 87.264778 4644.098145 92.553497 12533.296875 93.070473 6385.638184 95.085854 14488.97168 105.070137 11679.915039 106.050087 13954.183594 107.08577 13175.408203 109.101288 11384.875 119.08564 16391.888672 121.10096 16546.195312 127.11834 5328.121094 131.027786 5054.227539 131.084869 8847.620117 133.101105 27762.763672 135.116898 8365.139648 145.100906 10135.676758 147.116974 24143.046875 149.132492 10523.588867 157.101715 5929.578125 159.11702 25443.136719 161.13208 19242.164062 163.147903 10382.78125 173.13205 21914.820312 175.147507 13325.008789 185.131699 5231.259277 187.148499 14187.723633 189.163208 6190.145508 199.148392 8436.927734 200.15715 5754.910645 201.163223 11297.15332 213.163269 21138.185547 227.178925 11642.995117 283.241394 109894.523438 301.250488 6206.269043 375.439331 5440.063477 406.293793 66049.265625 544.680298 6062.393555 547.095215 7057.501465 699.969543 5157.749512 717.844971 6751.32373 END IONS BEGIN IONS TITLE=CCMSLIB00017427095 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FUPUDXNKXSFOFB-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427095 SCANS=598 50.580261 6294.555664 51.548962 7203.029297 56.614399 5903.867188 64.875603 8458.920898 67.054832 14817.412109 69.070663 11678.678711 69.803932 7601.699219 70.065804 230177.109375 76.108223 8228.470703 76.780289 8152.165527 79.054703 25954.107422 81.066948 6349.529297 81.070473 75732.65625 82.949127 6568.474121 91.054611 27513.742188 91.1586 7526.875488 92.54808 24161.851562 92.554688 28641.296875 93.070358 67705.804688 95.085854 108034.351562 102.47197 8017.395508 105.070137 87923.742188 107.079018 10614.577148 107.085777 103908.929688 109.101501 78058.09375 115.086708 222732.734375 116.070671 401100.4375 117.069733 25906.84375 119.085602 88103.429688 121.101089 119661.421875 123.116707 34257.5 129.07019 11788.046875 131.085526 84235.054688 133.099182 155230.84375 135.116516 74362.320312 137.133087 16697.259766 143.085114 25804.427734 144.092697 11539.733398 145.100952 106048.523438 147.116577 198772.75 147.128281 11103.474609 149.095703 17219.984375 149.132263 109316.671875 151.111298 24112.677734 151.147705 11824.098633 157.100983 59265.011719 159.116516 198603.234375 159.129013 15255.923828 161.132126 143676.25 163.147614 91434.875 167.280701 7220.540527 171.11644 38571.972656 173.132126 187982.921875 175.147949 54475.285156 177.127914 9933.71875 177.16362 24958.0625 185.13205 51307.808594 187.147522 112203.328125 189.163071 25037.810547 199.147629 52356.234375 200.15538 37223.265625 201.163071 58290.308594 203.179199 29088.333984 213.16304 84567.375 215.178955 33570.949219 227.178787 92099.90625 241.19577 14778.674805 283.209595 11145.28418 283.241364 442163.84375 283.273926 11135.222656 301.252472 19097.980469 318.278656 31221.726562 334.101593 9632.618164 334.144348 7892.842285 380.095184 7648.198242 415.330536 116214.765625 416.262421 5198.592773 416.314606 143935.15625 433.341461 1396701.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427096 PEPMASS=433.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FUPUDXNKXSFOFB-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427096 SCANS=599 62.053532 4427.791992 70.06572 9052.901367 79.054688 5621.70166 81.070396 53047.53125 81.298401 4862.571777 87.055687 16444.078125 91.054512 8803.97168 92.548508 12177.6875 92.554787 17805.107422 93.070297 14787.729492 95.085709 16172.421875 99.25679 5504.185059 105.069832 21727.804688 105.618958 5103.794434 107.08551 16720.054688 109.101418 17075.871094 115.086777 8285.0625 116.03421 7410.456055 116.070557 16922.207031 119.085403 19547.025391 121.101707 26669.705078 123.116631 6496.054688 131.085373 17364.435547 133.060623 148799.890625 133.101318 30525.042969 135.11618 21221.951172 145.100876 21274.570312 147.116455 42019.652344 149.132263 23505.484375 151.111847 5198.828125 152.051544 5483.323242 157.100967 7466.169434 159.11676 47871.664062 161.132095 25072.072266 163.110916 5294.577637 163.148071 16600.576172 170.403976 5848.242676 173.131989 38082.070312 175.147614 27628.892578 177.162949 8055.224121 185.132599 12997.165039 187.147278 23939.755859 199.147766 14758.413086 201.163116 15395.499023 210.82196 6159.245605 213.162903 25680.988281 215.180038 5903.414062 227.179031 17965.164062 283.241302 195026.609375 283.264496 5563.433105 301.251587 22273.869141 433.300568 162006.546875 518.13147 5510.8125 623.022339 5941.167969 831.049438 6162.021484 END IONS BEGIN IONS TITLE=CCMSLIB00017427097 PEPMASS=433.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ornithine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O3/c1-16(29)20-8-9-21-19-7-6-17-15-18(28-14-4-5-23(27)24(30)31)10-12-25(17,2)22(19)11-13-26(20,21)3/h17-23,28H,4-15,27H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=FUPUDXNKXSFOFB-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427097 SCANS=600 52.675228 4591.473633 67.054848 5301.612793 69.070312 7055.589844 70.065781 54056.773438 79.054688 6953.229492 81.070457 23845.164062 87.356903 5378.363281 91.054779 6600.543457 92.552727 28107.257812 93.070236 21544.144531 95.085739 30932.511719 105.070129 38080.511719 107.085373 24004.625 109.101334 20778.259766 115.086708 95656.1875 116.070763 106095.40625 117.069962 10485.675781 119.085709 36564.214844 121.101219 35486.828125 123.116737 8599.793945 131.085236 21836.429688 133.098236 56909.375 135.116608 16995.621094 145.100998 27717.1875 147.116409 58326.515625 149.094894 5957.593262 149.132355 23381.257812 151.111404 6897.029297 157.101242 16942.066406 159.116592 58926.304688 161.132324 32000.929688 163.147888 24052.300781 171.116165 8734.603516 173.132385 61002.871094 175.148193 16493.738281 177.163757 6386.740234 178.021179 4725.350098 185.131943 21862.984375 187.147964 28326.804688 189.164062 5044.999512 199.147629 18820.357422 200.155579 10952.704102 201.163605 17976.597656 202.96991 6521.98291 203.17894 15453.226562 210.428177 5107.15625 213.162979 26817.513672 215.179199 13555.750977 227.17868 48245.695312 283.24118 135391.671875 283.273651 5585.89209 301.250916 11437.78125 318.280701 7619.71875 401.875671 5952.354004 408.282715 6269.619141 415.331573 58056.757812 416.312714 26410.455078 433.341553 273814.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017427098 PEPMASS=452.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=MDOQWJUNNGHJNV-PCHKGGSSSA-N PUBMED=progesterone_b1.mzML:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427098 SCANS=601 50.549889 4230.911621 58.97863 4259.083496 59.380718 4209.460938 59.71917 4979.768066 60.167591 5267.42334 67.054878 8211.90918 69.070534 5773.09375 79.054649 9829.957031 81.070419 50382.875 88.28006 4571.870117 91.054688 11334.022461 92.033272 6909.090332 92.550903 19047.150391 93.070183 29154.978516 95.085953 55112.621094 96.089432 6485.889648 97.10125 6271.36377 104.052979 16494.716797 105.070137 25070.496094 107.085854 43738.894531 109.101433 56733.371094 116.117264 5197.671875 116.68309 5959.526855 117.069473 6494.205566 119.085442 27290.863281 120.042236 4779.604492 121.101151 57351.003906 123.116928 26676.693359 131.085388 16120.204102 133.031937 25839.148438 133.100952 46795.878906 134.104233 9912.392578 135.116592 89837.851562 136.119614 6678.297852 137.131927 9226.374023 138.250793 5703.609375 145.101105 19913.804688 147.116562 66662.929688 149.13237 51007.234375 149.649002 5179.84668 150.058044 93038.617188 150.135483 6860.556641 151.146988 7520.041504 152.053207 27038.527344 156.10289 5545.640137 159.116852 31493.851562 160.119843 13410.248047 161.132721 41299.679688 163.147919 35917.839844 165.16423 11607.820312 166.0495 8090.146484 173.132004 17494.923828 174.135681 6958.508789 175.148438 41422.03125 177.163345 22601.115234 184.399933 5138.855469 185.132401 13693.231445 187.147369 17902.388672 189.163681 42309.066406 191.17926 21255.501953 199.147232 7010.929688 201.163208 12478.75293 203.178818 23320.894531 213.162262 11406.711914 214.654572 5535.231445 215.179321 12651.394531 227.179291 13928.610352 228.183701 6819.624023 229.194199 12537.492188 258.879181 4870.649414 283.241516 61859.917969 284.244537 18146.335938 285.255493 82787.125 432.185974 5383.568848 447.82724 6005.091309 452.318359 142129.734375 END IONS BEGIN IONS TITLE=CCMSLIB00017427099 PEPMASS=452.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=MDOQWJUNNGHJNV-PCHKGGSSSA-N PUBMED=progesterone_b1.mzML:scan:2204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427099 SCANS=602 50.257462 916491.0625 52.976681 38020.84375 55.054951 167284.5625 56.050339 321308.6875 59.45266 55169.230469 67.05497 485349.65625 69.070396 174974.625 73.011101 81760.773438 78.957176 49979.207031 79.054657 313812.0 81.070442 2030774.0 81.074593 44262.191406 83.086037 457852.8125 90.029213 58922.515625 90.031883 63565.429688 90.037643 2898902.5 90.04187 37527.484375 91.054863 324541.375 92.548767 170832.328125 92.554764 103298.875 93.070282 1160278.625 94.634064 57599.609375 95.079674 85416.867188 95.085876 2641960.5 95.090378 48983.308594 95.092117 52350.507812 97.101509 308106.84375 100.021759 769035.0 101.945473 54537.820312 104.052963 547566.1875 105.070061 739370.125 107.08567 1540745.0 107.091331 39175.546875 109.101387 1695198.125 109.422081 58713.867188 111.116402 65288.746094 113.077728 64858.398438 115.111519 53410.140625 117.069809 63466.816406 118.032181 1304562.375 119.085472 956693.5625 121.092117 70955.132812 121.101181 2069579.5 123.116798 1052234.25 132.047592 1366084.5 133.031601 813756.125 133.100983 917661.125 135.106125 88278.304688 135.116638 2285075.0 137.132065 462003.46875 145.100647 118875.804688 147.116592 1132428.625 149.119507 63336.894531 149.132217 3252688.5 149.144547 89347.179688 150.058075 6706496.5 151.147385 114918.421875 159.117035 172542.578125 161.132141 1541443.0 161.144958 98758.726562 163.147766 1872151.75 165.163864 72336.226562 171.222809 53672.507812 173.132217 148379.21875 175.135681 39050.605469 175.147766 2600070.5 175.163315 120212.601562 177.163559 648301.6875 187.147812 162748.40625 189.163391 2216919.25 189.181015 61155.03125 191.17894 110356.007812 201.163757 318873.6875 203.179123 1614034.125 215.179077 331653.0 217.194473 203084.375 229.195007 347267.4375 243.210022 135985.515625 259.240997 318144.375 274.721436 64677.75 285.256866 2792955.75 452.318115 17297894.0 452.44809 119591.335938 END IONS BEGIN IONS TITLE=CCMSLIB00017427100 PEPMASS=452.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H45NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-23,27-28H,5-15H2,1-4H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=MDOQWJUNNGHJNV-PCHKGGSSSA-N PUBMED=progesterone_b1.mzML:scan:2105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427100 SCANS=603 50.25745 280790.5625 53.49601 24024.185547 55.054981 82664.929688 56.05035 147100.109375 61.494389 24412.582031 67.054916 195171.203125 69.07058 71985.0625 70.101357 25074.416016 73.011147 38023.296875 79.054703 154239.265625 81.070427 755152.8125 83.086021 195773.65625 90.02919 39711.304688 90.037666 1631023.0 90.042297 27998.771484 91.054626 88125.070312 92.547401 54803.378906 92.552933 149867.578125 93.07032 442683.28125 95.085907 930855.4375 97.101341 73372.59375 100.021843 471966.5 104.053131 71618.9375 105.070137 208212.71875 106.655724 28688.4375 107.085739 515699.46875 108.498596 29373.044922 109.101448 587539.75 111.341049 30167.265625 118.032219 553103.875 119.085587 320836.875 120.287247 34234.222656 121.101158 679499.0625 123.116791 322764.21875 124.961098 33854.328125 132.047592 662677.9375 133.031616 138455.03125 133.101044 402607.78125 135.116669 752734.1875 137.131805 85790.382812 145.100998 81626.070312 147.116379 371234.375 149.120972 61016.734375 149.132263 857531.9375 149.144272 35888.699219 150.05809 2300475.75 151.061646 33196.507812 151.147827 42416.832031 159.116272 73107.414062 161.132248 439852.1875 163.14769 556317.9375 163.160309 57239.6875 173.132263 65667.585938 175.133255 53651.652344 175.147781 875005.75 177.163208 254277.109375 187.148163 52347.585938 189.163513 505654.46875 201.163986 82072.140625 203.179016 408446.0 215.178955 111789.617188 217.194901 64941.832031 229.192719 66975.945312 243.210358 35182.757812 259.24173 93041.976562 283.242065 127687.890625 284.244324 33445.242188 285.256958 658430.8125 285.288086 49009.753906 367.794861 32211.482422 392.298584 37718.632812 452.318176 5424719.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427101 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=XEMKCWKBIZXOII-VJOILFJRSA-N PUBMED=progesterone_b1.mzML:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427101 SCANS=604 50.700809 954426.375 55.055 1510688.25 67.055008 3803659.5 69.070473 1804259.625 79.054764 3177692.75 81.070396 12948844.0 83.08593 3273303.0 91.054688 2537729.75 92.548622 1563796.5 92.554916 1752726.875 93.070312 8837144.0 95.085953 19962268.0 97.101486 2115395.0 105.070023 5670387.5 107.079033 963414.4375 107.085716 12552903.0 108.044388 1750217.0 109.101357 13211720.0 110.060028 824938.625 117.069977 943809.125 117.360817 579617.9375 119.085587 7081332.5 121.101173 14201592.0 123.116783 7373701.0 131.08522 967178.125 133.091354 788328.5 133.101074 9386947.0 135.106033 769105.1875 135.116623 21993404.0 136.039154 18572250.0 136.048935 425365.75 137.13237 4022643.75 145.100845 1521652.0 147.116531 12789335.0 149.132263 21382074.0 151.147583 3088360.0 154.049561 53765008.0 159.117111 1715300.5 161.132263 12391274.0 163.147705 11885963.0 165.163605 2361766.75 173.131714 1128546.5 175.147781 17304092.0 177.163544 6701270.5 180.064743 869190.3125 187.14711 1702780.0 189.163376 16941026.0 191.178772 2886433.25 196.677643 499258.8125 201.163696 2686799.5 203.17894 8922395.0 207.152298 489504.34375 215.17981 3690399.0 217.194763 2242887.25 229.194321 3342563.25 243.209824 1072557.25 259.241669 2396322.5 264.164276 663033.0625 285.256866 40636860.0 303.266785 1954995.375 319.252411 660050.625 456.309509 17235644.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427102 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=XEMKCWKBIZXOII-VJOILFJRSA-N PUBMED=progesterone_b1.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427102 SCANS=605 50.701031 2365822.0 51.279419 896412.75 54.773911 685693.875 55.054932 3032772.5 67.054993 7115969.0 69.040268 766700.375 69.070518 2484837.25 76.787399 732716.4375 79.054749 5395735.0 81.07045 29424168.0 81.07515 610845.0 83.085983 7378796.0 91.054642 3395633.5 92.551537 4931279.5 93.07032 17974284.0 95.079697 861194.8125 95.085938 37063780.0 95.091026 778127.8125 95.092117 1366932.5 97.101547 4827923.0 103.767326 1039824.8125 105.070107 10028908.0 107.085777 23501360.0 107.091843 512323.65625 107.093147 956621.125 108.044533 3232724.0 109.094238 1595421.625 109.101372 23545706.0 110.060364 979798.8125 111.117233 859550.625 119.085571 13380676.0 121.101273 27660714.0 123.116722 12896964.0 124.289291 837361.375 131.085037 1447125.125 133.101257 14366162.0 135.106033 1187228.375 135.116669 32256474.0 135.127365 849798.1875 136.039078 28045928.0 137.132156 6395804.5 145.101212 1569953.875 147.116684 17531628.0 149.132309 49741512.0 149.144562 1686403.25 151.148026 3126555.25 154.049591 93511256.0 159.068024 907763.4375 159.116562 2354951.5 161.132233 24451088.0 161.144928 1579735.875 163.147751 25577910.0 173.132111 1727885.625 175.147827 39596008.0 175.163223 1954205.75 177.163361 11474675.0 189.145752 969334.5625 189.150467 603726.4375 189.163452 36060732.0 191.178818 1057542.25 199.074997 789234.6875 201.163559 3392081.25 203.178925 23900582.0 215.179214 4471149.0 217.195007 2079035.375 229.194382 4779484.5 243.210983 1735867.375 243.538452 883098.8125 259.241577 8899387.0 283.04538 862749.125 285.25708 79655920.0 303.268311 1736977.5 314.206451 811482.125 456.309845 39033360.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427103 PEPMASS=456.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=XEMKCWKBIZXOII-VJOILFJRSA-N PUBMED=progesterone_b1.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427103 SCANS=606 50.700981 1428295.5 51.724079 240623.09375 55.055092 1046557.6875 62.798859 256128.59375 66.83252 278126.90625 67.054932 3955387.5 69.070381 1084174.5 79.054832 3046457.5 81.065498 492432.375 81.070427 14716689.0 81.074623 246185.765625 81.075333 388574.0625 83.086052 3794571.75 91.054657 2127384.25 92.548767 1309478.0 92.555153 762571.9375 93.070297 9586188.0 95.085922 18634092.0 95.090691 324052.25 95.092163 494575.15625 97.101509 2123745.5 105.07016 5435473.5 107.085777 12006665.0 108.044388 834748.6875 109.101387 14572111.0 109.108841 760181.75 110.05999 969574.625 111.116867 545672.875 117.069611 423650.1875 119.085693 6325581.0 119.094139 346182.09375 121.092072 379578.375 121.101219 16452538.0 121.110237 381862.1875 123.116882 9600598.0 123.125816 540822.0625 131.085571 828021.25 133.101105 7701292.0 135.105896 504683.5 135.116638 21050250.0 135.127213 398640.46875 136.039078 14435859.0 136.049637 425994.96875 137.132446 4069972.25 145.100876 1423202.75 147.116608 10076557.0 147.12822 481556.96875 149.024323 326121.9375 149.132263 29805012.0 151.147858 1748285.25 154.049606 51194428.0 156.902634 301697.90625 159.116272 1508165.625 161.118591 394467.90625 161.132248 12726922.0 163.14772 15154932.0 163.161667 452233.0 165.163498 577575.0 173.132507 1342426.875 175.147766 25943666.0 177.163406 8400602.0 187.147949 1181414.75 189.15036 486712.875 189.163422 19729794.0 189.181076 662439.75 191.178894 1030793.125 195.397278 328350.59375 201.163391 2357629.25 203.159332 530924.3125 203.179123 15859023.0 203.198624 420836.1875 205.950043 317755.1875 211.081284 300186.5625 215.179184 3742729.75 217.194397 2202303.75 229.194458 4127429.75 243.209488 1826089.625 243.729233 312074.15625 259.241547 5335291.0 285.256958 55063548.0 303.26709 1120600.0 317.275299 365310.125 456.309509 30011134.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427104 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-ASA_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H41NO4/c1-16(29-24-14-17(26(32)33)4-9-25(24)31)21-7-8-22-20-6-5-18-15-19(30)10-12-27(18,2)23(20)11-13-28(21,22)3/h4,9,14,16,18-23,29-31H,5-8,10-13,15H2,1-3H3,(H,32,33)/t16?,18?,19-,20+,21-,22+,23+,27+,28-/m1/s1 INCHIAUX=XEMKCWKBIZXOII-VJOILFJRSA-N PUBMED=progesterone_b1.mzML:scan:2394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427104 SCANS=607 50.700981 2616880.25 52.47382 645573.875 55.054958 2404101.25 58.67786 697796.625 67.054932 5586776.5 69.070442 2799344.75 69.495079 863157.875 79.054871 4761241.0 80.049873 888307.0 81.070412 27880698.0 83.086037 5271647.0 91.054588 3849276.25 92.547882 2104043.25 92.554329 3578103.75 93.070251 16388684.0 95.049667 868054.5 95.085899 33646400.0 97.101402 3436940.75 104.838173 833761.375 105.070213 8590549.0 107.085747 23655500.0 108.044594 6191639.5 109.101379 22830656.0 109.651657 807324.0 110.06031 1837132.25 111.117508 1112933.125 119.085648 10674113.0 121.101158 28271950.0 123.116829 16232221.0 123.125702 1060016.875 131.084915 1156340.375 133.100998 12262826.0 135.106186 937769.5625 135.116623 32612256.0 136.039062 58387936.0 136.049911 1523229.75 137.131897 6458014.0 145.100311 2199189.25 147.116531 17767258.0 149.132233 46646836.0 149.144501 1483249.75 151.147964 2732298.0 154.049545 186671216.0 159.116272 1918744.25 161.132126 21293602.0 163.14772 21789550.0 165.162781 935648.1875 173.132645 1360910.125 175.147736 34295000.0 177.163101 10257212.0 187.147964 2543787.75 189.163467 30893756.0 191.178818 1162544.75 196.646286 925516.5 201.162979 4737251.0 203.179184 24656614.0 215.179138 5340207.0 217.194489 1500471.375 229.194946 7876896.5 243.210342 2133997.25 257.062775 1060701.625 257.227112 1174004.625 259.241119 6211336.5 272.566833 1006406.9375 273.158447 942875.1875 285.231567 634365.125 285.256897 61603272.0 441.408173 948273.0 456.309448 48519020.0 456.376129 1186478.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427105 PEPMASS=447.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=HSHOZISYQYCBNR-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427105 SCANS=608 67.054703 16084.611328 69.070389 13603.077148 79.054802 29652.136719 80.275078 6295.508789 81.066238 7681.242676 81.070419 118681.40625 83.085747 7786.959473 84.044891 122929.570312 84.080948 23087.148438 89.341927 5537.117188 90.694107 5395.532227 91.054443 26502.101562 92.548401 13499.598633 92.55484 20045.648438 93.070213 61079.226562 94.005127 5398.194336 95.085777 74267.390625 97.101059 16186.867188 101.070747 25739.376953 101.076591 5719.126465 102.055313 7173.020508 103.174309 6120.06543 105.070023 99305.515625 107.085663 93364.554688 109.10125 70096.671875 111.827957 10793.393555 117.069931 28367.216797 119.085548 104472.914062 121.093193 7928.010742 121.101067 113475.460938 123.116867 35661.816406 125.09552 6660.00293 128.061829 6318.883301 129.069275 7607.508789 130.049698 683047.6875 130.058502 10363.660156 130.0858 45567.019531 131.08522 76882.234375 133.091492 11272.125977 133.100967 173276.875 135.116608 73977.257812 137.095428 7787.902832 137.131927 16345.977539 143.08461 20051.925781 144.092422 8397.165039 145.100906 96156.203125 146.854645 5943.375488 147.076096 638471.625 147.086563 12087.485352 147.116425 218773.0 149.095627 14995.991211 149.132172 98681.429688 151.11116 14822.458984 151.147827 6326.428711 153.845917 6319.814453 157.101227 40140.515625 159.116486 222511.953125 161.132111 124871.90625 163.110489 6106.609375 163.14772 92927.460938 171.117081 30957.355469 173.131958 208153.703125 175.147522 84675.171875 177.126953 8576.673828 177.162537 15578.503906 185.132233 43905.140625 186.138367 8692.337891 187.147751 118303.757812 189.163345 37823.902344 196.315735 7363.007812 199.147766 68603.210938 200.156067 29718.011719 201.163437 81190.484375 203.179092 30568.009766 213.163116 99202.429688 215.178711 43050.199219 227.178574 93894.953125 228.184753 8280.143555 241.19368 13993.883789 255.209366 9033.386719 257.225616 15851.160156 283.24115 583421.6875 283.266968 7810.790527 283.274109 12861.881836 294.523804 6133.402832 301.250275 31998.394531 401.313446 10633.24707 429.342621 15622.412109 447.318329 1695649.375 489.795959 6540.879395 559.660583 7215.166016 617.492126 7584.863281 657.244385 6419.729004 739.398865 8013.29541 END IONS BEGIN IONS TITLE=CCMSLIB00017427106 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=HSHOZISYQYCBNR-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427106 SCANS=609 62.36945 4866.230957 81.070267 17549.230469 84.081131 23419.845703 87.109032 5447.679199 92.552353 21680.175781 93.070213 6871.912109 95.085617 4780.567871 99.924263 5525.53125 105.069763 8622.229492 119.08535 9461.160156 121.100883 14961.874023 130.086334 34900.621094 131.086197 6548.794434 133.10112 15670.146484 135.116669 7571.561035 138.071793 5529.928223 145.100922 7790.078125 147.112686 51429.855469 148.168747 5111.000488 149.02298 12286.504883 149.132233 9650.456055 157.100143 5539.425293 159.116592 13825.332031 161.132095 14679.466797 161.58873 5917.723145 173.132126 21517.242188 175.147964 9251.995117 187.147598 10100.181641 201.162949 8235.160156 209.251907 5556.951172 213.163666 10733.152344 215.180344 5486.057129 227.179123 8052.833496 247.573792 5036.392578 266.343781 5646.879395 283.241852 74715.492188 301.250671 7154.286133 333.620453 5791.90332 395.565582 5585.319824 425.850525 5232.561035 429.347504 5559.186035 430.325256 6950.454102 447.356812 201179.15625 717.909119 6647.084473 839.225037 6048.476562 END IONS BEGIN IONS TITLE=CCMSLIB00017427107 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCCN)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-24(25(31)32)6-4-5-15-28)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=HSHOZISYQYCBNR-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427107 SCANS=610 51.14489 3971.767578 54.003529 4926.325684 56.438641 5317.129395 65.068817 4346.803711 67.054771 5001.284668 79.05471 7972.722656 81.070427 30423.539062 84.081352 63812.761719 90.068527 5093.055664 91.054466 7861.166992 92.55162 23010.810547 93.070389 25553.679688 95.085876 27218.414062 105.070053 24235.447266 107.085709 29486.568359 109.101418 21251.302734 119.085587 31918.521484 121.100922 30073.416016 123.11689 8491.470703 124.087097 10348.634766 127.662491 4586.178711 129.101929 11732.522461 130.076813 7849.012207 130.086166 90293.070312 131.085312 28284.628906 133.101089 56036.574219 135.116486 17333.78125 143.085464 5810.051758 145.100922 28753.496094 147.112488 145509.578125 149.095566 5985.286621 149.132187 34020.660156 157.101257 14967.493164 159.11676 63800.992188 161.132507 27371.478516 163.14769 21856.400391 171.116196 10408.404297 173.13205 58736.007812 175.148529 17576.318359 176.841873 5720.421875 185.13266 22143.59375 187.148087 44817.285156 189.163696 11170.52832 199.148361 14095.007812 200.154678 9404.77832 201.163696 15159.642578 203.179703 8350.594727 213.163681 30890.648438 215.179413 20317.175781 224.029404 5713.751465 227.179352 38522.605469 272.057983 5212.239258 283.241516 138119.921875 301.251343 5981.830566 352.220734 5756.364746 447.29248 9078.428711 447.356812 268336.5 447.420105 8493.824219 END IONS BEGIN IONS TITLE=CCMSLIB00017427108 PEPMASS=447.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=ODTVXQZILJKIAV-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427108 SCANS=611 67.054703 16084.611328 69.070389 13603.077148 79.054802 29652.136719 80.275078 6295.508789 81.066238 7681.242676 81.070419 118681.40625 83.085747 7786.959473 84.044891 122929.570312 84.080948 23087.148438 89.341927 5537.117188 90.694107 5395.532227 91.054443 26502.101562 92.548401 13499.598633 92.55484 20045.648438 93.070213 61079.226562 94.005127 5398.194336 95.085777 74267.390625 97.101059 16186.867188 101.070747 25739.376953 101.076591 5719.126465 102.055313 7173.020508 103.174309 6120.06543 105.070023 99305.515625 107.085663 93364.554688 109.10125 70096.671875 111.827957 10793.393555 117.069931 28367.216797 119.085548 104472.914062 121.093193 7928.010742 121.101067 113475.460938 123.116867 35661.816406 125.09552 6660.00293 128.061829 6318.883301 129.069275 7607.508789 130.049698 683047.6875 130.058502 10363.660156 130.0858 45567.019531 131.08522 76882.234375 133.091492 11272.125977 133.100967 173276.875 135.116608 73977.257812 137.095428 7787.902832 137.131927 16345.977539 143.08461 20051.925781 144.092422 8397.165039 145.100906 96156.203125 146.854645 5943.375488 147.076096 638471.625 147.086563 12087.485352 147.116425 218773.0 149.095627 14995.991211 149.132172 98681.429688 151.11116 14822.458984 151.147827 6326.428711 153.845917 6319.814453 157.101227 40140.515625 159.116486 222511.953125 161.132111 124871.90625 163.110489 6106.609375 163.14772 92927.460938 171.117081 30957.355469 173.131958 208153.703125 175.147522 84675.171875 177.126953 8576.673828 177.162537 15578.503906 185.132233 43905.140625 186.138367 8692.337891 187.147751 118303.757812 189.163345 37823.902344 196.315735 7363.007812 199.147766 68603.210938 200.156067 29718.011719 201.163437 81190.484375 203.179092 30568.009766 213.163116 99202.429688 215.178711 43050.199219 227.178574 93894.953125 228.184753 8280.143555 241.19368 13993.883789 255.209366 9033.386719 257.225616 15851.160156 283.24115 583421.6875 283.266968 7810.790527 283.274109 12861.881836 294.523804 6133.402832 301.250275 31998.394531 401.313446 10633.24707 429.342621 15622.412109 447.318329 1695649.375 489.795959 6540.879395 559.660583 7215.166016 617.492126 7584.863281 657.244385 6419.729004 739.398865 8013.29541 END IONS BEGIN IONS TITLE=CCMSLIB00017427109 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=ODTVXQZILJKIAV-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427109 SCANS=612 62.36945 4866.230957 81.070267 17549.230469 84.081131 23419.845703 87.109032 5447.679199 92.552353 21680.175781 93.070213 6871.912109 95.085617 4780.567871 99.924263 5525.53125 105.069763 8622.229492 119.08535 9461.160156 121.100883 14961.874023 130.086334 34900.621094 131.086197 6548.794434 133.10112 15670.146484 135.116669 7571.561035 138.071793 5529.928223 145.100922 7790.078125 147.112686 51429.855469 148.168747 5111.000488 149.02298 12286.504883 149.132233 9650.456055 157.100143 5539.425293 159.116592 13825.332031 161.132095 14679.466797 161.58873 5917.723145 173.132126 21517.242188 175.147964 9251.995117 187.147598 10100.181641 201.162949 8235.160156 209.251907 5556.951172 213.163666 10733.152344 215.180344 5486.057129 227.179123 8052.833496 247.573792 5036.392578 266.343781 5646.879395 283.241852 74715.492188 301.250671 7154.286133 333.620453 5791.90332 395.565582 5585.319824 425.850525 5232.561035 429.347504 5559.186035 430.325256 6950.454102 447.356812 201179.15625 717.909119 6647.084473 839.225037 6048.476562 END IONS BEGIN IONS TITLE=CCMSLIB00017427110 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-24,29H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=ODTVXQZILJKIAV-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427110 SCANS=613 51.14489 3971.767578 54.003529 4926.325684 56.438641 5317.129395 65.068817 4346.803711 67.054771 5001.284668 79.05471 7972.722656 81.070427 30423.539062 84.081352 63812.761719 90.068527 5093.055664 91.054466 7861.166992 92.55162 23010.810547 93.070389 25553.679688 95.085876 27218.414062 105.070053 24235.447266 107.085709 29486.568359 109.101418 21251.302734 119.085587 31918.521484 121.100922 30073.416016 123.11689 8491.470703 124.087097 10348.634766 127.662491 4586.178711 129.101929 11732.522461 130.076813 7849.012207 130.086166 90293.070312 131.085312 28284.628906 133.101089 56036.574219 135.116486 17333.78125 143.085464 5810.051758 145.100922 28753.496094 147.112488 145509.578125 149.095566 5985.286621 149.132187 34020.660156 157.101257 14967.493164 159.11676 63800.992188 161.132507 27371.478516 163.14769 21856.400391 171.116196 10408.404297 173.13205 58736.007812 175.148529 17576.318359 176.841873 5720.421875 185.13266 22143.59375 187.148087 44817.285156 189.163696 11170.52832 199.148361 14095.007812 200.154678 9404.77832 201.163696 15159.642578 203.179703 8350.594727 213.163681 30890.648438 215.179413 20317.175781 224.029404 5713.751465 227.179352 38522.605469 272.057983 5212.239258 283.241516 138119.921875 301.251343 5981.830566 352.220734 5756.364746 447.29248 9078.428711 447.356812 268336.5 447.420105 8493.824219 END IONS BEGIN IONS TITLE=CCMSLIB00017427111 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=CLJDTCDBGSQPPU-AHIAAPOYSA-N PUBMED=progesterone_b1.mzML:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427111 SCANS=614 66.593773 4829.234375 66.700241 5190.225586 67.054932 6325.89502 69.113792 4519.57666 72.081573 45788.285156 79.054642 18252.900391 81.070442 206095.78125 91.054741 9102.857422 92.550667 36517.3125 93.070236 25120.255859 95.085854 31693.822266 97.10157 6730.546387 105.070122 29680.349609 107.086021 29553.394531 109.101318 23765.921875 117.069183 6132.987793 118.086258 79421.132812 119.085426 19256.992188 121.101173 27104.851562 123.116913 13555.097656 129.102097 147894.78125 129.10907 3349.751953 129.296524 4749.361816 131.085327 15979.380859 133.10051 26293.169922 135.116455 24392.734375 139.618042 5045.841797 145.100906 23105.333984 147.116577 32207.501953 149.131989 18612.505859 157.09726 21574.302734 159.116318 24653.425781 161.132034 28216.390625 173.132294 35612.464844 175.107376 196929.734375 175.148117 30389.291016 185.132034 5008.521484 187.147491 42734.863281 189.163483 23129.957031 189.984131 6113.353027 199.147278 8030.106934 201.163361 19343.109375 213.163025 13425.578125 215.178619 14861.387695 217.195374 10866.745117 227.178757 18386.335938 257.225952 7378.419434 283.241272 280647.3125 301.251801 16726.25 350.969543 5368.433105 451.17804 5814.183594 475.353363 18110.943359 END IONS BEGIN IONS TITLE=CCMSLIB00017427112 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=CLJDTCDBGSQPPU-AHIAAPOYSA-N PUBMED=progesterone_b1.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427112 SCANS=615 67.055122 8692.080078 72.081467 81908.992188 79.054718 16618.013672 81.070419 81402.601562 83.085762 8458.074219 91.054558 16677.458984 92.549553 25985.587891 93.070374 46674.0 93.912323 5953.535645 95.085854 62002.765625 105.070251 67169.625 107.08577 59187.074219 109.101349 44674.304688 117.069847 13873.958984 118.086327 138378.359375 118.094757 6377.134277 119.085602 63299.757812 121.101311 69524.0 123.116913 21798.794922 129.102188 350855.15625 129.111984 11769.75 131.085205 56015.59375 133.100922 127378.820312 135.116592 51739.546875 137.096527 5651.187988 137.132614 9839.580078 143.085175 16699.919922 145.100861 57785.054688 145.663773 5291.189941 147.116577 122757.289062 149.096161 15721.320312 149.132385 70865.101562 151.11142 10779.112305 157.097549 60626.367188 158.09285 6586.321777 158.108261 5589.324219 159.116653 142921.953125 161.132324 92226.164062 163.147568 40458.945312 165.16362 7717.34668 171.116425 21502.052734 173.132339 114368.820312 175.107361 653208.375 175.147461 40448.589844 177.164108 10781.241211 185.132568 31819.421875 187.147781 74473.210938 189.163391 20084.615234 199.147736 30428.941406 200.155807 24988.199219 201.163589 47166.964844 203.179794 23588.271484 213.163437 69591.515625 215.17804 31046.732422 227.178879 108175.890625 235.841797 5998.095703 241.193954 7319.318848 283.20929 7230.987793 283.241425 368700.375 283.273346 8987.886719 301.25174 13973.65625 330.27829 8163.116211 475.352325 785982.3125 696.592773 6789.007812 719.200073 7015.054199 845.74469 7691.399902 909.260071 7653.716797 END IONS BEGIN IONS TITLE=CCMSLIB00017427113 PEPMASS=475.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H46N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-19-10-12-27(4)18(14-19)6-7-20-22-9-8-21(17(3)31)28(22,5)13-11-23(20)27/h16,18-23,25,29H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t18?,19?,20-,21+,22-,23-,25-,27-,28+/m0/s1 INCHIAUX=CLJDTCDBGSQPPU-AHIAAPOYSA-N PUBMED=progesterone_b1.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427113 SCANS=616 71.580612 4103.810547 72.081306 12788.504883 73.498802 4387.552246 79.054764 6627.748047 81.070358 48046.289062 84.081093 7409.008789 92.547859 7134.202148 92.553146 18604.283203 93.07003 8750.396484 95.085808 14284.75 105.070084 6071.611328 109.101303 7357.298828 118.086311 23623.785156 119.085716 9853.535156 121.101738 8010.05127 123.116348 5958.889648 129.102127 54844.992188 131.084351 4741.3125 133.101013 16656.482422 142.634262 5034.260742 145.101028 9269.351562 147.11618 10449.776367 153.562546 5410.24707 157.097183 10682.527344 159.116547 16182.792969 161.131836 13372.444336 163.148178 5919.914551 173.132568 13550.878906 175.107437 87328.429688 175.147858 16959.107422 187.147873 14575.832031 198.362442 5416.409668 201.163574 5345.116699 213.163666 8589.397461 215.17984 7684.462402 217.192596 6605.178223 227.748047 4871.52002 252.978561 5909.540527 283.240997 112359.078125 301.25235 13100.347656 350.540253 5426.962891 358.324127 6029.108887 364.319183 13659.904297 458.355042 6492.444824 475.398468 199365.71875 596.097473 5832.92627 END IONS BEGIN IONS TITLE=CCMSLIB00017427114 PEPMASS=420.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=DBKMABOHSFOJOR-KLIVRNJASA-N PUBMED=progesterone_b1.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427114 SCANS=617 50.732101 56062.121094 55.05497 209307.875 56.050129 249261.0 67.054863 646013.1875 69.070267 255096.765625 71.049568 69562.867188 73.011337 82503.21875 79.05468 465373.75 81.070427 2398969.25 83.086098 772453.0 85.623871 75225.515625 87.01799 78049.125 90.037621 3081787.75 91.054588 352988.625 92.554062 288548.46875 93.07029 1491849.625 95.07972 102875.585938 95.085892 3255702.25 95.091171 50334.292969 95.092209 105976.203125 95.225456 69015.195312 97.101402 290562.34375 100.021606 97429.296875 104.03849 75393.46875 105.070183 875425.625 107.085762 1771403.375 109.101357 2355080.0 109.108887 99935.132812 111.117043 122710.234375 117.069527 93650.367188 118.032127 5271152.0 118.086456 84715.507812 119.085503 1026507.0 121.101143 2617391.25 121.108101 75486.96875 123.11673 1435908.0 131.08551 196724.125 133.101044 1242506.625 133.854156 81195.140625 135.106201 100082.851562 135.116531 3187391.25 137.132263 584891.75 145.100677 267550.03125 147.116501 1560938.875 149.11972 80998.046875 149.132248 4369968.5 149.144485 167979.921875 151.148376 212707.0 159.116592 370988.625 161.132126 1899437.25 161.145065 137757.421875 163.136932 70744.164062 163.147736 2528769.0 165.163406 80620.28125 173.132019 171328.109375 175.147766 4909328.0 177.163254 1209103.5 187.148056 237935.0 189.163391 2530186.0 191.17952 122612.757812 201.162964 512955.03125 203.179108 2305089.25 215.179153 727868.1875 217.195038 239847.46875 220.46283 72796.523438 229.194763 668694.6875 243.21019 145200.453125 259.241669 1050831.125 283.241089 229891.21875 285.256836 8314851.0 303.267273 216174.859375 349.254517 116014.804688 375.27121 111014.359375 392.296844 1236189.875 419.211273 85305.445312 420.291962 8570993.0 420.336761 364874.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017427115 PEPMASS=420.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=DBKMABOHSFOJOR-KLIVRNJASA-N PUBMED=progesterone_b1.mzML:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427115 SCANS=618 67.05497 295604.25 69.070236 78622.148438 70.065727 567304.9375 71.068993 151199.953125 71.198448 58106.433594 72.08139 535876.625 79.054863 184269.53125 81.066116 102241.929688 81.070419 1367155.125 82.073776 118404.570312 83.086189 412127.65625 84.089088 94488.867188 90.037643 827971.5625 91.054604 141218.453125 92.550484 360932.90625 93.070251 766293.75 94.07325 100045.0 95.085899 1531956.375 96.089073 247045.015625 97.101448 226034.875 102.779358 61868.953125 105.070053 349028.46875 107.085716 894318.0625 108.088547 77508.914062 109.101303 1123703.75 110.104713 148891.5625 116.07077 1470700.0 116.989258 56089.074219 117.074081 645391.0 118.032181 1652658.875 118.07531 168435.4375 118.086327 1247973.625 119.085449 451739.3125 121.101143 1244631.875 122.104172 146960.546875 123.108437 86267.226562 123.116791 916646.1875 124.120468 107854.453125 133.101013 592555.0 134.104828 63886.058594 135.116592 1726968.0 136.119949 223068.59375 137.132385 417292.8125 147.116501 931430.75 148.119843 147801.5 149.122772 95354.554688 149.132248 2627960.0 150.135834 345969.625 151.148224 153629.890625 159.116547 89575.140625 161.132187 1191060.125 162.135757 145562.78125 163.147919 1223976.125 164.151062 105105.179688 173.131561 119459.84375 175.136078 41224.882812 175.147827 1932344.375 175.163239 119697.015625 176.151001 171081.3125 177.16452 509051.90625 178.166962 75095.132812 187.147491 106063.359375 189.163406 1939341.0 190.166763 213667.84375 191.169312 94731.15625 201.163513 192781.78125 203.17926 1126137.0 204.18132 77987.226562 205.326584 57532.042969 215.179062 315445.8125 217.194687 102621.445312 229.194519 370582.09375 243.210663 129195.8125 259.242401 375811.5 285.256897 3709760.75 286.261749 88903.671875 287.263306 144192.59375 392.296478 174893.96875 412.999298 69270.273438 420.209961 78864.46875 420.289856 3557230.75 420.3396 17653196.0 458.604736 73734.554688 784.148987 66371.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017427116 PEPMASS=420.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine thiolactone_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO2S/c1-15(26-22-10-13-29-23(22)28)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=DBKMABOHSFOJOR-KLIVRNJASA-N PUBMED=progesterone_b1.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427116 SCANS=619 55.054958 184586.96875 56.050259 257138.40625 56.83136 97562.820312 57.25584 89007.960938 67.054932 528688.9375 68.537956 107955.703125 69.070427 319463.28125 74.206642 87374.335938 76.605522 121447.625 79.054649 345944.90625 81.070419 2457117.75 83.086037 666833.5625 84.852989 95467.515625 90.037643 3002186.75 91.054581 371427.3125 92.552429 629503.4375 93.070267 1404847.375 95.085899 3102543.0 97.101387 313341.65625 97.414291 120997.992188 105.069962 833500.9375 107.085693 2056894.5 109.101303 2238154.0 110.415543 113923.890625 111.117126 131989.8125 116.070557 129876.289062 118.032181 5480544.5 118.039001 86445.125 118.086273 137999.84375 119.08564 1111753.75 121.10128 2797365.5 123.116837 1427925.75 133.100998 1219424.75 135.116669 3137845.25 137.132385 728552.9375 145.100952 260743.15625 147.116486 1465713.375 149.132233 4496828.0 151.147934 378537.46875 159.116699 222216.515625 161.132126 2439488.0 163.147751 2537981.25 175.135971 80350.492188 175.147781 3935547.5 175.163147 223920.34375 177.163116 976606.8125 189.163635 3607933.0 189.180908 130866.085938 201.163879 393927.65625 203.179016 2474172.5 203.196869 192187.71875 207.23172 103707.265625 215.179138 548996.0 217.193436 264267.75 220.676834 101222.40625 229.194321 625895.6875 243.209534 151841.609375 246.932938 102865.75 259.242188 752641.9375 261.109253 107096.882812 285.256897 8290954.5 303.268341 230206.65625 326.705261 117888.601562 349.732117 115922.84375 392.297363 865611.6875 420.291718 8201021.0 420.340973 981618.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017427117 PEPMASS=433.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H40N2O4/c1-14(28)18-6-7-19-17-5-4-15-12-16(27-21(23(30)31)13-22(26)29)8-10-24(15,2)20(17)9-11-25(18,19)3/h15-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t15?,16?,17-,18+,19-,20-,21?,24-,25+/m0/s1 INCHIAUX=MOIAZMLHVZWYFG-VKNHFYFMSA-N PUBMED=progesterone_b1.mzML:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427117 SCANS=620 63.034889 4693.397461 68.403053 4732.530273 71.002983 4851.584961 71.627007 5112.367188 74.024246 10579.288086 79.054733 12138.107422 81.07045 73636.09375 85.594017 4774.690918 87.055817 43344.683594 88.03981 5941.892578 91.054573 17233.556641 92.54982 17010.904297 93.070229 37136.140625 95.085823 55842.167969 102.055107 12558.774414 105.070053 59944.941406 107.08564 42468.65625 109.101181 41851.199219 116.03389 15300.928711 117.070007 6060.312012 119.085617 50257.230469 121.10128 50460.644531 123.116631 18799.583984 131.085556 40811.820312 133.060577 397152.34375 133.101013 101261.679688 135.11676 30893.623047 143.084641 12312.975586 144.092743 6414.112793 145.101089 47609.980469 147.116577 102177.984375 147.127228 3446.765137 148.075974 18104.939453 149.132355 74065.351562 157.100998 21180.261719 158.954224 5769.371094 159.075882 9304.972656 159.116653 112219.445312 161.132263 78630.671875 162.054413 10417.493164 163.148026 38597.585938 165.164642 5747.576172 171.08017 22371.541016 171.11644 16015.487305 173.132202 98947.976562 175.147827 44875.675781 177.163864 10477.297852 185.132111 21392.611328 187.147598 58903.132812 189.16362 19675.939453 199.147858 33381.949219 200.156067 11845.327148 201.163727 30288.603516 203.179474 18876.546875 204.064865 13535.416016 213.163315 54918.652344 215.179016 22017.382812 227.178665 47320.046875 241.194473 8417.5625 255.20993 8017.039062 283.208588 7887.295898 283.241333 384369.34375 301.25415 7049.565918 374.266205 8221.453125 433.211578 10105.015625 433.304871 633763.5 673.558838 6474.849121 719.216003 8535.97168 END IONS BEGIN IONS TITLE=CCMSLIB00017427118 PEPMASS=455.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Asparagine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H40N2O4/c1-14(28)18-6-7-19-17-5-4-15-12-16(27-21(23(30)31)13-22(26)29)8-10-24(15,2)20(17)9-11-25(18,19)3/h15-21,27H,4-13H2,1-3H3,(H2,26,29)(H,30,31)/t15?,16?,17-,18+,19-,20-,21?,24-,25+/m0/s1 INCHIAUX=MOIAZMLHVZWYFG-VKNHFYFMSA-N PUBMED=progesterone_b1.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427118 SCANS=621 92.550987 31603.066406 109.793327 5364.162598 112.949577 5012.266602 116.539917 5752.539062 120.988968 6124.635254 121.075897 5634.28125 122.300926 5404.256836 130.761658 5133.449219 138.005386 11535.071289 138.015884 177255.625 147.116043 9102.757812 155.042297 107716.304688 159.116714 9033.712891 352.259735 133119.1875 370.272369 15689.899414 396.249725 288924.5625 396.302185 10947.830078 411.295776 15430.900391 420.250702 10948.332031 437.278229 6842.944336 454.085052 5551.566406 455.286438 947436.375 719.179565 6882.910645 759.591919 6207.193359 879.397461 6204.862305 END IONS BEGIN IONS TITLE=CCMSLIB00017427119 PEPMASS=420.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Threonine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO4/c1-14(27)19-7-8-20-18-6-5-16-13-17(26-22(15(2)28)23(29)30)9-11-24(16,3)21(18)10-12-25(19,20)4/h15-22,26,28H,5-13H2,1-4H3,(H,29,30)/t15?,16?,17?,18-,19+,20-,21-,22?,24-,25+/m0/s1 INCHIAUX=ZZDNVUCHYXBBAX-GRZGUMFFSA-N PUBMED=progesterone_b1.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427119 SCANS=622 60.843159 3987.344727 67.032623 3760.947021 74.060417 13861.757812 79.054749 4725.831055 81.07029 19785.998047 83.264473 4392.911133 84.081017 5722.947266 91.054466 8966.290039 92.54982 17401.214844 92.555702 9082.501953 93.070343 13525.750977 95.085823 23362.021484 102.055099 15418.927734 105.070068 25497.996094 107.085762 23403.960938 109.101463 18098.927734 117.069221 5720.432617 119.085251 25106.386719 120.065514 69405.945312 121.100983 30673.837891 123.116493 5929.210938 129.069855 8034.172363 131.085388 23035.173828 133.100983 47184.574219 135.116394 21240.033203 143.085205 8209.050781 145.100571 25610.279297 147.116562 56172.578125 149.132019 35732.707031 151.111572 10134.749023 157.101227 10953.790039 159.116684 61382.8125 160.204407 4974.596191 161.131882 38728.925781 163.147934 33751.597656 171.116501 9894.654297 173.132019 55866.632812 175.147629 18741.427734 177.16449 5160.258789 181.834274 4542.669922 185.132828 12949.06543 187.147934 36497.453125 189.163437 11404.772461 199.147781 20705.263672 200.155762 7118.127441 201.163437 16107.03125 203.179123 16384.773438 204.992294 4629.894043 213.163727 27058.755859 215.178528 8376.989258 215.283875 5070.127441 227.178955 29241.019531 241.192337 6661.324219 252.999939 5175.062988 274.119843 5676.502441 283.241272 188413.078125 301.25238 8479.240234 420.253632 9421.400391 420.309143 225882.0 420.392731 9231.283203 END IONS BEGIN IONS TITLE=CCMSLIB00017427120 PEPMASS=449.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=BGUDLSUJGSSUEQ-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427120 SCANS=623 62.36927 5821.252441 64.599869 5060.464844 67.055061 30942.208984 68.801132 5196.960938 69.070473 7394.668945 70.06572 25917.544922 78.35463 5214.738281 79.054848 22722.875 81.070419 121824.179688 82.827919 6176.329102 83.086052 32906.796875 84.044907 180890.65625 84.049637 13072.057617 84.08123 9815.374023 87.055733 16438.304688 88.039787 16600.556641 91.054657 13670.338867 92.210892 5556.152832 92.552002 26517.802734 93.070236 78208.6875 95.049217 6484.755859 95.079681 7018.088379 95.085876 169205.609375 97.101631 15265.538086 101.071327 46081.382812 102.055161 84108.648438 105.070091 47626.011719 107.085693 104815.796875 109.10141 117644.125 115.086639 46664.171875 116.07061 40082.765625 119.085564 53731.746094 121.101227 135977.828125 123.11676 96057.15625 130.049744 995171.625 130.086151 10586.858398 131.084946 8621.011719 133.101181 74388.351562 135.116608 167528.953125 135.127197 7860.144531 137.131546 34407.03125 145.100891 9237.639648 147.076141 759282.1875 147.116333 101147.921875 148.060654 8527.776367 149.132263 225709.875 149.144379 10453.900391 151.147369 10607.332031 159.116623 19194.859375 161.132187 123737.664062 163.147781 133031.234375 166.934677 6965.394531 168.300095 7587.657715 170.568756 5799.428711 175.133286 12057.775391 175.147812 189778.40625 175.163116 11356.706055 177.162903 57066.011719 187.147873 12820.530273 189.163391 159666.765625 201.163208 21564.056641 203.17897 106295.046875 215.17868 29797.064453 218.378128 7761.240723 229.19426 31263.328125 243.208633 9741.44043 259.241241 25201.505859 283.240997 14621.152344 285.256989 189484.765625 378.511078 6514.321777 390.297485 47516.882812 403.331848 29120.132812 408.75769 6604.432617 431.278534 15086.458984 431.361633 43033.265625 432.348663 54755.851562 449.334717 3096699.25 449.501373 12184.036133 450.303711 6754.020996 516.667175 6793.784668 717.980042 8142.969238 732.037231 9376.410156 732.176819 6765.776855 823.691528 7666.45166 END IONS BEGIN IONS TITLE=CCMSLIB00017427121 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=BGUDLSUJGSSUEQ-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427121 SCANS=624 52.05452 53426.8125 52.34964 52293.132812 54.037071 52256.5625 54.51762 55610.4375 55.055149 110692.335938 57.460838 62909.167969 67.055092 366148.28125 69.070389 156606.28125 79.054703 288688.5625 80.074333 64588.339844 81.070473 1592044.625 81.931427 66698.53125 82.136818 76399.75 83.086113 477718.5625 83.451569 57599.808594 84.081284 3499505.5 91.054527 228452.640625 92.549698 398307.5 92.556091 132258.34375 93.070381 922996.5625 95.085899 2258603.25 97.10144 246481.296875 105.070038 452913.4375 105.17141 83189.578125 107.085732 1242488.375 108.286797 69250.242188 109.101433 1383239.25 119.085533 789171.4375 121.101227 1366061.75 123.116859 871462.5 129.102295 572809.9375 130.086136 4354392.5 131.085693 77431.289062 133.101059 772803.0625 135.116684 1634968.625 137.132126 353706.78125 145.101166 158365.28125 147.112488 3048894.0 149.122879 62996.597656 149.132217 2692483.5 149.144028 72949.960938 151.971024 62653.972656 159.116867 156846.015625 161.132233 1180708.875 163.147766 1278545.25 175.14772 1791401.125 177.163177 637520.125 187.147171 121849.554688 189.163391 1708994.125 201.163025 140579.6875 203.179138 1083478.375 215.179535 278543.8125 217.194839 119211.242188 229.194595 257765.890625 259.240906 231621.890625 285.256836 1515649.5 303.267242 79752.640625 320.293518 173302.625 386.342041 86137.070312 431.361969 683614.625 432.346436 890436.1875 449.372711 19861802.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427122 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=BGUDLSUJGSSUEQ-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427122 SCANS=625 55.05513 95350.53125 60.640171 69878.460938 63.85498 75978.171875 67.055 271794.46875 69.070671 227633.828125 72.672058 100044.085938 79.054947 150314.46875 81.070442 1346424.5 83.086212 341636.375 84.077148 58801.765625 84.081284 4220030.0 91.054672 189106.671875 92.549141 169665.59375 92.554848 130888.617188 93.070343 958630.5625 95.085953 2047646.75 97.101601 288022.34375 99.996834 88148.195312 105.070137 470415.4375 107.085709 1237555.25 109.101334 1232550.125 119.085938 659542.1875 121.101173 1482178.75 123.11676 1004128.5625 129.102081 608798.875 130.078339 75045.867188 130.086166 4974088.0 133.101028 704671.25 135.116638 1615658.5 135.126129 137303.453125 137.132309 411502.21875 145.101349 144537.34375 147.112473 3063076.0 149.132263 2399258.25 151.147736 105197.695312 159.117294 155262.703125 161.132065 1185756.375 163.147614 1526862.875 173.131592 112684.445312 175.147873 2209957.5 177.163589 670302.375 185.364807 110463.09375 189.163406 1838977.25 201.1633 253001.59375 203.179123 1051657.25 212.44162 99971.664062 215.179169 362953.625 217.197174 137622.390625 229.194473 290069.46875 253.824936 104976.03125 259.241547 239928.65625 259.477173 104628.570312 285.256592 2105318.0 320.293335 143214.71875 431.362854 571537.75 432.346069 808419.5 440.081818 103366.601562 449.372711 23611482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427123 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-24(25(31)32)6-4-5-15-28)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=BGUDLSUJGSSUEQ-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427123 SCANS=626 55.054981 17357.220703 55.686039 5151.019043 56.050129 9293.256836 57.079041 4865.359863 67.054916 50817.292969 69.070473 14720.547852 71.746391 5031.5 79.054733 29157.173828 81.070412 168887.484375 83.086037 51285.585938 84.081284 484482.5625 84.088676 9444.12207 91.054573 19589.769531 92.553543 16383.348633 93.070236 110482.882812 95.079727 5514.294922 95.085907 216924.34375 95.090981 4375.057129 97.101593 15867.438477 105.070053 59038.679688 107.079018 10697.813477 107.085678 118738.742188 109.101357 140177.296875 117.069679 6468.14209 119.085587 77198.804688 121.101143 161048.328125 123.116699 92408.640625 127.876228 5888.314941 129.102219 53374.433594 130.086121 490226.90625 131.085129 13632.587891 133.100952 97887.210938 135.116653 181216.390625 137.132324 29676.648438 145.101028 13919.813477 147.11264 255390.265625 149.122467 6374.85498 149.132187 246925.109375 159.116638 24005.185547 161.132065 105064.515625 163.147797 151051.28125 173.132126 22965.826172 175.147736 238949.140625 175.16301 12335.416016 177.163498 61592.699219 179.546844 6041.675293 187.148102 18824.310547 189.163284 113430.273438 191.179062 7409.541992 201.163208 27208.585938 203.179031 109723.59375 215.179092 30787.804688 217.194794 9923.686523 229.194489 24159.230469 259.241852 26370.791016 285.256927 146275.03125 308.625061 5643.520508 320.295502 14325.605469 386.341705 17886.224609 431.361267 70246.0 432.346069 131518.1875 449.372559 1708333.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427124 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=PIOPMQYPAFPISX-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427124 SCANS=627 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427125 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=PIOPMQYPAFPISX-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427125 SCANS=628 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427126 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H46N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-17,19-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=PIOPMQYPAFPISX-CJEYYUGESA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427126 SCANS=629 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427127 PEPMASS=449.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=MCJTWEOTZGKDJY-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427127 SCANS=630 62.36927 5821.252441 64.599869 5060.464844 67.055061 30942.208984 68.801132 5196.960938 69.070473 7394.668945 70.06572 25917.544922 78.35463 5214.738281 79.054848 22722.875 81.070419 121824.179688 82.827919 6176.329102 83.086052 32906.796875 84.044907 180890.65625 84.049637 13072.057617 84.08123 9815.374023 87.055733 16438.304688 88.039787 16600.556641 91.054657 13670.338867 92.210892 5556.152832 92.552002 26517.802734 93.070236 78208.6875 95.049217 6484.755859 95.079681 7018.088379 95.085876 169205.609375 97.101631 15265.538086 101.071327 46081.382812 102.055161 84108.648438 105.070091 47626.011719 107.085693 104815.796875 109.10141 117644.125 115.086639 46664.171875 116.07061 40082.765625 119.085564 53731.746094 121.101227 135977.828125 123.11676 96057.15625 130.049744 995171.625 130.086151 10586.858398 131.084946 8621.011719 133.101181 74388.351562 135.116608 167528.953125 135.127197 7860.144531 137.131546 34407.03125 145.100891 9237.639648 147.076141 759282.1875 147.116333 101147.921875 148.060654 8527.776367 149.132263 225709.875 149.144379 10453.900391 151.147369 10607.332031 159.116623 19194.859375 161.132187 123737.664062 163.147781 133031.234375 166.934677 6965.394531 168.300095 7587.657715 170.568756 5799.428711 175.133286 12057.775391 175.147812 189778.40625 175.163116 11356.706055 177.162903 57066.011719 187.147873 12820.530273 189.163391 159666.765625 201.163208 21564.056641 203.17897 106295.046875 215.17868 29797.064453 218.378128 7761.240723 229.19426 31263.328125 243.208633 9741.44043 259.241241 25201.505859 283.240997 14621.152344 285.256989 189484.765625 378.511078 6514.321777 390.297485 47516.882812 403.331848 29120.132812 408.75769 6604.432617 431.278534 15086.458984 431.361633 43033.265625 432.348663 54755.851562 449.334717 3096699.25 449.501373 12184.036133 450.303711 6754.020996 516.667175 6793.784668 717.980042 8142.969238 732.037231 9376.410156 732.176819 6765.776855 823.691528 7666.45166 END IONS BEGIN IONS TITLE=CCMSLIB00017427128 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=MCJTWEOTZGKDJY-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427128 SCANS=631 52.05452 53426.8125 52.34964 52293.132812 54.037071 52256.5625 54.51762 55610.4375 55.055149 110692.335938 57.460838 62909.167969 67.055092 366148.28125 69.070389 156606.28125 79.054703 288688.5625 80.074333 64588.339844 81.070473 1592044.625 81.931427 66698.53125 82.136818 76399.75 83.086113 477718.5625 83.451569 57599.808594 84.081284 3499505.5 91.054527 228452.640625 92.549698 398307.5 92.556091 132258.34375 93.070381 922996.5625 95.085899 2258603.25 97.10144 246481.296875 105.070038 452913.4375 105.17141 83189.578125 107.085732 1242488.375 108.286797 69250.242188 109.101433 1383239.25 119.085533 789171.4375 121.101227 1366061.75 123.116859 871462.5 129.102295 572809.9375 130.086136 4354392.5 131.085693 77431.289062 133.101059 772803.0625 135.116684 1634968.625 137.132126 353706.78125 145.101166 158365.28125 147.112488 3048894.0 149.122879 62996.597656 149.132217 2692483.5 149.144028 72949.960938 151.971024 62653.972656 159.116867 156846.015625 161.132233 1180708.875 163.147766 1278545.25 175.14772 1791401.125 177.163177 637520.125 187.147171 121849.554688 189.163391 1708994.125 201.163025 140579.6875 203.179138 1083478.375 215.179535 278543.8125 217.194839 119211.242188 229.194595 257765.890625 259.240906 231621.890625 285.256836 1515649.5 303.267242 79752.640625 320.293518 173302.625 386.342041 86137.070312 431.361969 683614.625 432.346436 890436.1875 449.372711 19861802.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427129 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=MCJTWEOTZGKDJY-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427129 SCANS=632 55.05513 95350.53125 60.640171 69878.460938 63.85498 75978.171875 67.055 271794.46875 69.070671 227633.828125 72.672058 100044.085938 79.054947 150314.46875 81.070442 1346424.5 83.086212 341636.375 84.077148 58801.765625 84.081284 4220030.0 91.054672 189106.671875 92.549141 169665.59375 92.554848 130888.617188 93.070343 958630.5625 95.085953 2047646.75 97.101601 288022.34375 99.996834 88148.195312 105.070137 470415.4375 107.085709 1237555.25 109.101334 1232550.125 119.085938 659542.1875 121.101173 1482178.75 123.11676 1004128.5625 129.102081 608798.875 130.078339 75045.867188 130.086166 4974088.0 133.101028 704671.25 135.116638 1615658.5 135.126129 137303.453125 137.132309 411502.21875 145.101349 144537.34375 147.112473 3063076.0 149.132263 2399258.25 151.147736 105197.695312 159.117294 155262.703125 161.132065 1185756.375 163.147614 1526862.875 173.131592 112684.445312 175.147873 2209957.5 177.163589 670302.375 185.364807 110463.09375 189.163406 1838977.25 201.1633 253001.59375 203.179123 1051657.25 212.44162 99971.664062 215.179169 362953.625 217.197174 137622.390625 229.194473 290069.46875 253.824936 104976.03125 259.241547 239928.65625 259.477173 104628.570312 285.256592 2105318.0 320.293335 143214.71875 431.362854 571537.75 432.346069 808419.5 440.081818 103366.601562 449.372711 23611482.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427130 PEPMASS=449.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O3/c1-17(29-15-5-4-6-24(28)25(31)32)21-9-10-22-20-8-7-18-16-19(30)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-24,29-30H,4-16,28H2,1-3H3,(H,31,32)/t17?,18?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=MCJTWEOTZGKDJY-VPOLNIDFSA-N PUBMED=progesterone_b1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427130 SCANS=633 55.054981 17357.220703 55.686039 5151.019043 56.050129 9293.256836 57.079041 4865.359863 67.054916 50817.292969 69.070473 14720.547852 71.746391 5031.5 79.054733 29157.173828 81.070412 168887.484375 83.086037 51285.585938 84.081284 484482.5625 84.088676 9444.12207 91.054573 19589.769531 92.553543 16383.348633 93.070236 110482.882812 95.079727 5514.294922 95.085907 216924.34375 95.090981 4375.057129 97.101593 15867.438477 105.070053 59038.679688 107.079018 10697.813477 107.085678 118738.742188 109.101357 140177.296875 117.069679 6468.14209 119.085587 77198.804688 121.101143 161048.328125 123.116699 92408.640625 127.876228 5888.314941 129.102219 53374.433594 130.086121 490226.90625 131.085129 13632.587891 133.100952 97887.210938 135.116653 181216.390625 137.132324 29676.648438 145.101028 13919.813477 147.11264 255390.265625 149.122467 6374.85498 149.132187 246925.109375 159.116638 24005.185547 161.132065 105064.515625 163.147797 151051.28125 173.132126 22965.826172 175.147736 238949.140625 175.16301 12335.416016 177.163498 61592.699219 179.546844 6041.675293 187.148102 18824.310547 189.163284 113430.273438 191.179062 7409.541992 201.163208 27208.585938 203.179031 109723.59375 215.179092 30787.804688 217.194794 9923.686523 229.194489 24159.230469 259.241852 26370.791016 285.256927 146275.03125 308.625061 5643.520508 320.295502 14325.605469 386.341705 17886.224609 431.361267 70246.0 432.346069 131518.1875 449.372559 1708333.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427131 PEPMASS=477.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1 INCHIAUX=IYQSIFQHHYOWIZ-FNFDDOSZSA-N PUBMED=progesterone_b1.mzML:scan:2075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427131 SCANS=634 53.040691 13957.939453 60.543468 4306.20166 67.054764 14202.893555 69.998337 6108.772949 72.081383 35137.226562 73.551979 4538.769531 76.3731 5189.655762 79.055023 5033.70166 81.070343 26289.089844 83.892967 5517.112793 92.549797 21921.359375 93.070107 12845.056641 94.235641 5167.583496 95.086166 34197.710938 105.069733 8094.30957 107.08551 21690.751953 109.101402 20391.083984 116.07061 5702.473633 118.086273 62900.042969 119.085533 17671.03125 121.101051 20108.617188 123.116631 13735.324219 129.102142 139320.703125 129.109604 3453.374268 131.106812 4932.545898 133.100952 13104.166992 135.116425 24261.378906 147.116287 8957.865234 149.132156 37876.867188 157.096756 20206.648438 160.958771 5628.130859 161.131958 16399.134766 161.695526 6071.619141 163.148056 20534.861328 164.708725 5243.244141 175.107269 175634.609375 175.147827 23793.498047 177.164566 6998.932129 189.163315 19315.921875 200.74498 5727.552246 203.178772 13106.058594 210.486786 5555.097656 225.261734 4919.033691 248.523605 5483.645508 256.580811 5947.825195 285.257446 29566.761719 332.293304 19824.853516 418.32962 18230.546875 419.33374 15589.988281 428.457153 6491.365234 433.478546 5422.687012 453.885986 5748.76123 459.359863 8871.849609 477.286682 28650.652344 477.367615 289069.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017427132 PEPMASS=477.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1 INCHIAUX=IYQSIFQHHYOWIZ-FNFDDOSZSA-N PUBMED=progesterone_b1.mzML:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427132 SCANS=635 53.040329 7985.947754 53.883389 3970.833984 57.807831 4120.325684 60.719879 5073.23291 62.64539 4663.708008 67.054543 7455.01123 70.022972 4207.51416 70.065613 5716.149902 72.078568 4443.943359 72.081421 47485.621094 75.663208 4679.427734 75.755753 4525.362793 79.054314 6982.946289 81.070107 15349.039062 83.085823 9758.088867 92.553543 37151.058594 93.069809 16460.472656 95.085793 31713.492188 97.398216 5384.661621 104.996147 5605.621582 105.069443 7785.712402 107.085373 23517.316406 109.100952 19942.980469 118.086441 53818.367188 119.085159 11314.68457 121.100639 19968.556641 123.116188 11063.731445 129.102188 119057.007812 133.100494 15141.859375 135.116776 36145.492188 147.116028 18859.888672 149.131744 22486.529297 157.096344 22836.166016 158.09201 8438.126953 161.132141 11899.611328 163.147507 16203.183594 175.107437 181193.71875 175.147659 25989.955078 177.163605 9150.963867 189.163605 27677.912109 203.178955 8510.991211 203.882767 5548.724609 206.943573 6016.067871 215.179001 7368.010254 226.517349 5533.448242 285.257294 25675.140625 325.455139 5535.234863 332.291656 7039.760742 418.330078 27082.541016 420.221161 6083.163086 450.953552 5467.42334 477.366882 230962.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017427133 PEPMASS=477.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glycylvaline_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C28H48N2O4/c1-16(2)25(26(33)34)30-24(32)15-29-17(3)21-8-9-22-20-7-6-18-14-19(31)10-12-27(18,4)23(20)11-13-28(21,22)5/h16-23,25,29,31H,6-15H2,1-5H3,(H,30,32)(H,33,34)/t17?,18?,19-,20+,21-,22+,23+,25+,27+,28-/m1/s1 INCHIAUX=IYQSIFQHHYOWIZ-FNFDDOSZSA-N PUBMED=progesterone_b1.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427133 SCANS=636 53.040791 20235.103516 55.054909 6996.247559 67.054817 15880.082031 70.065613 25328.714844 72.081497 91411.109375 73.780769 7537.166992 79.054893 12084.082031 81.07048 51478.066406 83.085983 15342.944336 91.054237 7242.779297 92.54792 12880.378906 92.554207 20223.947266 93.070328 39800.855469 95.085953 80210.085938 97.076927 6513.766113 97.101784 7083.10791 100.448486 6186.492676 105.070137 19015.769531 107.085739 49866.320312 109.101486 50060.296875 112.086922 11860.996094 114.102577 24948.302734 116.070557 24531.949219 118.086258 135375.515625 119.085243 28967.427734 121.101097 57589.457031 123.11689 28349.890625 129.102188 300029.34375 129.109894 5474.928223 129.112045 11685.138672 130.096954 13316.985352 133.100937 34971.929688 135.116821 53262.683594 137.132248 8042.02832 145.100861 9003.360352 147.116791 33306.265625 149.132233 73812.804688 157.097122 37089.527344 158.092545 35624.664062 161.132141 28769.574219 163.147537 40944.601562 173.132751 6719.786621 175.091568 9841.356445 175.107407 361811.0 175.131927 7249.365723 175.147751 77921.273438 177.163696 17684.855469 189.162949 23106.498047 200.606476 6167.487305 201.164429 6783.819824 203.179932 28347.667969 215.179062 8619.670898 285.256989 41299.199219 297.077423 6320.702148 332.294586 64548.273438 334.39917 5765.420898 374.338745 7680.126465 418.329498 52769.132812 419.337036 7162.316406 477.369873 629291.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017427134 PEPMASS=458.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427134 SCANS=637 50.923641 275075.40625 50.926208 2521571.25 51.400009 75610.554688 52.98539 102795.414062 55.054989 242115.109375 62.505711 94467.375 62.857479 98796.601562 63.10387 99510.296875 67.055031 742192.0625 69.070297 126709.945312 79.054741 356854.0625 81.045967 129542.4375 81.066093 185747.375 81.07045 2298048.5 81.074966 225826.796875 82.861183 106061.53125 83.060753 926644.3125 83.085968 496749.5 91.054398 161739.609375 92.551369 733430.0 93.045181 486298.625 93.070343 1333067.25 95.060791 1054371.375 95.080307 208176.8125 95.085907 2871131.0 97.101547 264377.5625 105.069946 801824.875 107.085716 1958034.0 109.101448 1699173.875 110.071472 20324650.0 111.116692 114930.023438 112.08728 653138.9375 114.582382 233136.8125 116.615913 97885.265625 119.085693 1148092.0 121.101181 2155333.75 123.116783 1133603.25 131.08577 127718.179688 133.100937 1196490.25 135.116623 2146292.5 137.132278 468071.28125 145.101242 187903.4375 147.116531 1363176.375 149.132202 3009549.5 151.147812 132651.359375 156.076492 22098640.0 159.116013 181121.234375 161.132202 1439011.625 161.765366 109227.039062 163.147781 1605438.375 173.132156 141010.203125 175.147827 2048292.75 177.163422 458290.15625 187.1483 138339.4375 189.163559 1433732.375 201.164108 234465.921875 203.179092 1125172.5 215.179398 310740.40625 229.195129 279049.125 259.241882 216041.359375 285.257446 837403.0625 394.324463 183348.1875 412.276154 281099.03125 412.33139 5211415.0 414.348328 802155.9375 440.330444 211527.0 458.336639 49571468.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427135 PEPMASS=458.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427135 SCANS=638 50.926208 3675720.25 52.399509 245474.78125 55.05492 260752.53125 55.512051 222735.53125 61.722481 241994.640625 63.936749 224124.96875 66.712547 244010.578125 67.055023 1445318.0 69.070381 243512.6875 73.987518 232851.96875 79.054764 1131312.5 81.070419 4073994.5 83.060791 1944165.625 83.08593 809426.8125 91.054398 461656.0 92.551369 1633536.75 93.045097 1281639.25 93.070312 2481059.0 95.060623 2714749.75 95.085968 5400180.5 95.091721 305187.21875 105.070152 1080669.5 107.085732 3254758.25 109.101448 3208192.0 110.071487 41972664.0 112.086853 654684.8125 112.798393 305846.4375 114.581993 327859.875 117.621002 258586.953125 119.085876 1332313.125 121.101189 3763590.25 123.11705 1735118.375 133.100967 1881589.625 135.116623 4021091.75 137.131973 612300.75 145.100082 295193.6875 147.116608 2097110.625 149.132278 4674390.0 156.076538 38616052.0 161.132187 2249610.5 163.147568 3090926.0 175.147888 3082336.75 177.164001 1026048.5625 189.163361 2447448.25 201.163483 588872.0 203.179214 1881309.625 229.195236 529116.25 285.255646 1459658.875 412.331421 7229489.0 414.346069 1017983.5 458.336639 72863712.0 479.833893 306174.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427136 PEPMASS=458.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427136 SCANS=639 50.923599 36908.710938 50.926182 365765.75 55.054932 46812.371094 60.794109 14141.507812 67.054916 108489.15625 69.070412 26372.279297 74.529007 14485.897461 76.712669 16575.869141 79.054893 89954.953125 81.070389 406243.34375 82.420723 15111.015625 83.056847 20133.666016 83.060867 254502.21875 83.086021 99076.867188 91.054466 63644.265625 92.548859 58332.6875 92.555107 36760.570312 92.853371 18002.136719 93.045128 107820.84375 93.070267 194835.1875 95.060677 211003.78125 95.085876 534333.25 97.101303 20575.085938 105.069847 136116.171875 107.085709 328052.375 109.101387 308829.6875 110.071426 3465561.5 110.077072 63040.539062 110.926483 18006.050781 111.074577 22840.173828 112.087044 98390.921875 112.12104 16332.644531 112.493378 17994.71875 114.582413 27571.537109 117.446037 19673.542969 119.085381 151894.140625 121.101097 323911.125 122.493973 15186.399414 123.116867 140084.1875 133.100937 210628.125 135.116486 276882.09375 137.132324 31972.308594 139.336716 17208.599609 145.100906 33203.414062 147.116638 208990.234375 149.132187 364041.8125 151.148514 19390.974609 156.076416 2858496.0 157.08046 31718.410156 159.116302 49377.378906 161.131973 174617.96875 163.147659 230802.015625 173.133087 20138.509766 175.147705 351611.90625 175.161133 32222.992188 177.162888 93560.476562 182.356125 17826.671875 189.163528 132580.125 201.163391 39022.699219 203.17897 130334.632812 215.179214 32019.984375 217.19519 20585.498047 229.19429 34288.589844 251.163391 17034.126953 252.958725 17644.6875 285.256744 122073.257812 293.340332 19171.433594 412.331085 1050287.5 412.374084 19940.59375 414.34726 148271.6875 441.074646 19540.992188 458.336304 7234154.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427137 PEPMASS=480.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427137 SCANS=640 53.365829 17493.908203 53.36861 154937.8125 55.693661 7364.426758 61.993309 7546.78125 70.872177 6035.430664 82.642517 7186.78418 92.550034 38130.644531 93.070084 6529.734375 95.085762 10500.869141 109.102074 7430.074707 110.071632 13917.054688 117.042297 141857.28125 120.077667 15701.137695 132.052994 169039.8125 132.658234 7351.582031 133.036972 152223.859375 133.060577 45604.921875 134.06871 39631.859375 145.979462 7305.691895 149.031265 7981.293457 160.781281 7925.914062 161.031586 17504.943359 169.201019 7879.245605 178.058243 240360.640625 224.044189 8450.474609 226.931259 7565.566406 230.428116 7790.693359 354.275391 34651.789062 372.288483 11207.243164 398.267303 10945.55957 434.314209 26555.378906 436.330231 26338.914062 462.307831 67526.195312 480.175934 23853.738281 480.318481 2936243.5 480.502808 10448.466797 492.508575 8400.908203 END IONS BEGIN IONS TITLE=CCMSLIB00017427138 PEPMASS=480.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427138 SCANS=641 52.874821 4739.649414 53.365822 15777.186523 53.368649 140878.953125 54.85157 4638.810059 62.62886 5075.695312 70.065742 11252.759766 71.068947 5333.848145 72.081413 6919.947266 88.998734 5304.34375 92.551979 45068.203125 93.070236 5427.353516 95.085907 7972.676758 110.071457 10999.500977 114.102531 11676.737305 117.042442 144771.78125 120.077957 14379.026367 130.098373 8880.460938 132.04332 8424.601562 132.053177 153548.34375 133.037292 113041.125 133.060684 43159.464844 134.06871 36374.195312 146.118698 5482.624023 158.09201 7894.783203 161.031784 13668.257812 161.47226 7994.471191 178.05835 240652.609375 209.028076 6071.782227 226.258698 6076.734863 313.567657 6155.344727 354.276581 19978.482422 372.287567 9566.50293 398.266479 17413.890625 412.337708 6294.99707 421.339661 11763.645508 434.312805 28677.869141 436.331665 28960.589844 436.385712 6703.77002 462.308899 70951.507812 480.176178 22006.632812 480.319031 2705860.25 480.382599 145970.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427139 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_Pregnanolone (known isomers: 6; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,19-24,30-31H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1 INCHIAUX=OENRXAQWNHXDBC-OXIYZSHVSA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427139 SCANS=642 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427140 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=OXSCXRXWNHOZPL-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427140 SCANS=643 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427141 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=OXSCXRXWNHOZPL-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427141 SCANS=644 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427142 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31-25(29)30-14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=OXSCXRXWNHOZPL-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427142 SCANS=645 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427143 PEPMASS=449.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1 INCHIAUX=MPHOTCLEILAAEX-RBCFBWKPSA-N PUBMED=progesterone_b1.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427143 SCANS=646 65.535187 4193.178223 67.055038 13372.232422 79.054733 10558.272461 81.070503 45179.714844 83.085953 13726.016602 84.044937 61541.105469 84.08139 60158.914062 91.05455 8541.666992 92.550018 24727.648438 93.070084 23569.441406 95.085869 67471.914062 101.071213 14266.960938 102.0373 40348.554688 103.040863 7433.324219 105.069847 12088.555664 107.085678 31111.84375 109.101479 48682.078125 119.085442 23192.208984 121.101181 52499.269531 123.116791 27108.087891 129.868591 4641.432617 130.033981 5950.068848 130.049759 235130.859375 130.057999 4770.26123 130.086151 86474.6875 131.085007 6926.479492 133.101166 28616.222656 135.116562 54081.980469 137.132263 7689.544922 145.101395 13275.241211 147.076248 130180.984375 147.112991 56177.75 149.132355 77140.734375 159.116531 13139.724609 160.120346 8366.194336 161.132645 43516.164062 163.147812 30201.005859 171.444153 5509.163086 173.132034 14458.029297 175.14801 66070.90625 177.163528 16283.371094 178.924545 6372.857422 187.14711 8967.897461 189.163361 45732.015625 201.164139 11207.181641 203.179367 33257.914062 215.178436 9761.121094 229.194458 7533.688477 259.241486 8290.987305 274.444916 5530.279297 284.244904 23524.492188 285.256378 50466.859375 296.245514 11701.889648 312.240784 10768.286133 356.235168 5657.994141 431.27951 103969.210938 431.360077 18671.044922 432.347046 18290.470703 449.332458 377173.40625 449.376221 337762.03125 525.831543 5384.297363 719.25116 6854.233887 845.94165 7175.818359 END IONS BEGIN IONS TITLE=CCMSLIB00017427144 PEPMASS=449.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1 INCHIAUX=MPHOTCLEILAAEX-RBCFBWKPSA-N PUBMED=progesterone_b1.mzML:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427144 SCANS=647 59.049938 212868.75 60.597759 4606.246582 67.055023 8475.743164 69.070259 5246.45459 72.114166 4328.620605 74.024353 28970.630859 75.740807 4914.096191 75.783707 4771.561035 79.054657 9451.59082 81.070473 34426.390625 87.055794 136279.265625 88.039703 19460.28125 92.552063 30536.408203 93.070183 24264.796875 94.422256 5760.616699 95.085747 34629.582031 95.409988 5192.623535 105.070023 13114.417969 106.073189 4934.881348 107.085762 27966.355469 109.101547 19530.070312 114.113747 6166.080566 116.034317 36755.175781 119.085602 16920.548828 121.101173 26142.789062 123.116966 14683.802734 133.060608 645448.6875 133.100739 17747.396484 135.116333 33964.628906 147.116653 19639.933594 149.132019 40386.984375 159.076691 10052.458984 161.131714 31745.296875 163.147675 18799.390625 175.147736 47156.476562 177.163376 11483.917969 189.162811 29958.939453 201.164474 7722.456543 203.179092 16153.495117 215.179184 5306.688477 229.194687 6947.693359 241.193726 8935.769531 257.225647 8290.795898 285.256744 55522.816406 358.271423 24973.232422 390.301025 29347.824219 417.310272 21416.304688 436.651428 6766.895508 449.33606 802245.875 449.400513 12379.157227 END IONS BEGIN IONS TITLE=CCMSLIB00017427145 PEPMASS=449.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1 INCHIAUX=MPHOTCLEILAAEX-RBCFBWKPSA-N PUBMED=progesterone_b1.mzML:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427145 SCANS=648 65.243301 6031.385742 67.054962 34073.207031 69.070503 7938.147949 70.065727 38027.980469 71.574341 6048.442383 79.054619 15787.650391 80.406929 6976.272461 81.070419 122124.25 83.086029 29437.689453 84.039711 10847.039062 84.044861 260562.140625 85.029243 6670.463867 87.055847 14790.8125 88.03981 13208.664062 91.054817 15906.481445 91.919693 7740.272461 92.548691 20167.574219 92.554741 12838.37793 93.070343 69369.703125 94.491249 6090.230957 95.085899 172425.03125 97.101646 19453.513672 101.071114 47243.121094 102.037552 7796.234863 102.055183 81214.742188 105.070129 41356.941406 107.085701 98538.984375 109.101257 102897.765625 112.332428 16549.109375 115.086746 41766.03125 116.070587 60356.273438 119.08564 47328.039062 121.101143 123009.804688 123.116577 80406.21875 130.049698 1100805.0 133.101196 65337.324219 135.116638 159848.359375 137.132401 34336.058594 138.430176 7165.421387 145.100662 11407.208008 147.076126 755806.5625 147.107437 6768.293457 147.116577 89273.945312 148.060593 7095.168945 149.132263 232863.625 151.148148 11071.391602 155.733368 6916.58252 159.116348 10958.697266 161.132278 123488.804688 163.147827 120426.25 173.132874 14135.826172 175.147873 175245.25 177.162842 47082.101562 184.893738 7160.113281 187.147171 17033.101562 189.163498 161749.671875 201.162796 14682.359375 203.178802 90796.242188 215.178833 28208.298828 217.193939 15818.241211 229.194214 23821.363281 243.209061 12517.454102 259.241028 24552.146484 283.239716 11106.540039 285.25705 180853.484375 334.307037 10456.988281 390.298767 35389.71875 403.330261 24122.890625 431.284271 12326.205078 431.359467 38105.027344 432.349213 53955.789062 449.333984 3010728.5 554.453552 8557.845703 754.647522 7846.356934 867.083191 7435.166504 881.176086 7704.249023 END IONS BEGIN IONS TITLE=CCMSLIB00017427146 PEPMASS=449.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1 INCHIAUX=MPHOTCLEILAAEX-RBCFBWKPSA-N PUBMED=progesterone_b1.mzML:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427146 SCANS=649 70.40078 4233.634277 81.070396 7421.715332 87.055794 44100.617188 88.039543 7007.338379 92.552399 31791.152344 93.069977 6843.941895 95.086037 11992.592773 105.870644 5495.928223 106.796707 4730.946777 107.085663 8950.447266 109.101303 8040.336426 116.034477 7010.135254 119.085854 7429.344238 121.101143 13236.401367 123.117073 6034.550781 133.060654 181386.1875 133.100616 10314.342773 135.116592 12155.526367 147.116714 7136.524414 149.132294 22118.693359 161.132782 9914.088867 163.147263 8385.527344 175.147324 13339.407227 189.163971 9717.845703 203.17981 7487.997559 285.256073 24950.908203 364.805542 6806.25 390.299927 18528.369141 408.351074 5535.278809 449.272461 11445.826172 449.335999 415641.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427147 PEPMASS=449.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H44N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,17-,18+,19-,20+,21+,22?,25+,26-/m1/s1 INCHIAUX=MPHOTCLEILAAEX-RBCFBWKPSA-N PUBMED=progesterone_b1.mzML:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427147 SCANS=650 66.65667 32744.486328 67.054893 179495.859375 79.054672 126625.648438 81.070412 608138.625 81.074852 54108.847656 83.086143 250111.28125 84.045013 47588.347656 84.081291 1736485.125 84.085251 23477.179688 87.070938 31434.207031 91.054848 93872.976562 92.55143 206605.0625 93.070229 367485.375 95.080353 69185.804688 95.085953 990526.75 97.101463 124396.234375 105.07 167975.625 107.085709 652363.75 109.101341 733016.4375 112.341614 98416.3125 119.08567 315569.03125 121.101212 792755.0 123.116966 477908.375 129.102158 329211.46875 130.049896 272452.0 130.078094 38657.824219 130.086121 2877698.25 131.085526 42705.460938 133.10083 376732.15625 133.883728 34661.425781 135.106125 48586.902344 135.116592 1062423.125 135.893829 36829.582031 137.132019 189766.734375 145.101395 88788.109375 146.718857 38075.109375 147.07666 176859.15625 147.112473 1952181.0 149.132294 1566959.25 149.144348 62810.660156 151.148361 56584.644531 159.116409 76464.09375 161.132065 617721.875 163.147888 860931.4375 175.147766 1221087.625 175.162994 60012.136719 177.163406 326323.15625 187.148178 100642.148438 189.163483 1041759.5 201.16333 87319.851562 203.179153 670966.3125 215.179169 186360.125 217.19458 119065.835938 229.194672 174436.375 243.211304 66711.007812 259.240814 211872.671875 285.25705 1362360.25 302.304047 45840.050781 320.294128 111223.023438 386.339813 53824.65625 431.362274 587303.9375 432.346161 844653.1875 449.242828 144279.734375 449.373688 19854392.0 494.278839 34015.449219 719.24884 63485.816406 744.742126 40959.855469 END IONS BEGIN IONS TITLE=CCMSLIB00017427148 PEPMASS=456.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=LVMNSEABXJUSKS-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427148 SCANS=651 50.699612 196595.171875 50.702259 1241227.875 51.05764 104320.109375 57.155499 117507.882812 59.860889 98518.5625 59.933941 107599.726562 67.054649 209187.421875 69.070396 179631.578125 75.572281 117464.414062 79.054817 481746.125 81.07048 1268971.625 83.060791 678415.0 83.086098 143120.796875 88.090919 119948.421875 91.054733 712473.9375 92.550346 551399.25 92.555733 237275.765625 93.045113 359056.4375 93.070023 1168470.75 95.060753 837324.9375 95.085953 1503965.75 97.101669 274566.875 105.070107 1935820.75 107.085632 1604452.375 109.101334 1472681.375 110.071457 20377102.0 112.087502 269896.125 117.070061 813153.5 119.085709 1691228.125 119.093651 242242.96875 121.10125 2100585.25 123.116676 501642.125 125.096657 139616.734375 129.069977 221145.453125 131.085434 1421894.625 133.100937 2641190.0 135.116669 1036909.6875 137.132492 204019.796875 143.08551 521426.15625 144.092834 282622.21875 145.100754 1359646.625 147.116547 3572489.25 147.128265 160380.265625 149.095932 154968.078125 149.132294 1081540.125 151.111359 155039.34375 156.076508 30498314.0 157.100845 823050.75 159.11644 3147151.75 159.129013 236646.625 161.132187 2091482.375 163.147476 1045425.1875 170.108978 127525.359375 171.116501 567996.3125 173.132141 2921248.25 175.147675 1000395.4375 177.163712 338097.15625 185.132355 862920.3125 186.139435 175305.140625 187.147903 1618973.375 189.163696 315818.9375 199.147263 947986.9375 200.15593 662640.5 201.163254 780876.5 203.179352 360160.125 213.16333 1593519.125 215.178848 251149.171875 227.178772 1307510.625 283.241364 4253705.5 333.174438 152558.171875 402.310852 135388.140625 410.315125 977707.25 412.331024 248867.515625 418.813721 133862.296875 444.024536 135188.375 456.320831 24486716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427149 PEPMASS=456.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=LVMNSEABXJUSKS-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427149 SCANS=652 50.702141 8801.183594 53.303089 4746.569824 58.90226 4438.197266 65.803497 4780.231934 69.523376 4641.761719 79.238068 4597.51123 81.070419 27556.486328 92.551247 24271.742188 95.085983 8073.55127 105.069977 12157.157227 107.085587 8440.617188 110.071426 76326.351562 121.100769 5550.76416 131.085052 5607.834961 133.060547 10570.326172 133.101059 7707.117188 133.178757 4689.337402 143.536713 4601.03125 145.100922 8174.71582 147.116455 6765.250488 156.076569 123844.632812 159.116318 5732.228027 161.132141 6913.382324 165.624893 5078.793945 215.180527 5849.056152 220.036621 5476.463379 283.241241 10173.273438 336.730896 5379.09082 456.320282 165621.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017427150 PEPMASS=478.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(31)21-6-7-22-20-5-4-17-12-18(30-24(25(32)33)13-19-14-28-15-29-19)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-15,17-18,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t17?,18?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=LVMNSEABXJUSKS-AHEUAYEZSA-N PUBMED=progesterone_b1.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427150 SCANS=653 53.144669 28513.328125 69.774742 4780.222168 70.065521 14399.875977 72.081131 8183.244141 78.10585 4405.088867 81.070633 5803.496582 89.106728 5543.035156 92.552933 24614.244141 93.070412 7911.475098 95.08564 9466.270508 107.085609 11722.34375 109.101807 5171.712891 111.392303 5751.603516 112.086853 13681.888672 114.102531 19563.189453 116.070557 11484.859375 117.042191 32888.359375 118.334106 5375.088379 130.09758 8665.251953 132.052979 38929.027344 133.037308 35257.839844 133.060898 6406.136719 134.069031 12178.931641 135.116455 8354.09375 158.092102 25612.802734 161.132339 6523.134277 175.118439 11197.49707 178.05835 146517.28125 185.517242 5074.426758 258.598328 5178.565918 281.087891 5917.014648 342.200256 6230.731445 352.259155 8671.574219 390.943542 6388.38916 419.332001 9303.242188 460.29425 16664.390625 478.30188 507285.40625 478.377808 115190.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427151 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=PGQANGAEXMGBJD-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427151 SCANS=654 53.03928 9317.251953 53.041969 85010.507812 55.055 10023.785156 56.281181 5846.897949 60.056389 47462.628906 67.054832 17878.025391 69.070473 7652.468262 69.093613 5362.081055 70.065804 284015.4375 71.049698 8470.43457 72.077744 9919.380859 72.081444 112453.429688 79.054649 13272.839844 81.070412 74679.5 83.085838 22899.222656 87.729599 5325.40625 91.054527 6431.660156 92.474159 5460.370605 92.548538 11154.073242 92.554497 13075.789062 93.07045 39394.929688 95.080307 9297.31543 95.08593 109473.820312 97.076424 49952.585938 97.100868 7400.206055 98.060188 15517.572266 105.070129 27541.873047 107.085793 51289.140625 109.101288 69011.578125 112.087173 160946.125 114.102661 292723.90625 115.086441 9108.808594 116.070686 248986.9375 119.085342 26734.601562 121.101227 76146.382812 123.116737 43474.660156 130.089386 4828.046875 130.097382 182469.078125 133.100861 32084.535156 135.116669 73031.554688 137.13205 8222.324219 147.116577 24813.878906 149.132355 88506.960938 158.078583 9434.134766 158.092087 331256.96875 161.132172 43312.484375 163.147858 65656.304688 175.118591 17414.505859 175.147736 80384.804688 177.163406 24754.871094 177.791534 6596.888184 189.163025 32618.220703 199.739075 6366.383301 201.162308 8824.148438 203.178558 40609.847656 213.392242 6493.382324 215.17923 7057.60791 224.216827 5950.140625 229.194641 10780.673828 285.258087 37164.839844 320.294739 6910.742188 372.32309 10794.102539 374.340485 145444.484375 400.317566 9751.954102 417.34491 12494.022461 418.330566 399329.65625 431.372864 23035.058594 433.388123 39159.304688 459.369049 33466.082031 460.35144 13562.621094 471.211639 6372.606934 477.378662 1654611.0 477.52063 9476.571289 END IONS BEGIN IONS TITLE=CCMSLIB00017427152 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=PGQANGAEXMGBJD-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427152 SCANS=655 51.270721 66365.976562 53.03931 161807.15625 53.041969 797626.375 60.056492 330407.1875 67.054771 151195.21875 70.065804 1589134.5 72.081482 794390.625 76.726967 72873.445312 79.054764 95818.359375 81.070633 410449.40625 83.085907 129890.164062 88.561462 68831.984375 91.054077 86823.25 92.553726 337770.84375 93.070183 171294.875 93.717903 72938.1875 95.085953 680737.6875 97.076279 310725.6875 98.059937 137244.0 105.070038 127731.226562 107.08567 302416.28125 109.101318 343526.21875 112.087173 897382.0 113.070747 75270.53125 114.102753 1747774.0 115.086411 118728.6875 116.07074 1565871.25 119.085403 163476.28125 119.342171 81026.390625 121.101341 388474.03125 123.11718 179653.921875 130.097382 1232325.0 133.101257 206227.0625 135.116791 471997.28125 147.116425 362030.375 149.132156 643164.25 158.092117 2441284.0 161.132217 275629.4375 163.147705 374033.03125 175.118668 226886.703125 175.147873 420969.65625 177.163818 139196.6875 182.034409 66253.25 189.163712 376528.75 203.179703 209977.453125 215.179169 69198.867188 235.068604 77304.648438 264.959778 84734.664062 270.962738 77248.710938 285.257996 354920.21875 374.340881 879996.875 418.33075 2908159.0 431.373688 281809.4375 433.389069 266589.53125 459.367767 210949.109375 477.378784 15028800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427153 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=PGQANGAEXMGBJD-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427153 SCANS=656 53.041931 646309.4375 54.25507 47093.058594 60.056141 221990.390625 67.054863 122391.0625 70.062134 96188.0 70.065804 1690459.25 71.049507 58145.070312 72.07782 71856.328125 72.081444 775414.75 77.718033 55457.96875 81.070557 390096.59375 83.085938 140913.40625 92.551964 425054.09375 93.070198 235207.765625 95.08593 537361.1875 97.076134 326231.125 98.059891 68282.648438 105.070053 131364.859375 107.085693 449198.125 108.032303 64135.363281 109.101387 457909.84375 112.086967 1067491.5 114.102753 1838024.25 115.086456 99940.90625 116.06282 95006.5 116.070763 1746656.25 119.085312 241323.765625 121.101173 481997.75 123.116791 210809.515625 123.901283 64670.371094 130.097412 1019736.4375 133.068893 74862.476562 133.100723 182219.03125 135.116684 444270.09375 145.101028 80606.65625 147.116638 189613.8125 149.131897 526347.5 158.092102 2140371.5 158.105453 67692.382812 159.115692 63601.992188 161.131927 287325.6875 163.147751 335024.59375 175.118683 267681.375 175.134262 98240.0 175.147537 563995.5 177.163345 136957.375 189.163666 283455.65625 189.872467 55462.621094 203.178665 207031.828125 285.256744 324048.84375 362.579285 61406.316406 374.340393 732286.25 414.345581 72917.617188 417.34787 96003.414062 418.272308 79495.117188 418.330414 1907862.0 426.459412 75584.984375 431.374939 241568.84375 433.388489 282117.96875 459.368469 176788.171875 477.378662 11993713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427154 PEPMASS=499.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=PGQANGAEXMGBJD-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427154 SCANS=657 81.070343 11766.737305 81.372841 4797.596191 92.551453 31701.009766 95.085854 19046.806641 107.085823 8119.399902 109.101219 11747.236328 119.085442 6459.729004 121.101196 12137.664062 123.597557 6047.463867 135.116592 17250.105469 136.382126 5539.148926 138.052444 15973.15918 149.132721 8783.736328 154.049759 14807.630859 161.13205 5996.585449 162.06369 71062.429688 163.14772 13110.038086 178.127274 23212.279297 179.089722 6244.102051 180.075485 72894.742188 189.163406 12128.042969 195.001373 6102.53125 203.179199 11331.922852 204.141998 9206.605469 217.194412 11138.003906 232.173523 6597.056641 283.505554 5232.000977 328.267944 43337.308594 372.331421 6034.997559 394.307404 6152.73291 436.363403 6920.05127 439.327271 58151.394531 440.313049 60344.636719 458.297577 35515.433594 481.349701 62255.660156 499.360107 420547.65625 534.060669 5905.803711 719.167786 8884.030273 770.060181 6028.832031 940.385071 6108.160645 END IONS BEGIN IONS TITLE=CCMSLIB00017427155 PEPMASS=499.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(CCCC(N)C(=O)O)C(=N)N INCHI=InChI=1S/C27H48N4O3/c1-16(31(25(29)30)14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=PGQANGAEXMGBJD-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427155 SCANS=658 52.130501 4378.782715 55.483921 4417.591309 66.851967 4870.753906 70.931053 5217.775879 74.695862 5012.112793 81.070381 9722.512695 92.548332 8492.323242 92.554657 20243.076172 93.070053 8686.463867 94.138496 4596.067383 95.085922 13227.591797 105.07019 5010.696777 107.085899 11550.125977 109.101562 12549.941406 121.10067 8267.193359 123.117393 6593.807129 135.116486 15790.28125 138.052292 10445.740234 147.116623 11691.776367 149.132416 5995.509766 154.049713 11865.954102 161.131439 9622.027344 162.064468 39524.464844 163.147873 6190.924805 170.811676 5208.219238 175.148026 9691.051758 180.062027 7507.057129 180.074005 27118.583984 189.163773 9319.770508 285.256317 14830.598633 343.712463 5314.738281 399.2724 6955.320312 439.327026 11536.395508 440.313812 23035.775391 458.303619 10473.18457 481.350922 32166.466797 499.357666 164397.515625 520.0224 6698.838867 END IONS BEGIN IONS TITLE=CCMSLIB00017427156 PEPMASS=450.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=JAWLEEZSRWZEJU-GUUCNUMFSA-N PUBMED=progesterone_b1.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427156 SCANS=659 67.054817 35560.066406 69.070442 20648.984375 79.054626 36724.34375 81.070381 194327.859375 83.086067 30112.742188 84.044922 103746.695312 91.054459 59368.9375 92.554382 22705.613281 93.070328 105170.539062 95.085899 237149.1875 96.089149 11590.942383 97.101402 36690.710938 101.07074 9483.580078 102.037407 8313.174805 102.055206 68080.234375 104.053139 108437.101562 105.07003 143637.125 107.085693 209509.578125 109.094261 14262.722656 109.101288 178875.328125 110.104759 12080.197266 113.095619 8560.476562 117.07 35818.753906 119.085777 170951.0 121.101151 270586.625 123.116753 131655.015625 126.669853 8860.233398 129.069656 11483.101562 129.680527 9859.924805 130.040192 19002.419922 130.049774 340362.0 130.059433 19872.046875 131.053177 65882.875 131.085266 108095.90625 133.031586 176696.671875 133.100967 303567.625 135.116623 202289.90625 136.119659 24781.205078 137.096497 11246.347656 137.132431 47345.917969 143.085602 36092.621094 145.100983 118618.046875 147.076294 170365.921875 147.116516 337072.375 147.128387 14736.907227 148.060165 206042.46875 148.07959 32256.929688 149.095932 22141.685547 149.132248 309266.0 150.045715 18736.009766 150.058121 573502.9375 150.135544 25205.980469 151.111237 42784.398438 151.147659 16104.206055 157.101181 59656.558594 159.103455 11735.296875 159.116562 327371.53125 161.132217 279489.625 163.147705 203437.390625 164.151276 24122.853516 165.126678 8365.871094 165.163666 16224.060547 171.116776 36394.96875 172.12413 10284.157227 173.132156 325988.09375 175.147583 201174.265625 176.151138 26345.941406 177.163651 65892.429688 178.167664 9692.477539 185.131912 66961.265625 187.147827 201888.21875 189.163559 151118.078125 190.167023 21856.234375 191.179916 10321.267578 199.14801 79292.851562 200.15535 49521.203125 201.163498 108486.9375 203.179062 141340.046875 213.1633 175797.40625 215.178726 69594.320312 227.178741 151848.75 229.194641 26771.646484 241.19429 33616.847656 243.209274 12647.320312 254.202972 11782.886719 255.209427 24797.050781 257.226715 28725.574219 259.240417 15812.606445 283.241333 960778.375 283.273712 21622.84375 285.257263 158620.53125 286.259644 44316.214844 301.251862 67230.007812 364.715912 10782.583984 391.301758 14537.827148 432.29129 17466.742188 432.36319 10947.161133 433.348724 12949.1875 450.308533 1219076.125 468.545898 9839.869141 550.475952 11142.762695 894.808716 10859.753906 END IONS BEGIN IONS TITLE=CCMSLIB00017427157 PEPMASS=450.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=JAWLEEZSRWZEJU-GUUCNUMFSA-N PUBMED=progesterone_b1.mzML:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427157 SCANS=660 50.03154 31614.839844 50.033508 120215.5625 55.05484 58860.710938 56.050079 57447.898438 59.380619 26330.039062 67.054817 76082.132812 69.070297 96007.742188 74.698608 36002.179688 78.371231 33951.289062 79.054688 161280.140625 81.070374 595507.125 83.085876 71391.09375 90.037643 453224.3125 91.054451 223744.640625 92.547722 76119.6875 92.553993 158625.6875 93.070267 415783.78125 95.085922 542925.9375 97.101463 70398.765625 100.021629 111800.492188 102.055267 48877.335938 105.070068 585884.5625 107.085693 523756.53125 109.101372 498916.59375 115.054138 30701.240234 117.07003 179937.625 118.032143 217782.6875 119.085487 679785.125 119.173203 37113.1875 120.649467 36671.671875 121.093117 57663.585938 121.10112 702786.375 123.116997 246065.140625 131.085373 475367.71875 132.047577 294015.40625 133.100952 921005.5 135.116608 391265.71875 137.096161 50015.226562 137.132156 123283.117188 143.085266 148720.71875 144.093063 54827.625 145.10083 499746.375 147.116501 1122875.0 149.095886 95895.039062 149.132294 576741.25 150.058151 1644332.625 151.111374 162651.890625 151.147568 73947.71875 157.10083 247612.109375 159.116486 1182867.625 159.126678 26208.904297 161.095627 39445.285156 161.132126 889866.1875 163.147751 474420.625 166.049286 137796.703125 171.116867 176791.609375 171.542618 32934.707031 172.122925 39579.90625 173.132156 1077682.625 175.147552 390871.21875 177.163696 108670.476562 185.132233 269195.0 187.147842 680607.8125 189.16333 186754.640625 199.147324 310369.25 200.155594 143391.765625 201.163147 284570.125 203.178055 222266.875 207.703918 34818.695312 213.163162 564694.5625 214.169205 42698.613281 215.17868 175540.53125 227.178741 444879.75 228.186646 62095.355469 241.194916 64647.53125 243.209015 43017.175781 255.209564 68576.335938 267.270081 38515.707031 283.241272 3023724.75 283.273529 69078.992188 285.256989 54062.957031 301.252289 175786.828125 450.302002 2589245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427158 PEPMASS=450.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(28)20-7-8-21-19-6-5-17-15-18(27-23(24(29)30)11-14-31-4)9-12-25(17,2)22(19)10-13-26(20,21)3/h17-23,27H,5-15H2,1-4H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=JAWLEEZSRWZEJU-GUUCNUMFSA-N PUBMED=progesterone_b1.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427158 SCANS=661 67.054703 36231.621094 69.070549 12635.641602 79.054916 59323.992188 81.065536 26974.974609 81.070419 910668.1875 81.074623 12455.709961 81.075401 18117.345703 83.086014 13017.771484 88.977867 11205.621094 90.037689 99889.78125 91.054413 30205.060547 92.549469 49485.804688 93.070251 124812.125 95.085854 191260.765625 97.101593 29865.582031 100.021446 28938.382812 105.070168 148704.546875 107.085808 137723.703125 107.238037 10215.735352 109.101387 162572.703125 109.108253 22969.162109 117.069801 38671.84375 118.03196 61066.414062 119.085541 149196.1875 121.101196 172872.515625 122.507736 12181.024414 123.116867 79397.3125 131.085663 79258.765625 132.04776 82384.476562 133.091202 18909.972656 133.100983 235865.5625 135.116699 143568.84375 137.131927 23894.099609 143.08522 25579.255859 143.150589 11564.645508 145.100754 127048.101562 147.10582 8779.882812 147.11647 296468.78125 148.04213 34748.765625 149.095612 18302.851562 149.132111 192259.71875 150.046021 20992.199219 150.05809 357885.28125 151.111893 17735.066406 157.10083 26290.269531 159.103271 15731.449219 159.116486 298227.84375 159.259033 11628.479492 161.13208 254387.9375 163.147659 98058.328125 165.163071 20395.394531 171.116394 27088.15625 173.117676 18796.011719 173.132156 285145.3125 175.14772 179834.078125 177.163239 27610.583984 183.115692 11201.206055 185.131607 68888.8125 187.147644 313232.84375 189.163193 129134.820312 191.142426 26121.720703 191.178955 19413.136719 199.147522 75203.5 200.155121 26359.267578 201.163406 165623.59375 203.178787 67026.59375 206.697449 10880.750977 213.163208 124417.539062 215.178711 110153.007812 217.195282 49500.765625 227.178711 213934.171875 241.194168 46072.984375 242.006332 11932.116211 255.21048 49442.980469 257.225891 72075.101562 264.256958 14104.345703 283.17627 16059.883789 283.241302 2347735.25 285.259735 22101.384766 301.251801 194614.1875 450.302216 782788.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427159 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=NEASINGRPFYKPZ-JUILWMOCSA-N PUBMED=progesterone_b1.mzML:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427159 SCANS=662 67.05497 734765.4375 69.070473 394206.5 79.054779 721080.0625 81.06559 140639.046875 81.070427 3220542.75 83.085953 781900.3125 91.05468 968847.6875 92.550949 698676.0625 93.07032 2211337.5 95.049408 117326.164062 95.085892 4096952.25 95.090958 81925.617188 97.101288 572316.5625 103.054337 230542.78125 105.070152 2681155.5 107.085709 3154523.0 107.655891 107049.695312 109.101448 2652065.25 111.116631 190080.109375 117.069862 648023.9375 119.085632 3138737.25 119.094269 181283.765625 120.080803 5722533.5 121.101196 4066064.5 123.080704 192392.421875 123.10849 139454.65625 123.116821 2080049.375 125.094902 125474.382812 129.069656 301378.75 131.04863 155762.671875 131.085358 2263346.0 133.100967 4608422.0 133.422256 119854.03125 135.116638 3791259.25 136.038971 1373257.25 137.095963 225179.140625 137.132217 872716.6875 143.085495 802998.25 144.092804 189984.1875 145.100861 2790587.5 147.116577 6260175.5 147.126465 126055.625 148.038315 108643.875 149.060104 287593.375 149.095474 410378.90625 149.120926 232259.984375 149.132202 3088588.25 149.144165 133012.203125 151.111359 218700.890625 151.147751 242023.71875 151.891006 126682.203125 154.049637 2625484.25 157.100952 1236037.5 159.103287 138208.890625 159.116592 4513974.5 159.126678 87792.921875 161.095886 174601.421875 161.118607 223881.1875 161.132004 3817333.25 161.145004 238523.21875 163.111023 205226.578125 163.147644 2707812.0 166.0495 228494.671875 166.085938 6590028.5 166.100647 156498.203125 167.05397 120591.414062 171.116516 854337.0 173.132202 2722880.0 175.147629 2846864.75 177.127289 129293.0625 177.163452 1574574.375 183.117294 158858.953125 185.132111 1430737.125 186.139694 138051.71875 187.147842 3520460.0 189.1633 2724302.0 191.179413 467893.0 199.147598 2035775.25 200.156036 650337.875 201.163239 1456484.625 203.178894 1873402.25 213.16333 3449172.5 214.170059 119464.335938 215.179123 1725117.0 217.194809 553432.5625 227.17868 1544277.625 228.184998 142312.1875 229.194687 528640.75 241.194778 957734.5 254.201874 328435.34375 255.209229 591893.125 257.22583 225577.390625 259.242096 388063.875 263.811218 113036.234375 269.227905 195676.40625 271.24176 350151.90625 275.972076 118460.976562 285.257111 3080097.25 297.257019 7978109.5 303.266907 132102.875 314.078308 129215.570312 315.267059 355005.0625 450.297302 267224.46875 468.300201 34954640.0 468.481171 188049.65625 898.488342 137188.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017427160 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=NEASINGRPFYKPZ-JUILWMOCSA-N PUBMED=progesterone_b1.mzML:scan:2199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427160 SCANS=663 50.246571 7188.606934 52.038319 74224.8125 54.501572 6806.737305 55.054878 39424.996094 55.057171 7628.605957 67.054939 79645.0 69.07061 41820.648438 71.499092 8101.134277 77.039421 8555.469727 79.054817 81029.789062 81.065559 14352.025391 81.070419 352029.90625 81.074516 5095.834473 81.075401 8847.713867 82.467049 7776.427734 83.086021 102661.6875 90.719833 9305.828125 91.054604 73411.382812 92.550697 54281.683594 93.070282 248525.96875 95.079567 13686.948242 95.085922 499575.9375 95.092171 19028.869141 97.101547 56342.316406 98.096771 11028.774414 99.935333 8675.489258 103.054649 51676.4375 105.070099 167973.03125 107.048798 12277.982422 107.078163 10389.791016 107.085732 310123.625 109.101357 390395.84375 111.117218 11119.294922 119.085632 188279.1875 120.080833 1291231.375 120.087631 17500.976562 121.101212 334201.8125 123.116829 201614.75 131.048859 51800.261719 131.085495 32032.917969 133.101044 226369.859375 134.180771 10069.762695 135.106049 16572.804688 135.116653 595391.8125 137.131989 62995.964844 145.100784 54510.480469 147.116547 280687.0625 149.059464 38951.074219 149.123016 10533.009766 149.132278 414588.21875 149.144424 16487.867188 151.147751 33824.664062 159.116608 63673.972656 161.132294 311106.5 163.126129 10091.373047 163.147858 253361.5 165.163467 60790.523438 166.050385 13809.764648 166.085938 1371870.75 173.132065 47194.753906 175.123962 9948.19043 175.147797 445081.65625 177.163681 132197.828125 187.147797 42140.914062 189.163284 345799.0 191.179184 58722.296875 193.229477 9185.927734 201.163757 89529.976562 203.179199 256395.28125 215.178909 122620.78125 217.195145 83768.328125 228.192032 9408.776367 229.194748 118453.75 243.209579 11290.259766 259.242249 19482.830078 284.204681 9243.446289 285.231781 8072.53418 285.256897 639457.1875 303.266998 26876.275391 348.103943 10182.207031 438.44931 9555.806641 459.586731 10601.779297 468.345703 1554234.875 468.416809 19654.085938 END IONS BEGIN IONS TITLE=CCMSLIB00017427161 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=NEASINGRPFYKPZ-JUILWMOCSA-N PUBMED=progesterone_b1.mzML:scan:2389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427161 SCANS=664 52.038342 1274603.75 55.054939 267823.5 61.336121 120179.4375 62.227291 117083.210938 67.055054 895348.5625 69.070511 176404.1875 77.758751 112460.570312 79.054764 522671.4375 80.903381 136864.515625 81.070427 2891126.5 83.081917 122977.703125 83.086082 765400.1875 91.054764 482141.34375 92.548538 326978.65625 92.554863 464200.3125 93.070328 1786986.75 95.085922 4295410.5 97.101433 355009.6875 103.05455 329406.53125 105.070221 1096828.75 107.085716 2438491.25 109.101387 2754013.75 119.085632 1545945.5 120.080803 10350347.0 121.101257 3203575.5 123.117012 1528507.625 131.048965 406604.125 131.085205 149481.765625 131.403015 125891.898438 133.101013 1661043.875 135.106125 207547.78125 135.116592 3761172.0 137.132278 610933.0625 145.100754 263218.875 147.116577 2036493.25 149.059555 203939.046875 149.132294 5587421.0 149.144363 255868.109375 151.148132 186098.625 159.116867 316965.71875 161.132248 3020809.25 163.147675 3019473.5 166.07576 206107.515625 166.085922 11756327.0 168.997437 145908.765625 173.132843 298777.875 175.147766 3956744.75 177.163651 1241208.625 187.147141 252453.734375 189.163391 3856953.5 201.164001 470401.34375 203.178955 2482671.75 215.179031 680854.0625 217.195099 302392.375 229.194611 696075.375 259.241852 744186.8125 285.256866 5155897.5 285.288422 293409.59375 302.248169 138067.28125 422.340637 270313.59375 430.132935 150755.671875 468.346436 24433522.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427162 PEPMASS=468.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H45NO3/c1-19(31-27(28(33)34)17-20-7-5-4-6-8-20)24-11-12-25-23-10-9-21-18-22(32)13-15-29(21,2)26(23)14-16-30(24,25)3/h4-8,19,21-27,31-32H,9-18H2,1-3H3,(H,33,34)/t19?,21?,22-,23+,24-,25+,26+,27?,29+,30-/m1/s1 INCHIAUX=NEASINGRPFYKPZ-JUILWMOCSA-N PUBMED=progesterone_b1.mzML:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427162 SCANS=665 52.035721 100483.046875 52.038349 1134397.875 52.385029 72580.179688 55.05497 304189.21875 58.476139 58762.53125 62.582218 60018.121094 65.229767 65075.433594 67.054993 823916.6875 69.070427 281592.6875 74.205597 73835.78125 76.306183 69817.765625 79.054909 633220.5625 80.339157 66211.945312 81.065613 99808.6875 81.070442 3869485.5 81.074409 55635.90625 81.075371 75293.765625 83.086014 1062349.5 91.054581 489093.71875 92.548462 175794.921875 92.554764 292164.59375 93.070267 2288150.0 95.079697 96206.375 95.085907 4939848.5 95.090591 79118.523438 95.092209 132320.765625 97.101669 571946.625 103.054382 301603.6875 105.070091 1198307.25 107.048973 130419.929688 107.078346 105492.390625 107.085716 2942420.25 109.101357 3070822.0 109.732513 76924.671875 119.077637 135228.9375 119.085617 1582114.625 120.080833 11551026.0 120.087677 123434.148438 121.101219 3551912.25 123.116859 1872609.875 131.048935 491022.84375 131.085098 153509.640625 133.101044 1894146.0 133.64444 74271.492188 135.106216 149671.96875 135.116638 4212609.0 135.127411 101779.90625 137.132111 728890.125 145.101028 348025.90625 147.116562 2248675.75 149.059677 385186.78125 149.132294 6127720.5 151.148026 208303.234375 159.116516 268443.40625 161.118591 118610.1875 161.132233 2830429.5 163.147842 3020876.5 166.085968 11510264.0 173.132477 343803.40625 175.136047 79168.640625 175.147766 4300234.5 175.163315 171494.65625 177.163559 1141528.5 187.147705 312923.53125 189.163422 3486901.25 201.16333 416501.5625 201.179321 74494.234375 203.159592 104690.070312 203.179077 2535432.75 205.053024 70824.273438 215.178619 715139.0 217.194778 212448.421875 229.19487 829530.3125 243.21077 245910.53125 259.241302 697577.0625 285.231628 75039.507812 285.256958 4835930.5 315.202606 76221.835938 422.341156 312529.0 468.346252 21971664.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427163 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=JGCMZPQLJGZLGF-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427163 SCANS=666 53.03928 9317.251953 53.041969 85010.507812 55.055 10023.785156 56.281181 5846.897949 60.056389 47462.628906 67.054832 17878.025391 69.070473 7652.468262 69.093613 5362.081055 70.065804 284015.4375 71.049698 8470.43457 72.077744 9919.380859 72.081444 112453.429688 79.054649 13272.839844 81.070412 74679.5 83.085838 22899.222656 87.729599 5325.40625 91.054527 6431.660156 92.474159 5460.370605 92.548538 11154.073242 92.554497 13075.789062 93.07045 39394.929688 95.080307 9297.31543 95.08593 109473.820312 97.076424 49952.585938 97.100868 7400.206055 98.060188 15517.572266 105.070129 27541.873047 107.085793 51289.140625 109.101288 69011.578125 112.087173 160946.125 114.102661 292723.90625 115.086441 9108.808594 116.070686 248986.9375 119.085342 26734.601562 121.101227 76146.382812 123.116737 43474.660156 130.089386 4828.046875 130.097382 182469.078125 133.100861 32084.535156 135.116669 73031.554688 137.13205 8222.324219 147.116577 24813.878906 149.132355 88506.960938 158.078583 9434.134766 158.092087 331256.96875 161.132172 43312.484375 163.147858 65656.304688 175.118591 17414.505859 175.147736 80384.804688 177.163406 24754.871094 177.791534 6596.888184 189.163025 32618.220703 199.739075 6366.383301 201.162308 8824.148438 203.178558 40609.847656 213.392242 6493.382324 215.17923 7057.60791 224.216827 5950.140625 229.194641 10780.673828 285.258087 37164.839844 320.294739 6910.742188 372.32309 10794.102539 374.340485 145444.484375 400.317566 9751.954102 417.34491 12494.022461 418.330566 399329.65625 431.372864 23035.058594 433.388123 39159.304688 459.369049 33466.082031 460.35144 13562.621094 471.211639 6372.606934 477.378662 1654611.0 477.52063 9476.571289 END IONS BEGIN IONS TITLE=CCMSLIB00017427164 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=JGCMZPQLJGZLGF-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427164 SCANS=667 51.270721 66365.976562 53.03931 161807.15625 53.041969 797626.375 60.056492 330407.1875 67.054771 151195.21875 70.065804 1589134.5 72.081482 794390.625 76.726967 72873.445312 79.054764 95818.359375 81.070633 410449.40625 83.085907 129890.164062 88.561462 68831.984375 91.054077 86823.25 92.553726 337770.84375 93.070183 171294.875 93.717903 72938.1875 95.085953 680737.6875 97.076279 310725.6875 98.059937 137244.0 105.070038 127731.226562 107.08567 302416.28125 109.101318 343526.21875 112.087173 897382.0 113.070747 75270.53125 114.102753 1747774.0 115.086411 118728.6875 116.07074 1565871.25 119.085403 163476.28125 119.342171 81026.390625 121.101341 388474.03125 123.11718 179653.921875 130.097382 1232325.0 133.101257 206227.0625 135.116791 471997.28125 147.116425 362030.375 149.132156 643164.25 158.092117 2441284.0 161.132217 275629.4375 163.147705 374033.03125 175.118668 226886.703125 175.147873 420969.65625 177.163818 139196.6875 182.034409 66253.25 189.163712 376528.75 203.179703 209977.453125 215.179169 69198.867188 235.068604 77304.648438 264.959778 84734.664062 270.962738 77248.710938 285.257996 354920.21875 374.340881 879996.875 418.33075 2908159.0 431.373688 281809.4375 433.389069 266589.53125 459.367767 210949.109375 477.378784 15028800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427165 PEPMASS=477.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=JGCMZPQLJGZLGF-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427165 SCANS=668 53.041931 646309.4375 54.25507 47093.058594 60.056141 221990.390625 67.054863 122391.0625 70.062134 96188.0 70.065804 1690459.25 71.049507 58145.070312 72.07782 71856.328125 72.081444 775414.75 77.718033 55457.96875 81.070557 390096.59375 83.085938 140913.40625 92.551964 425054.09375 93.070198 235207.765625 95.08593 537361.1875 97.076134 326231.125 98.059891 68282.648438 105.070053 131364.859375 107.085693 449198.125 108.032303 64135.363281 109.101387 457909.84375 112.086967 1067491.5 114.102753 1838024.25 115.086456 99940.90625 116.06282 95006.5 116.070763 1746656.25 119.085312 241323.765625 121.101173 481997.75 123.116791 210809.515625 123.901283 64670.371094 130.097412 1019736.4375 133.068893 74862.476562 133.100723 182219.03125 135.116684 444270.09375 145.101028 80606.65625 147.116638 189613.8125 149.131897 526347.5 158.092102 2140371.5 158.105453 67692.382812 159.115692 63601.992188 161.131927 287325.6875 163.147751 335024.59375 175.118683 267681.375 175.134262 98240.0 175.147537 563995.5 177.163345 136957.375 189.163666 283455.65625 189.872467 55462.621094 203.178665 207031.828125 285.256744 324048.84375 362.579285 61406.316406 374.340393 732286.25 414.345581 72917.617188 417.34787 96003.414062 418.272308 79495.117188 418.330414 1907862.0 426.459412 75584.984375 431.374939 241568.84375 433.388489 282117.96875 459.368469 176788.171875 477.378662 11993713.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427166 PEPMASS=499.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=JGCMZPQLJGZLGF-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427166 SCANS=669 81.070343 11766.737305 81.372841 4797.596191 92.551453 31701.009766 95.085854 19046.806641 107.085823 8119.399902 109.101219 11747.236328 119.085442 6459.729004 121.101196 12137.664062 123.597557 6047.463867 135.116592 17250.105469 136.382126 5539.148926 138.052444 15973.15918 149.132721 8783.736328 154.049759 14807.630859 161.13205 5996.585449 162.06369 71062.429688 163.14772 13110.038086 178.127274 23212.279297 179.089722 6244.102051 180.075485 72894.742188 189.163406 12128.042969 195.001373 6102.53125 203.179199 11331.922852 204.141998 9206.605469 217.194412 11138.003906 232.173523 6597.056641 283.505554 5232.000977 328.267944 43337.308594 372.331421 6034.997559 394.307404 6152.73291 436.363403 6920.05127 439.327271 58151.394531 440.313049 60344.636719 458.297577 35515.433594 481.349701 62255.660156 499.360107 420547.65625 534.060669 5905.803711 719.167786 8884.030273 770.060181 6028.832031 940.385071 6108.160645 END IONS BEGIN IONS TITLE=CCMSLIB00017427167 PEPMASS=499.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_Pregnanolone (known isomers: 2; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N4O3/c1-16(31-25(29)30-14-4-5-23(28)24(33)34)20-8-9-21-19-7-6-17-15-18(32)10-12-26(17,2)22(19)11-13-27(20,21)3/h16-23,32H,4-15,28H2,1-3H3,(H,33,34)(H3,29,30,31)/t16?,17?,18-,19+,20-,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=JGCMZPQLJGZLGF-ACWUKUIQSA-N PUBMED=progesterone_b1.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427167 SCANS=670 52.130501 4378.782715 55.483921 4417.591309 66.851967 4870.753906 70.931053 5217.775879 74.695862 5012.112793 81.070381 9722.512695 92.548332 8492.323242 92.554657 20243.076172 93.070053 8686.463867 94.138496 4596.067383 95.085922 13227.591797 105.07019 5010.696777 107.085899 11550.125977 109.101562 12549.941406 121.10067 8267.193359 123.117393 6593.807129 135.116486 15790.28125 138.052292 10445.740234 147.116623 11691.776367 149.132416 5995.509766 154.049713 11865.954102 161.131439 9622.027344 162.064468 39524.464844 163.147873 6190.924805 170.811676 5208.219238 175.148026 9691.051758 180.062027 7507.057129 180.074005 27118.583984 189.163773 9319.770508 285.256317 14830.598633 343.712463 5314.738281 399.2724 6955.320312 439.327026 11536.395508 440.313812 23035.775391 458.303619 10473.18457 481.350922 32166.466797 499.357666 164397.515625 520.0224 6698.838867 END IONS BEGIN IONS TITLE=CCMSLIB00017427168 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XYWPBXSLMSIUMJ-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427168 SCANS=671 70.065842 32105.958984 72.081573 8924.868164 79.054749 5293.764648 81.070427 30581.681641 85.08297 4714.068848 88.0149 4922.872559 92.552818 36832.382812 93.070213 5440.683105 105.070061 5696.417969 107.085716 8772.21582 112.08696 13900.355469 114.102913 33480.011719 116.070686 34002.945312 123.11602 4680.201172 130.097366 21808.478516 133.100525 10164.994141 145.101669 8860.80957 147.116989 12383.425781 158.092056 50443.257812 159.116409 9244.588867 161.131805 9172.754883 163.147583 6289.266113 173.132645 7716.151367 175.118561 140518.453125 187.147461 11069.460938 201.163452 10374.428711 254.771591 5869.403809 283.240173 32871.859375 301.25174 7575.544922 372.325317 13818.150391 416.313385 26792.322266 457.351135 31695.519531 475.363037 272587.625 541.833679 6150.005371 698.494629 5757.453125 719.154724 7769.07666 END IONS BEGIN IONS TITLE=CCMSLIB00017427169 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XYWPBXSLMSIUMJ-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427169 SCANS=672 52.818039 32142.929688 58.244942 4357.888672 60.056252 15012.15625 67.054802 5087.495605 67.432213 4698.324219 70.065804 86355.296875 71.049751 5568.512695 72.081528 36060.410156 81.070374 19225.148438 91.054489 11569.959961 91.357773 4383.141602 92.553009 21401.828125 93.07016 16333.424805 95.085739 22949.558594 97.076363 22017.800781 98.060249 6108.883301 101.081093 5408.01123 105.070091 21735.570312 107.085632 20268.628906 109.101357 19124.925781 112.087158 74415.4375 114.102669 159351.625 116.07058 88894.453125 116.529617 5369.04834 117.069641 5952.924805 119.085487 24279.623047 121.101334 14266.37793 123.117538 7738.349609 130.097412 70166.820312 131.085342 25038.927734 133.100845 35368.828125 135.116425 10647.732422 143.085419 8034.713379 145.101089 20874.300781 147.11644 36033.773438 149.13176 7312.957031 149.457626 6428.01416 158.092072 171023.578125 159.116501 40423.472656 161.132065 18597.201172 163.147842 11729.396484 171.116974 6782.314941 173.131836 34684.183594 175.118515 66856.992188 175.147095 11513.789062 185.132355 14175.041992 187.148254 11278.196289 199.148117 10136.371094 200.154297 7009.409668 201.164612 8827.055664 215.178665 7301.272461 227.17897 32946.878906 247.446793 6930.371582 271.794403 5994.239746 283.240997 52302.164062 372.325897 13800.428711 373.912231 6469.35791 416.266205 6212.492188 416.313721 33885.808594 429.358521 13199.0625 429.532257 6318.576172 431.37439 26014.470703 453.838776 5922.97998 457.352783 19806.666016 470.800415 6102.00293 475.363007 589037.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427170 PEPMASS=475.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Arginine_dihydroprogesteron (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC(N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N4O3/c1-16(32)20-8-9-21-19-7-6-17-15-18(31(25(29)30)14-4-5-23(28)24(33)34)10-12-26(17,2)22(19)11-13-27(20,21)3/h17-23H,4-15,28H2,1-3H3,(H3,29,30)(H,33,34)/t17?,18?,19-,20+,21-,22-,23?,26-,27+/m0/s1 INCHIAUX=XYWPBXSLMSIUMJ-MGPLTCFISA-N PUBMED=progesterone_b1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427170 SCANS=673 52.815311 17446.425781 52.818001 158009.484375 60.056259 68984.140625 64.675323 14290.111328 70.06208 27011.443359 70.065788 435028.0625 71.865143 17574.492188 72.081459 165862.359375 79.054642 26813.367188 81.070396 154142.515625 87.079399 15429.026367 91.054466 40699.664062 92.547943 29573.072266 92.554283 44843.710938 93.070107 62033.40625 95.085808 103675.65625 97.076378 96734.671875 98.05999 26576.535156 103.551239 15324.158203 105.070084 102258.15625 107.085518 108200.039062 109.101402 70826.585938 110.49157 14977.386719 112.087029 345699.53125 113.071159 18423.720703 114.102707 747713.4375 116.062691 35142.457031 116.07061 465926.84375 116.078796 24452.291016 117.070221 30500.970703 119.085518 112405.351562 121.101097 85355.101562 123.117462 26864.439453 129.070068 21584.707031 130.09729 315935.5625 131.085358 93021.179688 133.100876 129062.21875 135.116501 47565.351562 140.081909 18344.017578 143.085358 26693.935547 145.100723 83636.828125 147.116516 168783.578125 149.132233 69250.554688 157.100754 46536.984375 158.078552 24645.232422 158.092102 851275.8125 158.105576 24240.423828 159.116638 148206.546875 161.132126 75517.265625 163.148087 51259.265625 171.116394 27898.791016 173.131912 141789.65625 175.118576 481262.1875 175.147736 54227.046875 184.068527 16096.297852 185.132599 44296.058594 186.14183 16770.800781 187.147842 64272.011719 189.163284 20604.546875 199.147812 35981.183594 201.163849 41073.480469 213.163406 66452.125 215.179779 29493.142578 227.179031 84220.515625 283.241394 216529.203125 294.433533 18097.476562 320.910217 16711.339844 349.460144 16836.349609 372.324371 82034.28125 387.829346 17137.955078 398.303406 20110.914062 410.664276 18797.222656 415.327942 20770.123047 416.314728 246517.46875 429.356964 52755.308594 431.372559 99743.054688 457.350677 71373.257812 458.335815 16395.855469 475.363068 2974839.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427171 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=LRRPALYZXDXCQT-BPRKKWCRSA-N PUBMED=progesterone_b1.mzML:scan:2415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427171 SCANS=674 79.054817 7070.591797 81.070198 23406.671875 91.05452 9105.433594 92.547798 10739.083984 92.554222 17053.902344 93.069908 8485.165039 95.085777 24625.550781 105.07003 21728.75 107.085403 22434.550781 109.101227 16555.371094 119.085503 14423.553711 120.080872 62710.320312 121.101044 22209.390625 123.116249 12642.134766 131.085663 9417.298828 133.100876 22513.886719 133.804764 4910.954102 135.116608 23723.408203 138.659042 4881.947266 145.100937 23359.109375 147.116364 25569.363281 149.132034 18937.892578 150.054703 12667.287109 157.803909 5792.310059 159.116333 24473.236328 161.132111 20622.546875 161.353363 5149.250977 163.147507 13971.057617 168.065186 22545.59375 172.124268 6324.099121 173.13266 11630.941406 175.147461 21155.458984 177.163635 12053.027344 180.064972 10492.758789 180.101486 59435.40625 185.132812 6822.04248 187.147308 13969.737305 189.163467 15817.450195 203.179565 12293.49707 213.162964 11668.844727 227.177719 5931.49707 285.256409 12905.671875 297.256317 17647.292969 345.149597 5784.079102 376.016235 6526.260254 396.873047 5750.411621 464.2771 14990.693359 482.320282 159231.625 482.364197 142847.359375 END IONS BEGIN IONS TITLE=CCMSLIB00017427172 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=LRRPALYZXDXCQT-BPRKKWCRSA-N PUBMED=progesterone_b1.mzML:scan:3381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427172 SCANS=675 53.591599 102077.328125 55.054958 25262.492188 57.07066 17388.054688 61.479469 11205.398438 62.323849 10510.982422 63.200779 11898.678711 63.6712 13033.494141 64.807243 10924.425781 67.054817 53780.257812 69.070427 52405.597656 76.901657 12512.564453 79.054802 83650.570312 81.070419 241697.609375 83.085983 55594.34375 91.054497 124277.75 92.55101 58302.734375 93.070251 156408.171875 95.080383 19928.648438 95.08593 260125.0 97.101486 28279.681641 101.659782 12956.426758 105.070084 337503.4375 107.078346 12195.298828 107.085732 313688.96875 109.064911 20322.257812 109.101379 176022.375 111.080093 15211.204102 111.116966 25936.330078 117.070061 119599.265625 118.416107 11875.245117 119.085587 252024.890625 121.101173 143613.09375 123.080589 19702.96875 123.11676 207737.046875 129.069962 55127.941406 131.085388 338638.71875 133.100922 418328.25 133.110992 21933.541016 135.116653 172744.46875 135.881622 13250.397461 136.039001 154825.90625 137.096024 70998.695312 137.132263 58468.589844 143.085327 121144.789062 144.092743 22049.693359 145.100876 296312.34375 147.116531 572068.75 149.132217 76086.9375 151.111465 38526.945312 151.147812 21721.910156 154.049713 242110.46875 155.755753 12261.168945 157.100861 184030.109375 158.108322 14559.979492 158.262939 12193.236328 159.103378 18442.302734 159.116486 429399.875 159.128937 25484.560547 161.132172 325206.3125 163.147446 89714.351562 165.163437 12424.46875 166.050171 35255.238281 167.053207 28627.001953 171.11644 108511.875 172.124039 20512.167969 173.132278 277587.0625 175.147308 88076.703125 175.17189 13732.882812 177.163223 54890.628906 182.016693 13502.099609 185.131882 123453.945312 187.147537 292279.28125 189.16333 83269.28125 191.17955 21427.699219 191.40947 13441.737305 199.147598 185278.296875 200.155136 78815.65625 200.613098 13847.240234 201.163284 167940.3125 203.179855 36270.910156 213.163269 331601.15625 214.172394 17443.802734 215.17897 206838.65625 217.193848 29675.958984 227.178848 218071.0 229.19519 36851.394531 241.194458 84587.070312 249.802444 13693.123047 254.202042 24882.435547 255.210281 58900.972656 269.226044 27663.486328 271.24173 163063.234375 297.256927 887850.25 329.28479 19559.447266 345.179504 13054.589844 450.297577 100192.828125 464.312439 22508.875 482.325256 2000204.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427173 PEPMASS=482.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=LRRPALYZXDXCQT-BPRKKWCRSA-N PUBMED=progesterone_b1.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427173 SCANS=676 53.591461 4787.28418 63.396839 5000.175781 64.25502 4728.027832 66.604202 5163.20752 67.054787 5876.259766 76.38504 4400.933105 81.070473 33383.007812 91.054489 12245.050781 92.548119 13636.966797 92.554459 18602.3125 93.070129 16940.833984 95.086121 29619.345703 105.070061 30653.025391 107.085907 27141.277344 109.101311 21380.730469 117.070099 11435.962891 119.049133 12688.289062 119.085632 35337.148438 121.101593 27501.177734 123.043991 12037.323242 123.116707 9058.842773 131.085373 16986.800781 133.1008 48953.117188 135.11673 12270.926758 136.075699 38956.214844 143.085602 8291.015625 145.101074 31880.527344 147.044189 9641.883789 147.116486 57954.949219 149.131882 25598.097656 157.101074 8661.378906 159.116699 61074.175781 161.132141 42658.324219 163.148117 27746.470703 165.054138 42159.164062 171.11673 13483.582031 173.132004 57262.773438 175.147415 28068.962891 182.080933 94110.375 185.132202 14185.22168 187.147537 29834.648438 189.1633 7781.290527 199.147644 16145.081055 200.156387 8122.29834 201.162476 9181.292969 202.980087 5381.483887 203.179138 8161.018555 213.163147 37239.015625 215.179428 5181.07666 227.178421 16809.996094 241.196014 7714.543945 283.24118 135667.9375 482.325684 94257.460938 END IONS BEGIN IONS TITLE=CCMSLIB00017427174 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyrosine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H43NO4/c1-18(32)24-10-11-25-23-9-6-20-17-21(12-14-29(20,2)26(23)13-15-30(24,25)3)31-27(28(34)35)16-19-4-7-22(33)8-5-19/h4-5,7-8,20-21,23-27,31,33H,6,9-17H2,1-3H3,(H,34,35)/t20?,21?,23-,24+,25-,26-,27?,29-,30+/m0/s1 INCHIAUX=LRRPALYZXDXCQT-BPRKKWCRSA-N PUBMED=progesterone_b1.mzML:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427174 SCANS=677 51.590672 13346.492188 54.943779 3761.938721 55.20665 4075.746826 58.358768 5330.910156 58.482479 5199.439453 81.070503 38654.117188 84.235733 5286.102539 88.021988 14442.830078 91.05442 8593.352539 92.548714 14744.921875 92.55497 14858.179688 93.07016 12110.546875 95.085777 15420.290039 102.037453 50342.714844 102.054832 13176.543945 105.070137 13753.086914 107.085503 20048.453125 109.101471 13013.185547 119.085747 13642.576172 121.101067 13028.966797 130.03215 8901.048828 133.101105 11198.232422 134.062958 7470.064941 135.116333 12512.735352 136.075943 4894.351562 144.047379 8344.016602 145.100861 11239.330078 147.116669 19899.238281 148.042572 61647.28125 149.132599 16392.966797 150.057465 8782.367188 159.116486 11925.085938 159.541428 4947.800781 161.131897 31969.013672 162.058121 76644.375 163.148331 9605.570312 165.054886 5214.84375 173.131577 9032.414062 175.148087 10844.472656 182.080887 9915.332031 187.147644 9402.152344 188.069687 6863.474609 188.157974 6219.194336 189.163376 10685.467773 190.090103 7399.02832 199.149078 4988.284668 201.162537 6323.183105 203.179092 6273.962402 215.180222 5734.156738 283.240997 45075.824219 297.259369 7960.962891 309.829193 6398.541504 325.845062 5598.44873 441.315582 43454.117188 464.322205 215190.6875 464.41748 6756.507812 482.284241 10952.416016 END IONS BEGIN IONS TITLE=CCMSLIB00017427175 PEPMASS=432.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=BSHUXUOPEHGJIH-GSWLEZAISA-N PUBMED=progesterone_b1.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427175 SCANS=678 63.39854 10183.176758 67.054962 52247.117188 69.070557 67504.148438 70.065727 13818.716797 79.054771 56264.714844 81.066147 24796.78125 81.07048 265973.28125 83.086121 39266.929688 86.096901 87675.445312 90.037613 93761.421875 91.05455 89445.34375 92.549103 60751.390625 92.555412 22396.048828 93.07032 182432.671875 95.085907 263578.53125 97.10154 38313.878906 104.053108 269679.84375 105.070137 247317.5 107.085732 294892.59375 108.07148 30390.875 109.065247 13748.762695 109.101318 192241.203125 111.897598 12551.15918 112.257629 11942.866211 117.069832 79332.265625 118.03196 77538.617188 118.622871 11758.900391 119.085609 256896.28125 119.093399 20840.132812 121.101212 335798.1875 123.116722 147168.734375 125.380257 11195.004883 129.070099 33557.210938 130.086273 45049.542969 131.085205 214638.296875 131.093857 18971.736328 132.101852 199768.265625 133.100952 475753.46875 135.116577 217126.90625 136.039078 34618.742188 137.13237 58063.914062 143.085052 67315.0625 144.092941 20084.169922 145.101044 300377.90625 147.116547 560841.9375 147.128433 26559.667969 149.09613 39312.90625 149.132416 164631.984375 151.111923 38379.59375 151.148422 25712.181641 157.101074 130668.96875 158.107559 13580.868164 159.116577 571943.3125 161.132156 318717.125 163.147781 157689.15625 165.163528 22397.207031 171.116592 119269.382812 173.132156 377561.3125 175.14798 160112.234375 177.163651 115968.40625 185.132156 153768.5625 186.140244 19860.574219 187.147751 345549.5625 189.163025 106668.320312 191.179291 43746.5625 199.147934 197378.03125 199.164719 19271.789062 200.155716 65946.320312 201.163666 155410.640625 203.178879 94538.828125 206.367767 11849.943359 213.163208 337174.9375 215.178879 183755.953125 217.195465 45960.671875 227.179108 245821.109375 229.195953 18121.509766 231.17511 14539.313477 241.194641 87432.085938 253.061523 14544.599609 254.202713 31341.439453 255.211014 57107.851562 257.225708 26320.474609 271.242035 29596.988281 283.241394 569511.75 283.274231 19239.46875 297.206512 18716.287109 297.256989 586029.6875 301.251862 49353.253906 315.079895 27039.033203 315.269684 22149.40625 372.855865 14668.205078 382.846191 12677.381836 404.216614 17267.962891 404.24234 24196.382812 404.297211 773177.25 432.172546 42703.21875 432.292816 4930312.5 432.346893 890593.0625 432.433563 14534.383789 475.233093 13791.224609 507.082275 15814.801758 574.887634 16816.720703 719.241272 16145.171875 751.256409 13493.487305 END IONS BEGIN IONS TITLE=CCMSLIB00017427176 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=BSHUXUOPEHGJIH-GSWLEZAISA-N PUBMED=progesterone_b1.mzML:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427176 SCANS=679 52.479012 95264.875 59.049992 3964711.5 62.16362 75376.507812 65.380409 95300.296875 67.054817 162062.734375 70.062073 165835.171875 70.065819 2775080.0 71.105873 106095.65625 79.054733 93284.890625 81.070488 520588.125 83.086166 138019.203125 84.811897 94612.0625 85.911163 99487.109375 89.626343 80080.179688 89.714157 85166.046875 92.55088 602273.75 93.070198 349636.96875 94.789467 106710.53125 95.085869 694541.6875 105.070107 271745.5625 107.085716 386513.375 108.08445 95308.859375 109.101387 396886.40625 114.372093 94700.351562 116.070717 6558548.5 117.170517 114883.796875 119.085693 219731.5 121.101112 534201.0625 123.116783 286696.40625 133.100983 258733.1875 135.11705 531756.8125 137.131973 149041.515625 147.116867 295885.03125 149.132202 708077.1875 161.132431 407540.625 163.147842 451982.59375 175.147873 883655.625 189.164124 520040.53125 203.178833 243705.515625 214.071091 115867.257812 229.194702 123166.445312 237.432816 101881.445312 285.257263 397384.34375 386.340302 286761.625 400.320679 400382.8125 432.346313 32151216.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427177 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=BSHUXUOPEHGJIH-GSWLEZAISA-N PUBMED=progesterone_b1.mzML:scan:2591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427177 SCANS=680 50.11515 11301.37207 51.051708 12594.71582 55.402809 12034.592773 58.416161 13627.516602 59.049961 610803.25 61.649979 11827.90625 67.05513 17497.628906 70.065811 582869.9375 81.07029 64353.757812 87.87748 15805.193359 92.549507 58756.796875 92.569504 14780.22168 93.070122 48047.085938 95.085922 102137.945312 97.167084 13100.483398 105.070229 34820.597656 107.085709 72241.601562 108.084587 22214.609375 109.101334 60939.449219 116.070702 1453973.625 116.082573 22566.921875 119.085442 42725.175781 121.100937 77262.507812 123.116653 38464.945312 133.101135 52151.742188 134.806412 17056.949219 135.11673 64802.164062 147.116577 47512.050781 149.132355 83944.5625 161.132172 68591.546875 163.147476 36456.242188 175.147888 126490.914062 177.163986 29039.179688 184.134689 13293.670898 189.163696 65169.636719 196.316589 15224.692383 203.179199 45145.085938 229.19635 19071.554688 235.06192 15969.912109 285.25708 110949.953125 386.340637 28401.539062 432.346222 5546207.0 432.468628 46901.644531 END IONS BEGIN IONS TITLE=CCMSLIB00017427178 PEPMASS=454.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=BSHUXUOPEHGJIH-GSWLEZAISA-N PUBMED=progesterone_b1.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427178 SCANS=681 63.32024 8663.989258 67.054787 41653.410156 69.070633 17319.144531 73.43605 7978.368652 79.054688 62177.9375 81.065598 10369.908203 81.070389 326252.78125 83.085899 38111.28125 91.05468 84399.773438 92.548897 27170.902344 93.070213 159608.625 95.080322 17995.507812 95.085938 240491.296875 97.064392 10321.973633 97.101418 37635.667969 105.070122 255614.078125 107.085693 237418.53125 109.094437 12418.820312 109.101387 225609.671875 111.116882 10862.635742 116.989067 12147.405273 117.070099 55324.335938 119.085579 279507.15625 121.101181 367145.96875 123.116783 92621.398438 129.06955 33042.945312 131.085327 199565.75 133.100967 492030.4375 133.11113 20895.253906 135.116547 214162.390625 136.039078 108532.460938 137.095718 24136.527344 137.13208 52095.0625 138.052322 40649.957031 143.08551 62834.292969 144.093063 21415.664062 145.10083 241672.765625 145.837753 10203.125977 147.116531 531711.75 147.128403 25412.240234 149.095734 34126.679688 149.132187 391805.1875 149.144135 14787.569336 151.111221 108902.984375 151.147903 35209.953125 152.03389 30475.0 154.036957 17376.773438 154.04953 345936.09375 154.059616 7042.668457 157.100891 93545.03125 159.103165 25619.972656 159.116531 607100.5 159.126541 11622.958008 161.09581 15036.217773 161.118576 18762.900391 161.132065 416794.4375 163.111282 11596.196289 163.147736 303400.65625 165.126953 14066.575195 165.163269 47315.84375 171.116104 66069.84375 173.132034 500614.78125 173.14711 24150.498047 175.14769 242283.96875 177.127014 24889.302734 177.163345 67383.367188 180.065323 55176.527344 183.117279 11987.724609 185.131882 144491.890625 186.13974 20702.052734 187.147659 328207.4375 189.162811 123803.992188 199.147842 142372.0 200.155991 50677.84375 201.163727 171664.609375 203.178955 145275.546875 213.16333 304134.59375 214.169769 17348.179688 215.178604 108909.203125 217.19429 31185.40625 227.178741 231263.0625 228.186462 12727.355469 229.19545 18464.175781 239.17749 12615.286133 241.194214 54940.507812 243.210205 15026.079102 254.201218 23097.427734 255.209305 38639.863281 257.225922 28415.800781 273.258575 16040.331055 283.241272 2410901.25 283.306213 17479.441406 285.257385 67253.867188 301.252075 153681.140625 329.100464 10704.850586 386.344086 11412.481445 408.323883 37300.476562 454.335876 1143987.875 718.122559 14349.033203 END IONS BEGIN IONS TITLE=CCMSLIB00017427179 PEPMASS=449.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-18,20-24,28H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=BSHUXUOPEHGJIH-GSWLEZAISA-N PUBMED=progesterone_b1.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427179 SCANS=682 62.36927 5821.252441 64.599869 5060.464844 67.055061 30942.208984 68.801132 5196.960938 69.070473 7394.668945 70.06572 25917.544922 78.35463 5214.738281 79.054848 22722.875 81.070419 121824.179688 82.827919 6176.329102 83.086052 32906.796875 84.044907 180890.65625 84.049637 13072.057617 84.08123 9815.374023 87.055733 16438.304688 88.039787 16600.556641 91.054657 13670.338867 92.210892 5556.152832 92.552002 26517.802734 93.070236 78208.6875 95.049217 6484.755859 95.079681 7018.088379 95.085876 169205.609375 97.101631 15265.538086 101.071327 46081.382812 102.055161 84108.648438 105.070091 47626.011719 107.085693 104815.796875 109.10141 117644.125 115.086639 46664.171875 116.07061 40082.765625 119.085564 53731.746094 121.101227 135977.828125 123.11676 96057.15625 130.049744 995171.625 130.086151 10586.858398 131.084946 8621.011719 133.101181 74388.351562 135.116608 167528.953125 135.127197 7860.144531 137.131546 34407.03125 145.100891 9237.639648 147.076141 759282.1875 147.116333 101147.921875 148.060654 8527.776367 149.132263 225709.875 149.144379 10453.900391 151.147369 10607.332031 159.116623 19194.859375 161.132187 123737.664062 163.147781 133031.234375 166.934677 6965.394531 168.300095 7587.657715 170.568756 5799.428711 175.133286 12057.775391 175.147812 189778.40625 175.163116 11356.706055 177.162903 57066.011719 187.147873 12820.530273 189.163391 159666.765625 201.163208 21564.056641 203.17897 106295.046875 215.17868 29797.064453 218.378128 7761.240723 229.19426 31263.328125 243.208633 9741.44043 259.241241 25201.505859 283.240997 14621.152344 285.256989 189484.765625 378.511078 6514.321777 390.297485 47516.882812 403.331848 29120.132812 408.75769 6604.432617 431.278534 15086.458984 431.361633 43033.265625 432.348663 54755.851562 449.334717 3096699.25 449.501373 12184.036133 450.303711 6754.020996 516.667175 6793.784668 717.980042 8142.969238 732.037231 9376.410156 732.176819 6765.776855 823.691528 7666.45166 END IONS BEGIN IONS TITLE=CCMSLIB00017427180 PEPMASS=378.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1 INCHIAUX=NIVKPCPJXADPOS-YHQRSRBLSA-N PUBMED=progesterone_b1.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427180 SCANS=683 55.055019 28959.5625 62.955372 12521.183594 67.054916 77579.703125 69.070312 25324.089844 70.200653 10503.993164 76.03566 24141.21875 76.039917 480938.78125 79.054611 55063.714844 80.751778 12324.962891 81.070427 391954.53125 81.075127 7861.147949 83.086128 86512.601562 91.05471 29910.460938 92.548798 47463.84375 92.555069 45682.898438 93.070259 263345.5625 95.079674 17419.056641 95.085876 491794.625 97.101387 45368.648438 105.069832 99253.773438 107.079079 21801.267578 107.085777 277271.21875 109.094276 22333.789062 109.101341 343409.21875 111.11705 17074.414062 119.085342 135331.4375 121.101181 368775.21875 123.116707 194347.203125 133.100937 176280.109375 135.116592 440957.25 135.12442 8193.009766 137.132172 93222.375 145.100266 33090.566406 147.116577 223966.640625 149.132294 691316.5625 149.144516 27233.072266 151.147751 39109.222656 159.116089 22816.023438 160.537399 13212.710938 161.132156 345644.0625 163.147827 339149.875 173.131805 35105.378906 175.147781 465838.8125 175.163025 25402.189453 177.163391 153234.03125 187.147934 37622.535156 187.959106 13502.597656 189.163437 468429.0625 191.17894 25809.966797 201.1633 47503.0 203.178925 336335.65625 215.178802 66160.257812 217.194351 24790.681641 229.194305 103684.195312 243.209976 34184.019531 259.240753 96858.203125 285.256989 955420.8125 337.293793 13795.152344 378.298889 1630662.25 387.66153 15697.920898 END IONS BEGIN IONS TITLE=CCMSLIB00017427181 PEPMASS=378.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1 INCHIAUX=NIVKPCPJXADPOS-YHQRSRBLSA-N PUBMED=progesterone_b1.mzML:scan:1968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427181 SCANS=684 51.644051 6890.526367 55.054958 18171.925781 56.474079 6184.773438 67.054947 42931.292969 69.070389 17129.59375 76.03994 143925.96875 79.054733 27209.505859 81.070427 175364.0 83.086151 49717.375 86.36544 7029.580078 91.054779 17047.585938 92.55352 48575.210938 93.070312 89594.515625 95.085907 226747.09375 97.101372 28334.1875 105.070251 42628.773438 107.085777 143255.46875 109.10141 153213.578125 119.085678 66944.085938 121.101227 175677.484375 123.116829 105277.460938 131.084763 12488.078125 133.100998 77759.78125 135.116699 214609.953125 136.545425 7262.810059 137.132294 51051.1875 145.100708 12890.625977 147.116714 108822.570312 149.132324 352839.0 149.144409 15086.050781 151.14856 14174.365234 159.116074 18118.820312 161.132095 155001.96875 161.144989 13501.943359 163.147781 183041.71875 173.131897 10740.961914 175.147858 262309.71875 177.163239 60127.554688 179.003342 8076.312988 187.147919 18547.466797 189.163467 239448.015625 201.162964 20095.148438 203.179077 148259.796875 215.179855 36514.113281 217.194565 27315.361328 229.194519 40333.105469 243.208801 11073.77832 259.240753 62218.277344 285.256866 540818.9375 303.267761 14615.100586 317.111145 7514.884766 378.299194 865762.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017427182 PEPMASS=378.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NO3/c1-14(24-13-21(26)27)18-6-7-19-17-5-4-15-12-16(25)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24-25H,4-13H2,1-3H3,(H,26,27)/t14?,15?,16-,17+,18-,19+,20+,22+,23-/m1/s1 INCHIAUX=NIVKPCPJXADPOS-YHQRSRBLSA-N PUBMED=progesterone_b1.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427182 SCANS=685 51.458179 4493.032715 55.054932 12379.427734 58.124969 4681.464355 63.487789 4475.260742 67.054993 39830.601562 69.070427 16250.115234 76.039963 128446.648438 79.054764 30500.294922 81.070427 152256.203125 83.086243 36521.765625 91.054459 24104.052734 92.551964 34381.257812 93.070343 88449.398438 94.601173 5908.355957 95.085907 217751.34375 97.101372 17487.119141 100.307983 5755.26123 105.070007 52290.929688 105.225159 5695.481934 107.085777 112960.671875 109.094383 8866.157227 109.101433 167183.265625 111.116783 6596.750488 119.085648 74828.359375 121.101196 175216.25 123.116791 87831.71875 131.084763 10126.571289 133.101059 83210.273438 135.106171 7793.004395 135.116669 258042.453125 135.125443 4496.84375 137.132355 41095.878906 143.74501 6741.794434 145.100845 12236.089844 147.116577 113821.5 149.132294 242337.546875 151.147751 26509.046875 159.116684 20483.525391 161.120499 10216.402344 161.13237 136600.6875 163.147858 140699.28125 165.1633 27277.705078 173.131699 19799.679688 175.147812 242410.234375 175.163208 9971.393555 177.163589 89942.265625 187.147644 13406.854492 189.163437 164260.703125 191.178848 39689.453125 201.16272 34657.0 201.499695 6275.97998 203.179184 127629.476562 215.179169 41860.445312 217.194824 17446.076172 229.194046 38879.941406 243.209381 7610.891602 259.241699 35715.699219 285.256989 473412.125 285.282532 5079.235352 303.266785 21485.869141 344.758087 8339.991211 378.298615 553414.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427183 PEPMASS=418.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MIODIJQDWRBJOL-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427183 SCANS=686 51.82658 123934.929688 54.480209 115552.125 55.05492 409747.1875 61.9021 139133.484375 64.258377 126384.476562 64.427788 118431.140625 67.054947 1351517.625 69.070419 458798.90625 70.062103 280561.875 70.065826 5682811.0 72.822868 126682.429688 77.499939 125040.945312 79.054863 729452.625 81.065559 167884.578125 81.070427 5405162.0 83.086067 1210159.875 91.054703 483470.0 92.552422 1038229.8125 93.065041 246459.84375 93.070297 2841646.75 95.079659 212738.515625 95.085907 6572185.0 95.090813 112886.492188 97.101387 587441.125 104.58078 428104.625 105.070107 1766775.125 107.085747 4028854.75 107.091797 91234.5 107.093102 153718.921875 109.094208 289946.21875 109.101372 3711327.25 114.054802 297540.125 116.070686 16220192.0 118.031761 338715.53125 119.085564 1994630.0 121.101189 5132325.0 123.116829 2394986.0 131.084961 236884.625 133.100998 2426640.25 135.116608 4705935.5 137.132446 868404.4375 145.101044 506768.90625 147.116653 2181521.75 149.132263 6851173.5 149.144363 314753.40625 151.147949 297099.90625 159.116547 623058.75 161.132172 3586851.75 161.144989 277353.15625 163.147614 3805167.25 173.132141 610721.8125 175.147827 5163603.5 175.163071 236886.359375 176.157303 174721.703125 177.1633 1487794.0 187.148132 682950.125 189.163437 3918114.5 201.163528 593864.8125 203.17926 2699711.75 214.015106 185574.0625 215.179413 562259.5 217.19577 338775.59375 229.194702 868448.625 243.209488 306101.34375 253.137115 153796.3125 259.240814 620593.6875 283.241333 1002159.125 283.915192 175607.0 284.245178 254545.90625 285.256653 3481023.75 355.050537 153400.21875 372.324951 698742.0 418.213898 621873.5 418.237396 480183.25 418.330475 95089984.0 418.42337 559702.3125 418.446869 694974.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427184 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MIODIJQDWRBJOL-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427184 SCANS=687 55.054909 1053435.5 59.293079 427800.46875 67.054878 2945137.0 69.070213 709423.875 70.062134 1103157.25 70.065842 20439160.0 72.443611 480175.09375 79.05468 2147994.25 81.07045 12613602.0 83.086067 4473821.0 83.377792 498868.46875 91.054718 1439715.125 92.549133 2283846.25 92.555473 908400.1875 93.070328 6942741.5 95.085922 14375060.0 97.101402 1745985.5 104.580887 1165323.5 105.070282 3190330.0 107.085831 7857735.5 108.992668 554022.5625 109.101463 9614544.0 116.070717 53981816.0 116.07756 1018971.125 119.085709 5367933.0 121.101303 11113847.0 123.116821 6306871.0 131.085312 697098.5 133.101074 4747026.0 135.11673 11109221.0 137.132126 2018298.75 145.100815 796905.4375 147.116577 6573981.5 149.010025 502862.8125 149.132248 17040534.0 149.227097 657530.625 151.147476 679108.5 159.116699 840381.25 161.132324 7752565.0 163.147812 10090701.0 173.132401 742753.0 175.147736 13698293.0 177.163635 3586985.75 187.148727 811877.375 189.163513 9746057.0 201.162811 963236.125 203.17923 6031261.0 215.179413 1686855.5 217.193405 634751.75 229.194412 1237145.75 233.196167 563018.5625 243.209915 891839.375 252.188431 562153.4375 259.24057 1304274.125 285.256958 7096562.5 372.32489 1293962.25 400.320129 1244554.0 418.213989 1839191.25 418.330536 245843952.0 418.446808 1926169.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427185 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MIODIJQDWRBJOL-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427185 SCANS=688 55.05508 725132.9375 55.319569 331880.09375 67.054771 1594254.75 69.013901 339120.5 69.07058 560575.625 70.062088 744352.9375 70.065781 12737753.0 72.484154 381834.9375 79.054573 901661.125 81.070412 8856586.0 83.086189 1719933.375 91.054512 847593.0625 92.550888 1915485.875 93.070236 3740339.5 95.079567 401143.5625 95.085869 9547910.0 96.020187 363318.5 97.101303 894644.125 105.070084 2243887.25 107.085747 5542305.0 109.101257 7272327.5 110.57975 395885.15625 116.070679 29496096.0 116.082657 481981.6875 119.085426 3311737.75 121.10125 6423689.0 123.11676 3666205.5 131.085419 533562.0625 133.100861 3396431.25 135.116562 6375890.0 137.132233 1581559.625 145.101028 641613.4375 147.116577 4342336.5 149.132233 10117384.0 151.147644 389085.46875 159.116547 771644.0 161.131927 5247910.5 163.147842 5548959.0 173.131897 613110.5 173.588272 412586.65625 175.147736 7252481.5 177.163971 1731845.375 187.147598 627423.1875 189.163452 6099920.5 201.163528 605005.125 202.042953 359410.84375 203.178848 3472347.25 215.179001 1312704.75 217.194748 463256.53125 229.195007 897333.5 259.241577 1180165.125 283.242188 1079616.75 285.257355 5123529.0 286.80777 357286.6875 323.8862 474475.25 386.552002 408918.625 418.330414 112192960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427186 PEPMASS=440.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-18-10-12-25(4)17(14-18)6-7-19-21-9-8-20(16(3)28)26(21,5)13-11-22(19)25/h15,17-23,27H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MIODIJQDWRBJOL-ODHYGXBLSA-N PUBMED=progesterone_b1.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427186 SCANS=689 59.50922 4076.413574 61.924919 4183.016113 72.662666 4758.332031 78.729683 4355.402832 81.07032 14991.580078 91.161789 4519.618652 92.547867 9501.862305 92.554169 14033.786133 93.070198 15773.625 95.085991 23115.123047 105.069847 6782.428223 107.08567 13449.100586 109.101273 14318.567383 109.738823 4419.223633 109.803017 5159.632324 110.071449 86057.859375 119.085297 5213.775879 121.10112 15529.239258 133.100815 11882.895508 135.116608 17867.316406 135.195404 4988.105957 147.116486 17016.542969 149.131821 10733.819336 156.076477 125570.734375 161.131485 11617.957031 172.105225 5925.049316 175.148239 12396.960938 181.193802 4899.819336 181.58667 5491.442383 183.24028 4763.707031 189.163681 8107.204102 285.257202 10290.749023 313.641235 5389.410645 345.337463 5420.419922 440.31665 361282.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017427187 PEPMASS=418.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=ZLBDJNMSMRJNPL-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427187 SCANS=690 51.82658 123934.929688 54.480209 115552.125 55.05492 409747.1875 61.9021 139133.484375 64.258377 126384.476562 64.427788 118431.140625 67.054947 1351517.625 69.070419 458798.90625 70.062103 280561.875 70.065826 5682811.0 72.822868 126682.429688 77.499939 125040.945312 79.054863 729452.625 81.065559 167884.578125 81.070427 5405162.0 83.086067 1210159.875 91.054703 483470.0 92.552422 1038229.8125 93.065041 246459.84375 93.070297 2841646.75 95.079659 212738.515625 95.085907 6572185.0 95.090813 112886.492188 97.101387 587441.125 104.58078 428104.625 105.070107 1766775.125 107.085747 4028854.75 107.091797 91234.5 107.093102 153718.921875 109.094208 289946.21875 109.101372 3711327.25 114.054802 297540.125 116.070686 16220192.0 118.031761 338715.53125 119.085564 1994630.0 121.101189 5132325.0 123.116829 2394986.0 131.084961 236884.625 133.100998 2426640.25 135.116608 4705935.5 137.132446 868404.4375 145.101044 506768.90625 147.116653 2181521.75 149.132263 6851173.5 149.144363 314753.40625 151.147949 297099.90625 159.116547 623058.75 161.132172 3586851.75 161.144989 277353.15625 163.147614 3805167.25 173.132141 610721.8125 175.147827 5163603.5 175.163071 236886.359375 176.157303 174721.703125 177.1633 1487794.0 187.148132 682950.125 189.163437 3918114.5 201.163528 593864.8125 203.17926 2699711.75 214.015106 185574.0625 215.179413 562259.5 217.19577 338775.59375 229.194702 868448.625 243.209488 306101.34375 253.137115 153796.3125 259.240814 620593.6875 283.241333 1002159.125 283.915192 175607.0 284.245178 254545.90625 285.256653 3481023.75 355.050537 153400.21875 372.324951 698742.0 418.213898 621873.5 418.237396 480183.25 418.330475 95089984.0 418.42337 559702.3125 418.446869 694974.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427188 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=ZLBDJNMSMRJNPL-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427188 SCANS=691 55.054909 1053435.5 59.293079 427800.46875 67.054878 2945137.0 69.070213 709423.875 70.062134 1103157.25 70.065842 20439160.0 72.443611 480175.09375 79.05468 2147994.25 81.07045 12613602.0 83.086067 4473821.0 83.377792 498868.46875 91.054718 1439715.125 92.549133 2283846.25 92.555473 908400.1875 93.070328 6942741.5 95.085922 14375060.0 97.101402 1745985.5 104.580887 1165323.5 105.070282 3190330.0 107.085831 7857735.5 108.992668 554022.5625 109.101463 9614544.0 116.070717 53981816.0 116.07756 1018971.125 119.085709 5367933.0 121.101303 11113847.0 123.116821 6306871.0 131.085312 697098.5 133.101074 4747026.0 135.11673 11109221.0 137.132126 2018298.75 145.100815 796905.4375 147.116577 6573981.5 149.010025 502862.8125 149.132248 17040534.0 149.227097 657530.625 151.147476 679108.5 159.116699 840381.25 161.132324 7752565.0 163.147812 10090701.0 173.132401 742753.0 175.147736 13698293.0 177.163635 3586985.75 187.148727 811877.375 189.163513 9746057.0 201.162811 963236.125 203.17923 6031261.0 215.179413 1686855.5 217.193405 634751.75 229.194412 1237145.75 233.196167 563018.5625 243.209915 891839.375 252.188431 562153.4375 259.24057 1304274.125 285.256958 7096562.5 372.32489 1293962.25 400.320129 1244554.0 418.213989 1839191.25 418.330536 245843952.0 418.446808 1926169.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427189 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=ZLBDJNMSMRJNPL-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427189 SCANS=692 55.05508 725132.9375 55.319569 331880.09375 67.054771 1594254.75 69.013901 339120.5 69.07058 560575.625 70.062088 744352.9375 70.065781 12737753.0 72.484154 381834.9375 79.054573 901661.125 81.070412 8856586.0 83.086189 1719933.375 91.054512 847593.0625 92.550888 1915485.875 93.070236 3740339.5 95.079567 401143.5625 95.085869 9547910.0 96.020187 363318.5 97.101303 894644.125 105.070084 2243887.25 107.085747 5542305.0 109.101257 7272327.5 110.57975 395885.15625 116.070679 29496096.0 116.082657 481981.6875 119.085426 3311737.75 121.10125 6423689.0 123.11676 3666205.5 131.085419 533562.0625 133.100861 3396431.25 135.116562 6375890.0 137.132233 1581559.625 145.101028 641613.4375 147.116577 4342336.5 149.132233 10117384.0 151.147644 389085.46875 159.116547 771644.0 161.131927 5247910.5 163.147842 5548959.0 173.131897 613110.5 173.588272 412586.65625 175.147736 7252481.5 177.163971 1731845.375 187.147598 627423.1875 189.163452 6099920.5 201.163528 605005.125 202.042953 359410.84375 203.178848 3472347.25 215.179001 1312704.75 217.194748 463256.53125 229.195007 897333.5 259.241577 1180165.125 283.242188 1079616.75 285.257355 5123529.0 286.80777 357286.6875 323.8862 474475.25 386.552002 408918.625 418.330414 112192960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427190 PEPMASS=440.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Proline_Pregnanolone (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC([C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N1CCCC1C(=O)O INCHI=InChI=1S/C26H43NO3/c1-16(27-14-4-5-23(27)24(29)30)20-8-9-21-19-7-6-17-15-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,29,30)/t16?,17?,18-,19+,20-,21+,22+,23?,25+,26-/m1/s1 INCHIAUX=ZLBDJNMSMRJNPL-JJPZVKLKSA-N PUBMED=progesterone_b1.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427190 SCANS=693 59.50922 4076.413574 61.924919 4183.016113 72.662666 4758.332031 78.729683 4355.402832 81.07032 14991.580078 91.161789 4519.618652 92.547867 9501.862305 92.554169 14033.786133 93.070198 15773.625 95.085991 23115.123047 105.069847 6782.428223 107.08567 13449.100586 109.101273 14318.567383 109.738823 4419.223633 109.803017 5159.632324 110.071449 86057.859375 119.085297 5213.775879 121.10112 15529.239258 133.100815 11882.895508 135.116608 17867.316406 135.195404 4988.105957 147.116486 17016.542969 149.131821 10733.819336 156.076477 125570.734375 161.131485 11617.957031 172.105225 5925.049316 175.148239 12396.960938 181.193802 4899.819336 181.58667 5491.442383 183.24028 4763.707031 189.163681 8107.204102 285.257202 10290.749023 313.641235 5389.410645 345.337463 5420.419922 440.31665 361282.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017427191 PEPMASS=390.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-16,18-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,18-,19+,20-,21-,23-,24+/m0/s1 INCHIAUX=DCKDMKPEZHRJBJ-IREJULHPSA-N PUBMED=progesterone_b1.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427191 SCANS=694 50.70187 4030.910889 53.00481 3690.078613 56.068192 4065.767822 57.497231 4746.260254 65.993446 5218.596191 67.04731 4241.73291 67.054848 11039.174805 77.040787 4491.489258 79.054703 15519.287109 80.099289 4418.383301 81.070511 41484.695312 81.764893 5010.908691 84.222839 5034.291992 90.055206 17987.40625 91.054718 11915.199219 92.549797 22878.521484 92.556091 10560.882812 93.070381 22523.957031 95.085892 34435.460938 97.101517 6041.888672 105.070183 39431.558594 107.085793 33502.828125 109.10141 27136.056641 111.116638 6240.795898 117.069862 13642.625 119.085564 35522.945312 121.101387 40561.578125 123.116867 13432.539062 131.085327 31501.8125 133.100952 64486.183594 135.116348 19836.351562 137.131744 5292.14209 143.08522 13786.989258 145.100815 36255.574219 147.116531 77853.335938 149.095078 8316.426758 149.13208 40055.613281 151.111435 12552.250977 157.100616 9628.386719 159.116486 76678.1875 161.132309 51463.457031 163.147919 32089.755859 167.782822 4727.659668 171.079483 9296.496094 171.116028 8746.110352 173.131912 69482.289062 175.147644 28221.570312 177.164108 7405.359375 185.131729 15551.587891 187.147812 40540.070312 189.163544 11574.478516 199.147415 17113.384766 200.156265 12375.885742 201.163589 23578.255859 203.179199 14705.818359 213.163849 35796.558594 215.179062 13322.237305 227.179321 29709.988281 241.194504 9663.251953 264.00769 5734.041992 283.208984 6246.634277 283.241241 235185.203125 301.251373 10482.416992 390.249481 5814.441895 390.298492 109436.851562 END IONS BEGIN IONS TITLE=CCMSLIB00017427192 PEPMASS=390.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Alanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C24H39NO3/c1-14(25-15(2)22(27)28)19-7-8-20-18-6-5-16-13-17(26)9-11-23(16,3)21(18)10-12-24(19,20)4/h14-16,18-21,25H,5-13H2,1-4H3,(H,27,28)/t14?,15?,16?,18-,19+,20-,21-,23-,24+/m0/s1 INCHIAUX=DCKDMKPEZHRJBJ-IREJULHPSA-N PUBMED=progesterone_b1.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427192 SCANS=695 54.82457 4145.385254 59.183701 4143.695801 61.053799 4057.701904 67.054626 10218.631836 69.070129 7030.559082 76.039551 17395.896484 79.054291 19970.855469 81.070427 83392.609375 83.085678 9741.657227 91.054352 25186.548828 92.549347 11166.02832 92.55529 9882.762695 93.070297 47850.855469 95.085854 71361.875 97.101181 14701.938477 105.07016 139346.0625 107.07914 6782.316895 107.085747 90642.960938 109.094482 8125.620605 109.101341 100815.804688 117.06974 30309.587891 117.076599 7125.435547 119.085564 71765.6875 121.101227 62415.191406 122.954559 5550.916016 123.116913 37648.597656 129.069153 7247.708984 131.085297 83573.867188 133.100998 199392.65625 135.116577 63691.183594 137.095703 8314.166016 137.131638 12808.443359 140.293365 5533.890137 143.084824 20736.013672 145.100845 89682.882812 147.105484 9246.55957 147.116547 143845.734375 147.128036 7957.078613 149.132233 174740.015625 151.11084 12013.193359 151.148346 7886.862305 157.100632 37387.457031 159.116501 187354.953125 161.132141 152267.8125 163.147751 47257.277344 165.126709 8020.649414 165.163544 39543.289062 171.116226 19662.091797 173.117691 10525.005859 173.132172 181185.03125 175.135132 6719.220215 175.147949 65116.042969 177.163254 15903.729492 179.178986 12260.644531 185.132523 37647.742188 186.13974 6272.413086 187.147812 115066.0625 189.162918 25370.232422 199.147552 52267.769531 200.155472 27833.978516 201.16362 66515.476562 203.178528 21297.957031 207.205032 5325.758789 213.143982 9091.770508 213.163147 109975.492188 215.178894 57978.976562 227.179001 103055.5625 241.194672 11263.390625 255.210083 17955.210938 257.225403 91087.390625 283.241241 818500.875 290.453033 6577.409668 315.267059 78708.796875 382.110809 5917.963867 390.299347 281131.09375 525.159973 5528.302246 622.283569 7215.324219 END IONS BEGIN IONS TITLE=CCMSLIB00017427193 PEPMASS=376.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=LIILKTQIIQQCMR-BTVCOXMKSA-N PUBMED=progesterone_b1.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427193 SCANS=696 50.200661 9044.801758 54.906818 9227.992188 55.055 16285.219727 67.054764 32060.294922 69.07061 15818.041016 73.677658 10142.391602 76.039757 41545.1875 79.054909 57634.320312 81.07045 184940.546875 91.054703 63318.699219 92.550232 50881.679688 93.070267 115977.304688 95.085861 153979.859375 97.101334 27603.103516 105.070107 194556.1875 107.085777 161730.46875 107.692162 9842.608398 109.101311 144632.8125 117.069778 38362.675781 119.085617 164607.28125 121.10112 223387.3125 121.666779 10967.625977 123.116989 67709.765625 129.070251 12345.737305 131.085342 137034.421875 132.460587 11690.011719 133.091263 19349.144531 133.101013 339447.4375 133.111038 16900.042969 135.116455 105687.351562 136.038803 42715.875 137.0952 12936.075195 137.132019 31244.208984 139.389999 9300.393555 143.085266 41401.121094 144.093323 19129.833984 145.100906 168162.640625 147.10759 5828.662109 147.11647 345282.84375 149.096405 16043.599609 149.132309 195635.390625 149.144012 11392.110352 151.111038 52662.808594 154.04953 11441.145508 157.101181 67197.960938 159.116501 398031.5 161.132141 247856.46875 163.147552 170442.5 165.163727 23526.933594 171.11647 54814.117188 171.898514 11374.771484 173.132065 356487.4375 175.147842 128622.671875 177.163162 23184.228516 185.132263 96147.390625 186.140152 20665.757812 187.147583 225085.703125 189.163651 52068.933594 191.181503 11737.820312 199.147507 99062.679688 200.155426 66079.6875 201.163452 116127.0 203.17868 96502.523438 213.163116 200419.609375 215.178665 58982.671875 227.178894 146975.640625 241.194687 43961.117188 255.210373 22244.378906 257.223389 17542.865234 272.08783 10896.349609 283.241272 1253140.75 301.251678 81357.359375 351.011261 11667.975586 376.283386 415358.03125 377.663025 11310.735352 392.884308 12782.870117 399.844452 11639.317383 END IONS BEGIN IONS TITLE=CCMSLIB00017427194 PEPMASS=376.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=LIILKTQIIQQCMR-BTVCOXMKSA-N PUBMED=progesterone_b1.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427194 SCANS=697 50.07505 3992.563965 57.00679 3644.904297 62.42049 4109.378906 76.03997 5275.119629 78.13343 3768.696777 79.054932 6951.285156 81.070488 37452.59375 83.08609 5521.774414 91.054733 8978.827148 92.548401 16315.479492 92.554871 18123.970703 93.070282 20614.814453 95.085602 24425.472656 97.100853 5584.640625 101.07888 4592.829102 105.069847 36629.808594 107.085663 25427.298828 109.101433 19819.279297 117.069702 10531.802734 119.085609 28407.160156 121.101044 23868.263672 123.116821 9735.011719 131.085373 23050.25 133.100937 43712.492188 135.116486 19734.271484 140.594818 4606.148926 143.084412 7607.318848 145.10112 24768.912109 147.116745 42198.242188 147.833847 4632.786621 149.132202 30265.65625 157.100784 11570.022461 159.116684 50201.136719 161.132111 21292.396484 163.147461 21630.148438 173.132141 41404.738281 175.147949 20879.847656 180.975143 5105.155273 185.132156 18267.894531 187.147583 29759.617188 199.147598 16103.71875 200.15625 8679.394531 201.163239 15377.615234 203.180283 10732.204102 208.854172 5054.914062 213.16272 23172.019531 215.178894 27296.623047 217.193985 6696.474609 227.178619 32776.84375 283.241302 176086.84375 301.253204 8042.962402 376.284851 43462.964844 END IONS BEGIN IONS TITLE=CCMSLIB00017427195 PEPMASS=376.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glycine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H37NO3/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-20,24H,4-13H2,1-3H3,(H,26,27)/t15?,16?,17-,18+,19-,20-,22-,23+/m0/s1 INCHIAUX=LIILKTQIIQQCMR-BTVCOXMKSA-N PUBMED=progesterone_b1.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427195 SCANS=698 52.766369 4075.405273 60.28923 4667.255859 62.06065 17147.392578 67.054787 7090.275391 69.070473 5032.932129 76.039963 7045.688965 79.054611 8727.916992 81.070389 37077.296875 83.085907 11780.37793 85.362808 4533.045898 91.05455 13791.789062 92.551163 20883.380859 93.070343 17268.107422 95.085777 39520.050781 105.070183 34784.582031 107.085693 33110.707031 109.101303 32580.037109 117.069794 11988.723633 119.08564 38081.699219 121.101318 44259.730469 123.116852 20267.417969 131.085403 22394.503906 132.986145 4542.780762 133.101166 61215.835938 135.116547 32730.798828 136.039062 12792.617188 137.13179 9573.233398 143.084793 7598.994141 145.101074 31267.591797 147.116562 82362.570312 149.13208 21751.054688 151.111313 7754.635254 157.101212 13506.172852 159.116562 70798.367188 161.132126 40904.128906 163.148193 22883.205078 171.11676 10384.574219 173.132278 61298.554688 175.110809 6440.147461 175.14772 23804.910156 177.127182 6394.213867 177.16362 10889.37207 185.132111 23235.28125 187.147995 48617.425781 189.164001 11880.805664 199.147949 27137.847656 200.156555 13600.112305 201.16275 20635.476562 203.179596 8255.770508 204.330414 4908.573242 213.163086 51486.648438 215.179977 23399.689453 227.17865 28422.705078 239.179413 5453.733398 241.193634 11904.850586 255.209808 7866.922363 283.209381 6183.975586 283.241089 145569.484375 297.257782 39466.859375 304.318481 5481.266113 316.951843 5832.168457 349.90564 5174.002441 376.28421 58112.007812 376.320465 1264838.0 459.41864 5375.092773 END IONS BEGIN IONS TITLE=CCMSLIB00017427196 PEPMASS=447.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=QMCRJWJRALQMGP-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427196 SCANS=699 67.054703 16084.611328 69.070389 13603.077148 79.054802 29652.136719 80.275078 6295.508789 81.066238 7681.242676 81.070419 118681.40625 83.085747 7786.959473 84.044891 122929.570312 84.080948 23087.148438 89.341927 5537.117188 90.694107 5395.532227 91.054443 26502.101562 92.548401 13499.598633 92.55484 20045.648438 93.070213 61079.226562 94.005127 5398.194336 95.085777 74267.390625 97.101059 16186.867188 101.070747 25739.376953 101.076591 5719.126465 102.055313 7173.020508 103.174309 6120.06543 105.070023 99305.515625 107.085663 93364.554688 109.10125 70096.671875 111.827957 10793.393555 117.069931 28367.216797 119.085548 104472.914062 121.093193 7928.010742 121.101067 113475.460938 123.116867 35661.816406 125.09552 6660.00293 128.061829 6318.883301 129.069275 7607.508789 130.049698 683047.6875 130.058502 10363.660156 130.0858 45567.019531 131.08522 76882.234375 133.091492 11272.125977 133.100967 173276.875 135.116608 73977.257812 137.095428 7787.902832 137.131927 16345.977539 143.08461 20051.925781 144.092422 8397.165039 145.100906 96156.203125 146.854645 5943.375488 147.076096 638471.625 147.086563 12087.485352 147.116425 218773.0 149.095627 14995.991211 149.132172 98681.429688 151.11116 14822.458984 151.147827 6326.428711 153.845917 6319.814453 157.101227 40140.515625 159.116486 222511.953125 161.132111 124871.90625 163.110489 6106.609375 163.14772 92927.460938 171.117081 30957.355469 173.131958 208153.703125 175.147522 84675.171875 177.126953 8576.673828 177.162537 15578.503906 185.132233 43905.140625 186.138367 8692.337891 187.147751 118303.757812 189.163345 37823.902344 196.315735 7363.007812 199.147766 68603.210938 200.156067 29718.011719 201.163437 81190.484375 203.179092 30568.009766 213.163116 99202.429688 215.178711 43050.199219 227.178574 93894.953125 228.184753 8280.143555 241.19368 13993.883789 255.209366 9033.386719 257.225616 15851.160156 283.24115 583421.6875 283.266968 7810.790527 283.274109 12861.881836 294.523804 6133.402832 301.250275 31998.394531 401.313446 10633.24707 429.342621 15622.412109 447.318329 1695649.375 489.795959 6540.879395 559.660583 7215.166016 617.492126 7584.863281 657.244385 6419.729004 739.398865 8013.29541 END IONS BEGIN IONS TITLE=CCMSLIB00017427197 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=QMCRJWJRALQMGP-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427197 SCANS=700 62.36945 4866.230957 81.070267 17549.230469 84.081131 23419.845703 87.109032 5447.679199 92.552353 21680.175781 93.070213 6871.912109 95.085617 4780.567871 99.924263 5525.53125 105.069763 8622.229492 119.08535 9461.160156 121.100883 14961.874023 130.086334 34900.621094 131.086197 6548.794434 133.10112 15670.146484 135.116669 7571.561035 138.071793 5529.928223 145.100922 7790.078125 147.112686 51429.855469 148.168747 5111.000488 149.02298 12286.504883 149.132233 9650.456055 157.100143 5539.425293 159.116592 13825.332031 161.132095 14679.466797 161.58873 5917.723145 173.132126 21517.242188 175.147964 9251.995117 187.147598 10100.181641 201.162949 8235.160156 209.251907 5556.951172 213.163666 10733.152344 215.180344 5486.057129 227.179123 8052.833496 247.573792 5036.392578 266.343781 5646.879395 283.241852 74715.492188 301.250671 7154.286133 333.620453 5791.90332 395.565582 5585.319824 425.850525 5232.561035 429.347504 5559.186035 430.325256 6950.454102 447.356812 201179.15625 717.909119 6647.084473 839.225037 6048.476562 END IONS BEGIN IONS TITLE=CCMSLIB00017427198 PEPMASS=447.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Lysine_dihydroprogesteron (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCC(N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O3/c1-17(30)21-9-10-22-20-8-7-18-16-19(29-15-5-4-6-24(28)25(31)32)11-13-26(18,2)23(20)12-14-27(21,22)3/h18-24,29H,4-16,28H2,1-3H3,(H,31,32)/t18?,19?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=QMCRJWJRALQMGP-BVUMEKJISA-N PUBMED=progesterone_b1.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427198 SCANS=701 51.14489 3971.767578 54.003529 4926.325684 56.438641 5317.129395 65.068817 4346.803711 67.054771 5001.284668 79.05471 7972.722656 81.070427 30423.539062 84.081352 63812.761719 90.068527 5093.055664 91.054466 7861.166992 92.55162 23010.810547 93.070389 25553.679688 95.085876 27218.414062 105.070053 24235.447266 107.085709 29486.568359 109.101418 21251.302734 119.085587 31918.521484 121.100922 30073.416016 123.11689 8491.470703 124.087097 10348.634766 127.662491 4586.178711 129.101929 11732.522461 130.076813 7849.012207 130.086166 90293.070312 131.085312 28284.628906 133.101089 56036.574219 135.116486 17333.78125 143.085464 5810.051758 145.100922 28753.496094 147.112488 145509.578125 149.095566 5985.286621 149.132187 34020.660156 157.101257 14967.493164 159.11676 63800.992188 161.132507 27371.478516 163.14769 21856.400391 171.116196 10408.404297 173.13205 58736.007812 175.148529 17576.318359 176.841873 5720.421875 185.13266 22143.59375 187.148087 44817.285156 189.163696 11170.52832 199.148361 14095.007812 200.154678 9404.77832 201.163696 15159.642578 203.179703 8350.594727 213.163681 30890.648438 215.179413 20317.175781 224.029404 5713.751465 227.179352 38522.605469 272.057983 5212.239258 283.241516 138119.921875 301.251343 5981.830566 352.220734 5756.364746 447.29248 9078.428711 447.356812 268336.5 447.420105 8493.824219 END IONS BEGIN IONS TITLE=CCMSLIB00017427199 PEPMASS=456.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=UBNGELXCWUPHOE-BFCYCDMHSA-N PUBMED=progesterone_b1.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427199 SCANS=702 50.699612 196595.171875 50.702259 1241227.875 51.05764 104320.109375 57.155499 117507.882812 59.860889 98518.5625 59.933941 107599.726562 67.054649 209187.421875 69.070396 179631.578125 75.572281 117464.414062 79.054817 481746.125 81.07048 1268971.625 83.060791 678415.0 83.086098 143120.796875 88.090919 119948.421875 91.054733 712473.9375 92.550346 551399.25 92.555733 237275.765625 93.045113 359056.4375 93.070023 1168470.75 95.060753 837324.9375 95.085953 1503965.75 97.101669 274566.875 105.070107 1935820.75 107.085632 1604452.375 109.101334 1472681.375 110.071457 20377102.0 112.087502 269896.125 117.070061 813153.5 119.085709 1691228.125 119.093651 242242.96875 121.10125 2100585.25 123.116676 501642.125 125.096657 139616.734375 129.069977 221145.453125 131.085434 1421894.625 133.100937 2641190.0 135.116669 1036909.6875 137.132492 204019.796875 143.08551 521426.15625 144.092834 282622.21875 145.100754 1359646.625 147.116547 3572489.25 147.128265 160380.265625 149.095932 154968.078125 149.132294 1081540.125 151.111359 155039.34375 156.076508 30498314.0 157.100845 823050.75 159.11644 3147151.75 159.129013 236646.625 161.132187 2091482.375 163.147476 1045425.1875 170.108978 127525.359375 171.116501 567996.3125 173.132141 2921248.25 175.147675 1000395.4375 177.163712 338097.15625 185.132355 862920.3125 186.139435 175305.140625 187.147903 1618973.375 189.163696 315818.9375 199.147263 947986.9375 200.15593 662640.5 201.163254 780876.5 203.179352 360160.125 213.16333 1593519.125 215.178848 251149.171875 227.178772 1307510.625 283.241364 4253705.5 333.174438 152558.171875 402.310852 135388.140625 410.315125 977707.25 412.331024 248867.515625 418.813721 133862.296875 444.024536 135188.375 456.320831 24486716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427200 PEPMASS=456.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=UBNGELXCWUPHOE-BFCYCDMHSA-N PUBMED=progesterone_b1.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427200 SCANS=703 50.702141 8801.183594 53.303089 4746.569824 58.90226 4438.197266 65.803497 4780.231934 69.523376 4641.761719 79.238068 4597.51123 81.070419 27556.486328 92.551247 24271.742188 95.085983 8073.55127 105.069977 12157.157227 107.085587 8440.617188 110.071426 76326.351562 121.100769 5550.76416 131.085052 5607.834961 133.060547 10570.326172 133.101059 7707.117188 133.178757 4689.337402 143.536713 4601.03125 145.100922 8174.71582 147.116455 6765.250488 156.076569 123844.632812 159.116318 5732.228027 161.132141 6913.382324 165.624893 5078.793945 215.180527 5849.056152 220.036621 5476.463379 283.241241 10173.273438 336.730896 5379.09082 456.320282 165621.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017427201 PEPMASS=478.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histidine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H41N3O3/c1-16(30-24(25(32)33)13-18-14-28-15-29-18)21-6-7-22-20-5-4-17-12-19(31)8-10-26(17,2)23(20)9-11-27(21,22)3/h14-17,20-24,30H,4-13H2,1-3H3,(H,28,29)(H,32,33)/t16?,17?,20-,21+,22-,23-,24?,26-,27+/m0/s1 INCHIAUX=UBNGELXCWUPHOE-BFCYCDMHSA-N PUBMED=progesterone_b1.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427201 SCANS=704 53.144669 28513.328125 69.774742 4780.222168 70.065521 14399.875977 72.081131 8183.244141 78.10585 4405.088867 81.070633 5803.496582 89.106728 5543.035156 92.552933 24614.244141 93.070412 7911.475098 95.08564 9466.270508 107.085609 11722.34375 109.101807 5171.712891 111.392303 5751.603516 112.086853 13681.888672 114.102531 19563.189453 116.070557 11484.859375 117.042191 32888.359375 118.334106 5375.088379 130.09758 8665.251953 132.052979 38929.027344 133.037308 35257.839844 133.060898 6406.136719 134.069031 12178.931641 135.116455 8354.09375 158.092102 25612.802734 161.132339 6523.134277 175.118439 11197.49707 178.05835 146517.28125 185.517242 5074.426758 258.598328 5178.565918 281.087891 5917.014648 342.200256 6230.731445 352.259155 8671.574219 390.943542 6388.38916 419.332001 9303.242188 460.29425 16664.390625 478.30188 507285.40625 478.377808 115190.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427202 PEPMASS=450.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=RQYLICSFECZICS-ASBXCFNNSA-N PUBMED=progesterone_b1.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427202 SCANS=705 67.054817 35560.066406 69.070442 20648.984375 79.054626 36724.34375 81.070381 194327.859375 83.086067 30112.742188 84.044922 103746.695312 91.054459 59368.9375 92.554382 22705.613281 93.070328 105170.539062 95.085899 237149.1875 96.089149 11590.942383 97.101402 36690.710938 101.07074 9483.580078 102.037407 8313.174805 102.055206 68080.234375 104.053139 108437.101562 105.07003 143637.125 107.085693 209509.578125 109.094261 14262.722656 109.101288 178875.328125 110.104759 12080.197266 113.095619 8560.476562 117.07 35818.753906 119.085777 170951.0 121.101151 270586.625 123.116753 131655.015625 126.669853 8860.233398 129.069656 11483.101562 129.680527 9859.924805 130.040192 19002.419922 130.049774 340362.0 130.059433 19872.046875 131.053177 65882.875 131.085266 108095.90625 133.031586 176696.671875 133.100967 303567.625 135.116623 202289.90625 136.119659 24781.205078 137.096497 11246.347656 137.132431 47345.917969 143.085602 36092.621094 145.100983 118618.046875 147.076294 170365.921875 147.116516 337072.375 147.128387 14736.907227 148.060165 206042.46875 148.07959 32256.929688 149.095932 22141.685547 149.132248 309266.0 150.045715 18736.009766 150.058121 573502.9375 150.135544 25205.980469 151.111237 42784.398438 151.147659 16104.206055 157.101181 59656.558594 159.103455 11735.296875 159.116562 327371.53125 161.132217 279489.625 163.147705 203437.390625 164.151276 24122.853516 165.126678 8365.871094 165.163666 16224.060547 171.116776 36394.96875 172.12413 10284.157227 173.132156 325988.09375 175.147583 201174.265625 176.151138 26345.941406 177.163651 65892.429688 178.167664 9692.477539 185.131912 66961.265625 187.147827 201888.21875 189.163559 151118.078125 190.167023 21856.234375 191.179916 10321.267578 199.14801 79292.851562 200.15535 49521.203125 201.163498 108486.9375 203.179062 141340.046875 213.1633 175797.40625 215.178726 69594.320312 227.178741 151848.75 229.194641 26771.646484 241.19429 33616.847656 243.209274 12647.320312 254.202972 11782.886719 255.209427 24797.050781 257.226715 28725.574219 259.240417 15812.606445 283.241333 960778.375 283.273712 21622.84375 285.257263 158620.53125 286.259644 44316.214844 301.251862 67230.007812 364.715912 10782.583984 391.301758 14537.827148 432.29129 17466.742188 432.36319 10947.161133 433.348724 12949.1875 450.308533 1219076.125 468.545898 9839.869141 550.475952 11142.762695 894.808716 10859.753906 END IONS BEGIN IONS TITLE=CCMSLIB00017427203 PEPMASS=450.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=RQYLICSFECZICS-ASBXCFNNSA-N PUBMED=progesterone_b1.mzML:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427203 SCANS=706 50.03154 31614.839844 50.033508 120215.5625 55.05484 58860.710938 56.050079 57447.898438 59.380619 26330.039062 67.054817 76082.132812 69.070297 96007.742188 74.698608 36002.179688 78.371231 33951.289062 79.054688 161280.140625 81.070374 595507.125 83.085876 71391.09375 90.037643 453224.3125 91.054451 223744.640625 92.547722 76119.6875 92.553993 158625.6875 93.070267 415783.78125 95.085922 542925.9375 97.101463 70398.765625 100.021629 111800.492188 102.055267 48877.335938 105.070068 585884.5625 107.085693 523756.53125 109.101372 498916.59375 115.054138 30701.240234 117.07003 179937.625 118.032143 217782.6875 119.085487 679785.125 119.173203 37113.1875 120.649467 36671.671875 121.093117 57663.585938 121.10112 702786.375 123.116997 246065.140625 131.085373 475367.71875 132.047577 294015.40625 133.100952 921005.5 135.116608 391265.71875 137.096161 50015.226562 137.132156 123283.117188 143.085266 148720.71875 144.093063 54827.625 145.10083 499746.375 147.116501 1122875.0 149.095886 95895.039062 149.132294 576741.25 150.058151 1644332.625 151.111374 162651.890625 151.147568 73947.71875 157.10083 247612.109375 159.116486 1182867.625 159.126678 26208.904297 161.095627 39445.285156 161.132126 889866.1875 163.147751 474420.625 166.049286 137796.703125 171.116867 176791.609375 171.542618 32934.707031 172.122925 39579.90625 173.132156 1077682.625 175.147552 390871.21875 177.163696 108670.476562 185.132233 269195.0 187.147842 680607.8125 189.16333 186754.640625 199.147324 310369.25 200.155594 143391.765625 201.163147 284570.125 203.178055 222266.875 207.703918 34818.695312 213.163162 564694.5625 214.169205 42698.613281 215.17868 175540.53125 227.178741 444879.75 228.186646 62095.355469 241.194916 64647.53125 243.209015 43017.175781 255.209564 68576.335938 267.270081 38515.707031 283.241272 3023724.75 283.273529 69078.992188 285.256989 54062.957031 301.252289 175786.828125 450.302002 2589245.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427204 PEPMASS=450.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methionine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3S/c1-16(27-23(24(29)30)11-14-31-4)20-7-8-21-19-6-5-17-15-18(28)9-12-25(17,2)22(19)10-13-26(20,21)3/h16-17,19-23,27H,5-15H2,1-4H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23-,25-,26+/m0/s1 INCHIAUX=RQYLICSFECZICS-ASBXCFNNSA-N PUBMED=progesterone_b1.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427204 SCANS=707 67.054703 36231.621094 69.070549 12635.641602 79.054916 59323.992188 81.065536 26974.974609 81.070419 910668.1875 81.074623 12455.709961 81.075401 18117.345703 83.086014 13017.771484 88.977867 11205.621094 90.037689 99889.78125 91.054413 30205.060547 92.549469 49485.804688 93.070251 124812.125 95.085854 191260.765625 97.101593 29865.582031 100.021446 28938.382812 105.070168 148704.546875 107.085808 137723.703125 107.238037 10215.735352 109.101387 162572.703125 109.108253 22969.162109 117.069801 38671.84375 118.03196 61066.414062 119.085541 149196.1875 121.101196 172872.515625 122.507736 12181.024414 123.116867 79397.3125 131.085663 79258.765625 132.04776 82384.476562 133.091202 18909.972656 133.100983 235865.5625 135.116699 143568.84375 137.131927 23894.099609 143.08522 25579.255859 143.150589 11564.645508 145.100754 127048.101562 147.10582 8779.882812 147.11647 296468.78125 148.04213 34748.765625 149.095612 18302.851562 149.132111 192259.71875 150.046021 20992.199219 150.05809 357885.28125 151.111893 17735.066406 157.10083 26290.269531 159.103271 15731.449219 159.116486 298227.84375 159.259033 11628.479492 161.13208 254387.9375 163.147659 98058.328125 165.163071 20395.394531 171.116394 27088.15625 173.117676 18796.011719 173.132156 285145.3125 175.14772 179834.078125 177.163239 27610.583984 183.115692 11201.206055 185.131607 68888.8125 187.147644 313232.84375 189.163193 129134.820312 191.142426 26121.720703 191.178955 19413.136719 199.147522 75203.5 200.155121 26359.267578 201.163406 165623.59375 203.178787 67026.59375 206.697449 10880.750977 213.163208 124417.539062 215.178711 110153.007812 217.195282 49500.765625 227.178711 213934.171875 241.194168 46072.984375 242.006332 11932.116211 255.21048 49442.980469 257.225891 72075.101562 264.256958 14104.345703 283.17627 16059.883789 283.241302 2347735.25 285.259735 22101.384766 301.251801 194614.1875 450.302216 782788.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427205 PEPMASS=418.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MLGHJHCLLGQHOX-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427205 SCANS=708 51.82658 123934.929688 54.480209 115552.125 55.05492 409747.1875 61.9021 139133.484375 64.258377 126384.476562 64.427788 118431.140625 67.054947 1351517.625 69.070419 458798.90625 70.062103 280561.875 70.065826 5682811.0 72.822868 126682.429688 77.499939 125040.945312 79.054863 729452.625 81.065559 167884.578125 81.070427 5405162.0 83.086067 1210159.875 91.054703 483470.0 92.552422 1038229.8125 93.065041 246459.84375 93.070297 2841646.75 95.079659 212738.515625 95.085907 6572185.0 95.090813 112886.492188 97.101387 587441.125 104.58078 428104.625 105.070107 1766775.125 107.085747 4028854.75 107.091797 91234.5 107.093102 153718.921875 109.094208 289946.21875 109.101372 3711327.25 114.054802 297540.125 116.070686 16220192.0 118.031761 338715.53125 119.085564 1994630.0 121.101189 5132325.0 123.116829 2394986.0 131.084961 236884.625 133.100998 2426640.25 135.116608 4705935.5 137.132446 868404.4375 145.101044 506768.90625 147.116653 2181521.75 149.132263 6851173.5 149.144363 314753.40625 151.147949 297099.90625 159.116547 623058.75 161.132172 3586851.75 161.144989 277353.15625 163.147614 3805167.25 173.132141 610721.8125 175.147827 5163603.5 175.163071 236886.359375 176.157303 174721.703125 177.1633 1487794.0 187.148132 682950.125 189.163437 3918114.5 201.163528 593864.8125 203.17926 2699711.75 214.015106 185574.0625 215.179413 562259.5 217.19577 338775.59375 229.194702 868448.625 243.209488 306101.34375 253.137115 153796.3125 259.240814 620593.6875 283.241333 1002159.125 283.915192 175607.0 284.245178 254545.90625 285.256653 3481023.75 355.050537 153400.21875 372.324951 698742.0 418.213898 621873.5 418.237396 480183.25 418.330475 95089984.0 418.42337 559702.3125 418.446869 694974.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427206 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MLGHJHCLLGQHOX-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427206 SCANS=709 55.054909 1053435.5 59.293079 427800.46875 67.054878 2945137.0 69.070213 709423.875 70.062134 1103157.25 70.065842 20439160.0 72.443611 480175.09375 79.05468 2147994.25 81.07045 12613602.0 83.086067 4473821.0 83.377792 498868.46875 91.054718 1439715.125 92.549133 2283846.25 92.555473 908400.1875 93.070328 6942741.5 95.085922 14375060.0 97.101402 1745985.5 104.580887 1165323.5 105.070282 3190330.0 107.085831 7857735.5 108.992668 554022.5625 109.101463 9614544.0 116.070717 53981816.0 116.07756 1018971.125 119.085709 5367933.0 121.101303 11113847.0 123.116821 6306871.0 131.085312 697098.5 133.101074 4747026.0 135.11673 11109221.0 137.132126 2018298.75 145.100815 796905.4375 147.116577 6573981.5 149.010025 502862.8125 149.132248 17040534.0 149.227097 657530.625 151.147476 679108.5 159.116699 840381.25 161.132324 7752565.0 163.147812 10090701.0 173.132401 742753.0 175.147736 13698293.0 177.163635 3586985.75 187.148727 811877.375 189.163513 9746057.0 201.162811 963236.125 203.17923 6031261.0 215.179413 1686855.5 217.193405 634751.75 229.194412 1237145.75 233.196167 563018.5625 243.209915 891839.375 252.188431 562153.4375 259.24057 1304274.125 285.256958 7096562.5 372.32489 1293962.25 400.320129 1244554.0 418.213989 1839191.25 418.330536 245843952.0 418.446808 1926169.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427207 PEPMASS=418.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MLGHJHCLLGQHOX-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427207 SCANS=710 55.05508 725132.9375 55.319569 331880.09375 67.054771 1594254.75 69.013901 339120.5 69.07058 560575.625 70.062088 744352.9375 70.065781 12737753.0 72.484154 381834.9375 79.054573 901661.125 81.070412 8856586.0 83.086189 1719933.375 91.054512 847593.0625 92.550888 1915485.875 93.070236 3740339.5 95.079567 401143.5625 95.085869 9547910.0 96.020187 363318.5 97.101303 894644.125 105.070084 2243887.25 107.085747 5542305.0 109.101257 7272327.5 110.57975 395885.15625 116.070679 29496096.0 116.082657 481981.6875 119.085426 3311737.75 121.10125 6423689.0 123.11676 3666205.5 131.085419 533562.0625 133.100861 3396431.25 135.116562 6375890.0 137.132233 1581559.625 145.101028 641613.4375 147.116577 4342336.5 149.132233 10117384.0 151.147644 389085.46875 159.116547 771644.0 161.131927 5247910.5 163.147842 5548959.0 173.131897 613110.5 173.588272 412586.65625 175.147736 7252481.5 177.163971 1731845.375 187.147598 627423.1875 189.163452 6099920.5 201.163528 605005.125 202.042953 359410.84375 203.178848 3472347.25 215.179001 1312704.75 217.194748 463256.53125 229.195007 897333.5 259.241577 1180165.125 283.242188 1079616.75 285.257355 5123529.0 286.80777 357286.6875 323.8862 474475.25 386.552002 408918.625 418.330414 112192960.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427208 PEPMASS=440.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Valine_dihydroprogesteron (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C26H43NO3/c1-15(2)23(24(29)30)27-16(3)20-8-9-21-19-7-6-17-14-18(28)10-12-25(17,4)22(19)11-13-26(20,21)5/h15-17,19-23,27H,6-14H2,1-5H3,(H,29,30)/t16?,17?,19-,20+,21-,22-,23?,25-,26+/m0/s1 INCHIAUX=MLGHJHCLLGQHOX-MWPZAUJUSA-N PUBMED=progesterone_b1.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427208 SCANS=711 59.50922 4076.413574 61.924919 4183.016113 72.662666 4758.332031 78.729683 4355.402832 81.07032 14991.580078 91.161789 4519.618652 92.547867 9501.862305 92.554169 14033.786133 93.070198 15773.625 95.085991 23115.123047 105.069847 6782.428223 107.08567 13449.100586 109.101273 14318.567383 109.738823 4419.223633 109.803017 5159.632324 110.071449 86057.859375 119.085297 5213.775879 121.10112 15529.239258 133.100815 11882.895508 135.116608 17867.316406 135.195404 4988.105957 147.116486 17016.542969 149.131821 10733.819336 156.076477 125570.734375 161.131485 11617.957031 172.105225 5925.049316 175.148239 12396.960938 181.193802 4899.819336 181.58667 5491.442383 183.24028 4763.707031 189.163681 8107.204102 285.257202 10290.749023 313.641235 5389.410645 345.337463 5420.419922 440.31665 361282.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017427209 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=DBBQLIVXDARBGN-NVOZWJLSSA-N PUBMED=progesterone_b1.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427209 SCANS=712 66.911987 4212.552246 67.054832 13315.02832 69.070541 12304.967773 74.024193 18749.078125 79.054604 21277.697266 79.280457 4953.789062 81.070457 78880.125 83.085983 8600.827148 87.055809 78841.625 88.039673 10709.00293 91.054703 22055.753906 92.55024 32180.572266 93.070358 39315.828125 95.085953 68246.085938 97.101578 13998.691406 103.577339 6153.564453 105.070129 112936.296875 107.085747 75582.179688 109.101433 89092.945312 116.034393 17154.453125 117.070168 28872.291016 119.085579 69962.203125 121.101227 56086.882812 123.080002 5915.712402 123.117142 36119.488281 129.069489 5916.055664 130.100037 5247.787109 131.085358 78644.445312 133.060608 550882.1875 133.100998 150540.5625 135.116806 63854.25 137.095764 8676.481445 137.132217 14848.073242 143.085205 24294.28125 144.09314 7002.578613 145.100906 89706.195312 147.10672 4028.892822 147.116486 161263.671875 149.023849 10213.174805 149.132095 112716.429688 151.111053 7531.320801 157.100632 35806.425781 159.116577 141721.6875 161.13208 126467.539062 163.147583 37613.542969 165.163605 17463.0625 171.116837 24420.679688 173.13208 147034.5625 175.148148 60593.042969 177.163544 12360.802734 179.178635 8537.152344 185.131851 27112.998047 187.147919 90814.210938 189.163437 26111.824219 199.148056 45372.222656 200.15593 25815.652344 201.163055 60320.566406 203.178757 16259.426758 213.163162 122015.992188 215.179138 44848.996094 217.194382 11706.924805 227.178818 86169.5 241.194473 11348.645508 250.831879 6092.587891 254.20163 7144.508789 255.209503 13819.15332 257.225555 60774.117188 283.209106 13899.878906 283.241333 573547.9375 283.27417 13219.176758 283.460907 5999.439941 315.266998 27697.998047 447.320435 705836.6875 473.049805 6754.780273 667.961731 7412.609863 719.217651 11337.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017427210 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=DBBQLIVXDARBGN-NVOZWJLSSA-N PUBMED=progesterone_b1.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427210 SCANS=713 67.05481 7968.147461 69.070633 5684.695312 73.42469 4464.264648 79.05455 7688.668457 81.070473 68679.523438 84.044769 27910.671875 84.081284 68901.429688 91.054428 11174.624023 92.550659 27834.496094 93.070412 26556.816406 95.085938 42904.921875 97.10173 11063.066406 101.071007 6745.333496 105.069939 36361.628906 107.085701 36082.558594 109.101471 33289.691406 117.069763 7485.45752 119.085579 39651.03125 121.100952 37932.851562 123.116737 15301.349609 130.049759 156435.0625 130.086227 102507.0 131.085678 27263.722656 133.100983 61314.175781 133.177002 5687.290527 135.116531 32804.609375 137.095978 5522.751953 140.0914 5532.830566 145.101273 38791.230469 147.064896 10591.838867 147.076263 169832.796875 147.114212 93096.445312 149.023163 10221.712891 149.132431 50541.914062 151.111374 10554.435547 157.100632 14105.836914 159.116547 79237.476562 161.132217 57472.191406 162.172211 6021.536621 163.146942 25750.054688 171.116653 10532.356445 173.132446 66796.546875 175.147568 27163.216797 185.132141 15359.255859 187.147797 56668.253906 189.16333 14444.711914 199.147659 15926.013672 200.15596 7912.69873 201.16301 40211.875 203.179718 9886.722656 213.163528 36398.132812 215.16124 6116.79834 215.179352 18576.386719 217.193954 9196.494141 227.177795 44248.347656 255.208466 6013.220215 283.209137 7920.464355 283.241333 284889.15625 283.273499 6347.82373 301.252594 28071.972656 429.347626 15272.095703 430.330017 19164.607422 447.316223 282570.375 447.35965 291905.125 539.802124 6502.470215 692.392212 6498.182129 760.809204 7231.959961 873.950745 6242.678711 END IONS BEGIN IONS TITLE=CCMSLIB00017427211 PEPMASS=447.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glutamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C26H42N2O4/c1-15(28-22(24(31)32)8-9-23(27)30)19-6-7-20-18-5-4-16-14-17(29)10-12-25(16,2)21(18)11-13-26(19,20)3/h15-16,18-22,28H,4-14H2,1-3H3,(H2,27,30)(H,31,32)/t15?,16?,18-,19+,20-,21-,22?,25-,26+/m0/s1 INCHIAUX=DBBQLIVXDARBGN-NVOZWJLSSA-N PUBMED=progesterone_b1.mzML:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427211 SCANS=714 53.00597 3849.67749 63.19035 4445.543945 67.054863 8423.917969 71.253822 4573.097656 74.024231 9853.416992 79.054657 11857.25 81.070457 55109.367188 82.521919 5315.237305 87.055908 32088.726562 91.054703 18739.181641 92.549896 23867.828125 93.070351 31885.619141 95.085762 36800.800781 102.037262 15368.302734 103.040741 6679.505859 105.070129 66532.679688 106.5233 5710.464844 107.085831 43903.113281 109.10128 37776.460938 116.034363 11958.487305 117.069801 13818.756836 119.085327 40645.15625 121.101227 32343.136719 123.116852 9341.985352 131.085236 43313.757812 132.269089 4946.709473 133.060638 231716.046875 133.100952 71828.398438 135.116608 21837.769531 143.085281 16722.949219 145.100952 49699.507812 147.116486 62087.472656 149.023254 9647.143555 149.075684 4893.5 149.132507 49602.53125 157.100937 22274.535156 159.116501 67985.71875 161.132065 56715.824219 163.148071 8945.120117 171.116089 13799.051758 173.132095 62779.070312 175.147232 25965.347656 177.162842 6334.212402 185.132141 24116.066406 187.147507 45118.621094 189.16301 11068.891602 199.148041 26767.501953 200.155411 12003.821289 201.163879 33314.242188 203.178955 6791.254883 213.163589 45976.546875 215.178406 37697.339844 227.178802 72399.359375 241.194199 5349.583496 245.988968 4963.519043 257.226379 21125.792969 283.194519 6411.408691 283.241241 216552.59375 315.268066 12239.019531 339.227325 5806.990234 364.857086 5938.585938 417.261658 7751.940918 447.264648 8179.724609 447.321381 124216.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017427212 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H47NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,19+,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=ISZNVIZNDDGIGR-ZWVIKMMQSA-N PUBMED=progesterone_b1.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427212 SCANS=715 51.01767 16493.748047 53.34539 15603.438477 54.433632 17710.332031 55.054981 43718.832031 56.805981 16040.640625 66.122231 22641.238281 67.054947 105570.929688 67.387863 17395.722656 69.070534 104228.429688 75.288841 19292.140625 79.054604 86292.710938 81.066116 36851.523438 81.070442 452157.34375 83.085999 123051.609375 86.091667 34364.703125 86.096916 997571.0 87.974083 17907.279297 91.054558 90985.554688 92.547928 42126.742188 92.553993 71632.476562 92.852562 17870.480469 93.070236 320568.5625 95.085892 614482.625 97.101593 40217.988281 102.831741 19692.554688 104.053169 50494.957031 105.070084 151817.703125 107.085732 368337.40625 109.101303 461065.53125 109.225723 20001.904297 118.154167 22740.318359 119.085518 214431.953125 121.101151 476912.9375 123.116837 231270.0625 128.997406 21148.761719 132.047302 20444.939453 132.101761 1078572.5 133.100906 250025.515625 135.116638 524745.5625 137.132355 70007.382812 142.104568 24765.462891 145.100952 48671.183594 147.116638 274583.40625 149.132294 695377.5625 159.116394 61100.539062 161.132019 301991.34375 163.147644 470696.34375 173.131927 42206.695312 175.135986 20465.554688 175.147797 704678.25 175.163071 33881.300781 177.163544 207263.71875 187.147552 30177.064453 189.16362 350684.71875 191.17952 36767.027344 201.163086 93020.367188 203.179047 299564.625 215.178711 81721.210938 217.196014 25538.214844 219.927963 22563.914062 229.194214 49462.835938 243.210556 34063.605469 259.241394 95128.085938 283.242493 25268.949219 285.257019 603553.125 303.268524 26478.443359 388.356567 36693.769531 400.444244 20280.824219 434.30838 248270.25 434.361725 3376322.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427213 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Isoleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H47NO3/c1-6-16(2)24(25(30)31)28-17(3)21-9-10-22-20-8-7-18-15-19(29)11-13-26(18,4)23(20)12-14-27(21,22)5/h16-24,28-29H,6-15H2,1-5H3,(H,30,31)/t16-,17?,18?,19+,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=ISZNVIZNDDGIGR-ZWVIKMMQSA-N PUBMED=progesterone_b1.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427213 SCANS=716 50.4935 115350.4375 52.711731 109224.695312 55.054958 359390.875 58.795212 101499.570312 61.870461 111533.164062 67.054916 962290.8125 69.070473 789413.5625 69.941963 118530.351562 79.054626 642000.0625 81.070427 4132510.25 82.532333 141368.171875 83.08596 1037027.875 85.674294 152741.984375 86.096916 7293590.5 91.054642 447448.5 92.550346 619560.625 93.070358 2185329.0 95.079697 134481.25 95.085907 5356430.0 97.101562 548989.9375 105.06987 1278891.625 107.079048 253369.15625 107.085747 3008854.0 109.101387 2860673.25 119.085678 1596956.375 121.093277 267413.5625 121.101227 3827381.5 123.11692 2167378.5 128.126266 148624.5625 131.085892 159444.734375 132.101761 8641475.0 132.109955 174146.453125 133.101028 1701409.5 135.106033 177282.8125 135.116592 4135418.25 137.131729 840866.375 145.10112 233946.46875 145.763718 128686.4375 146.991577 142747.234375 147.116653 2156785.25 149.132248 6169589.5 152.446411 140986.796875 159.116302 334502.9375 161.132263 2869499.5 163.14769 3491165.5 173.132507 362622.28125 175.14772 4367316.0 177.16333 1589344.5 187.148148 307867.25 189.163406 4017430.75 191.179474 216221.03125 201.163513 386373.84375 203.17926 2514009.25 215.178741 773077.4375 217.195389 374012.59375 229.194839 678159.875 259.241547 894621.5 285.256714 5288088.5 339.407837 129722.390625 388.358246 421969.125 434.361816 30110654.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427214 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C25H41NO3/c1-15(2)13-21(23(28)29)26-22-8-7-19-18-6-5-16-14-17(27)9-11-24(16,3)20(18)10-12-25(19,22)4/h5,15,17-22,26-27H,6-14H2,1-4H3,(H,28,29)/t17-,18?,19?,20?,21?,22?,24?,25?/m0/s1 INCHIAUX=DRVWOOGWHXKBJF-UUSOXFGISA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427214 SCANS=717 55.054699 29712.759766 55.943279 7531.12207 59.973549 7696.453125 63.467709 7755.679688 65.039017 10686.580078 67.054939 130675.59375 69.070137 42028.554688 79.054787 123737.335938 81.07045 447612.625 81.075127 9889.976562 81.57592 8649.386719 82.187218 9574.193359 83.049248 19402.400391 83.085663 18942.158203 86.096916 487001.75 89.532356 8788.996094 91.049248 18164.509766 91.054619 296089.34375 92.5485 20386.027344 92.554466 23297.990234 93.070297 315142.9375 95.049179 11571.15625 95.085938 258020.25 97.064796 28062.115234 97.101303 15227.211914 99.613823 10301.46582 99.871719 8676.264648 101.077019 19060.296875 103.054352 11410.931641 105.070129 550524.75 106.270218 10111.378906 107.078308 13544.224609 107.085693 367492.28125 109.065033 24518.205078 109.094543 11053.186523 109.101357 190685.625 117.070007 257848.5625 119.085571 366658.25 121.093277 17888.570312 121.101227 249307.78125 123.080147 21821.644531 123.116837 111892.210938 128.062057 13327.326172 129.069885 52922.996094 130.077408 40959.527344 131.085388 453425.625 131.093719 6308.424805 132.101746 635323.75 132.110184 12608.066406 133.100983 974628.3125 133.109451 15042.169922 133.115753 11959.820312 135.116623 286039.96875 135.125259 6162.595215 137.131989 20880.623047 141.060593 9252.117188 142.077347 11454.397461 143.085175 156112.09375 144.081741 19332.728516 144.093185 68000.820312 145.100937 1341166.25 145.112823 18163.166016 147.116516 904542.75 147.133667 13069.847656 149.132217 133648.390625 151.111267 43785.140625 155.06076 18047.080078 156.067673 32970.296875 157.075882 12912.537109 157.100983 184206.125 159.116547 1377375.5 160.075699 11976.759766 161.132111 313754.1875 163.11142 197301.578125 163.148087 24496.878906 171.054092 15940.201172 171.11647 122587.046875 172.062988 17110.308594 172.12384 12051.553711 173.132095 283400.125 174.091568 13260.169922 175.147644 111674.65625 177.127258 34403.144531 185.132126 198263.671875 187.08609 50393.617188 187.147552 103447.429688 189.163513 66659.828125 199.14769 322318.0 199.166763 12115.861328 200.156738 13113.391602 201.163147 16175.058594 213.163177 317635.03125 215.179184 34331.261719 226.171295 14896.640625 227.179153 58469.5 246.101807 52027.0625 247.110886 32865.296875 255.186203 10459.948242 255.210083 848432.4375 259.111237 29320.681641 260.119476 30726.896484 273.22226 18767.074219 274.098267 41609.316406 275.104584 108103.109375 275.131042 12067.810547 288.112152 96790.6875 289.120117 265703.40625 290.127991 272720.71875 291.101288 15665.882812 302.130341 26717.833984 358.309753 376420.96875 404.116302 15677.050781 404.144501 24100.953125 404.199432 738861.6875 404.262909 86069.890625 404.31488 6418844.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427215 PEPMASS=449.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccc(O)cc34)CCC12 INCHI=InChI=1S/C29H40N2O2/c1-28-12-9-21(33)15-19(28)3-5-22-24-6-8-27(29(24,2)13-10-25(22)28)30-14-11-18-17-31-26-7-4-20(32)16-23(18)26/h3-4,7,16-17,21-22,24-25,27,30-33H,5-6,8-15H2,1-2H3/t21-,22?,24?,25?,27?,28?,29?/m0/s1 INCHIAUX=RBBRNVLIRXRGOG-RUFAYMKPSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427215 SCANS=718 71.770508 4496.230469 72.250473 5549.429688 81.07058 5728.037598 82.332497 5376.238281 86.808739 4488.092773 92.547974 10125.006836 92.554123 19518.058594 93.070572 5660.687988 94.291153 4616.650879 105.069778 8242.516602 115.054382 6743.514648 117.069489 6652.996094 119.085297 8146.134766 119.445259 5696.300781 132.080536 16293.797852 133.101105 10182.783203 135.115784 5284.940918 142.064972 6613.076172 143.072922 5548.036133 144.080307 42129.417969 145.100906 14685.979492 147.116028 9641.675781 148.075729 6370.659668 148.108673 4670.918945 155.060211 9258.705078 157.100845 7293.910156 159.067856 17733.587891 159.116257 16267.765625 160.075287 399371.78125 160.089127 10215.654297 161.106506 8140.841309 161.916031 5410.27002 171.116898 5524.754883 173.070908 25294.515625 174.091003 117595.617188 187.086594 8224.111328 197.134354 5445.961914 199.147705 8760.924805 215.117752 7719.244629 253.19426 14933.870117 255.210144 16375.442383 271.204071 6477.599609 275.104889 20789.298828 276.112579 245665.78125 276.135986 5038.65332 290.127869 152222.65625 302.246948 196880.40625 318.242401 8958.40332 449.196991 56195.53125 449.26236 12587.705078 449.314636 281862.125 581.452942 5734.662598 753.234741 7055.090332 END IONS BEGIN IONS TITLE=CCMSLIB00017427216 PEPMASS=449.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccc(O)cc34)CCC12 INCHI=InChI=1S/C29H40N2O2/c1-28-12-9-21(33)15-19(28)3-5-22-24-6-8-27(29(24,2)13-10-25(22)28)30-14-11-18-17-31-26-7-4-20(32)16-23(18)26/h3-4,7,16-17,21-22,24-25,27,30-33H,5-6,8-15H2,1-2H3/t21-,22?,24?,25?,27?,28?,29?/m0/s1 INCHIAUX=RBBRNVLIRXRGOG-RUFAYMKPSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427216 SCANS=719 67.054947 7133.250488 69.92308 4813.646973 77.081779 4547.235352 79.04213 30930.679688 80.050049 11089.149414 80.387672 4752.758301 81.070312 23243.517578 91.054573 16907.816406 92.550903 39979.742188 93.070343 30387.886719 95.085892 14173.470703 105.069931 28572.617188 107.036598 29402.757812 107.085518 19027.509766 108.044571 24682.539062 109.101013 9376.879883 111.031563 49030.050781 117.070053 40424.109375 119.0858 27413.230469 121.039619 18096.037109 121.101173 21869.904297 129.000336 6043.085938 129.261703 5560.053711 130.065002 15432.936523 131.085266 35080.421875 132.080643 21806.927734 133.101044 71161.601562 135.116547 23108.380859 143.072739 14847.753906 143.08461 5856.57373 144.080536 1043534.4375 145.064301 7849.682617 145.101013 104593.5625 147.116409 90281.742188 148.07518 11074.473633 149.132141 9838.018555 155.060257 7335.833496 157.101089 18320.945312 159.092072 6725.554688 159.116547 86476.765625 161.13205 15648.146484 163.111069 12434.87793 171.115875 11625.477539 173.131836 25315.9375 175.146927 6029.958008 185.132172 16748.074219 187.147491 5948.132324 193.506744 5133.701172 199.12236 5789.062988 199.14801 24459.849609 213.164368 25596.912109 227.179047 6062.88916 243.94577 5852.553223 253.194183 13240.68457 255.183029 10042.683594 255.209808 171731.859375 255.235214 12152.851562 288.231415 103654.867188 297.708618 5744.105469 317.422424 5910.749512 318.242004 86092.210938 352.262543 5749.921875 380.256165 39385.230469 410.2789 76872.4375 431.304901 77004.757812 449.313934 111433.085938 END IONS BEGIN IONS TITLE=CCMSLIB00017427217 PEPMASS=398.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCS(=O)(=O)O)CCC12 INCHI=InChI=1S/C21H35NO4S/c1-20-9-7-15(23)13-14(20)3-4-16-17-5-6-19(22-11-12-27(24,25)26)21(17,2)10-8-18(16)20/h3,15-19,22-23H,4-13H2,1-2H3,(H,24,25,26)/t15-,16?,17?,18?,19?,20?,21?/m0/s1 INCHIAUX=CXYZODUGYVNEHN-ZUNBRJIESA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427217 SCANS=720 51.091049 3673.26416 65.251907 4049.061768 67.054817 6250.312012 69.070282 4423.220703 75.092003 14996.318359 79.054672 11722.232422 81.070419 30326.470703 91.05481 26809.892578 92.552223 20668.847656 93.070053 22352.511719 95.085579 18278.041016 105.070168 40042.515625 107.085716 27009.326172 108.011757 7516.918457 109.101212 12275.81543 110.059807 5671.790039 117.069862 24114.224609 119.085648 28122.308594 121.064468 11853.759766 121.101151 27230.169922 122.059753 16956.876953 123.116753 7963.58252 126.012848 7112.700195 126.021858 131181.28125 131.085403 27660.480469 133.100876 71276.171875 135.116364 20658.726562 135.785873 5147.647461 136.075409 12254.662109 143.08522 13840.506836 144.081161 7545.654297 144.093323 6598.56543 145.100937 95710.40625 147.116562 71556.195312 149.132172 9801.859375 151.075119 6915.479004 157.100494 16435.171875 159.116592 101531.359375 161.131653 21940.755859 163.110672 13375.285156 171.116318 15367.349609 173.1315 24770.373047 174.091202 9003.651367 185.131805 16933.138672 187.147827 5301.722656 189.163712 6431.503906 199.147858 23686.457031 213.162964 24086.744141 255.210022 89518.414062 354.17157 5122.266602 380.25708 9507.841797 398.233704 460081.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427218 PEPMASS=461.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)CCC12 INCHI=InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30-24(28)29-14-4-3-5-21(27)23(32)33/h6,17-22,31H,3-5,7-15,27H2,1-2H3,(H,32,33)(H3,28,29,30)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1 INCHIAUX=BQQSMLUDDKZYQP-PHSUHSQWSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427218 SCANS=721 50.294041 4267.705078 51.253399 5274.343262 51.258121 7718.432617 51.2607 65324.175781 51.59499 4665.953125 56.050072 6023.362793 59.732521 4311.621582 60.05619 8822.875977 63.85004 4701.862793 64.254181 4002.974609 67.054764 12377.930664 69.070457 8136.361328 79.054451 8523.125 81.070267 24538.121094 84.081306 206024.75 85.065376 31546.796875 86.096947 60315.015625 90.85157 5338.795898 91.054466 30941.880859 92.553917 17718.128906 93.070137 19608.738281 95.060654 7109.625977 95.085808 9007.555664 99.092003 5309.078125 102.091637 11204.441406 105.069946 31913.371094 107.085602 15113.299805 109.10141 10000.931641 111.091713 16684.675781 112.075706 24879.585938 112.086807 8615.246094 115.33474 6755.839844 116.278954 5218.944824 117.069847 12107.738281 118.740837 5711.007812 119.049316 18103.083984 119.085564 18254.863281 121.039284 18723.140625 121.064743 6358.526855 121.101051 9857.62207 126.10257 60022.148438 127.086197 23255.513672 128.118149 121374.625 129.102203 19637.736328 130.077606 5770.049805 130.0858 28499.222656 131.08577 28367.425781 133.100906 46306.882812 135.116577 13182.741211 136.086502 8661.09668 138.065781 29657.103516 138.979416 5634.816406 143.085251 6730.46582 144.081146 12406.787109 144.112915 604742.5 145.100845 54185.824219 147.116638 44604.0 147.447617 5983.027832 151.075348 45387.53125 154.097244 22319.009766 155.081955 7191.115723 157.101242 11535.349609 159.116608 67374.117188 161.131683 11969.168945 163.111496 10412.895508 172.107697 58411.886719 173.132172 16407.5625 175.147903 6887.937012 185.132324 12067.410156 199.147614 13947.113281 208.144073 28906.355469 213.163284 16904.837891 255.21051 25893.373047 311.10199 50988.070312 312.143921 7545.644531 358.309296 30910.3125 398.318726 6117.146484 401.315735 61077.171875 402.299866 11591.087891 409.037933 6555.055664 417.357483 26449.699219 419.323425 8313.133789 444.319977 21733.517578 461.171204 75281.5625 461.289154 44883.304688 461.347076 1230976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427219 PEPMASS=394.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3ccccc3)CCC12 INCHI=InChI=1S/C27H39NO/c1-26-15-12-21(29)18-20(26)8-9-22-23-10-11-25(27(23,2)16-13-24(22)26)28-17-14-19-6-4-3-5-7-19/h3-8,21-25,28-29H,9-18H2,1-2H3/t21-,22?,23?,24?,25?,26?,27?/m0/s1 INCHIAUX=FKICKOCFCLDMPJ-CANLUVOMSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427219 SCANS=722 55.05505 32065.191406 60.840851 13979.439453 63.454681 15222.558594 64.415527 15072.091797 65.667122 14361.095703 67.055038 154714.46875 68.359863 17733.945312 69.070419 56716.582031 77.03923 27609.910156 79.054718 192568.84375 81.065559 22848.882812 81.070419 641549.1875 81.074318 14709.546875 83.049767 27317.367188 83.08593 38382.480469 84.906967 15178.302734 91.054657 314694.53125 92.550613 104852.984375 93.070297 476572.40625 95.081131 12156.0 95.085907 399590.34375 97.065201 39424.71875 97.101578 31433.933594 98.575493 38715.90625 100.773438 16124.838867 103.054619 26918.517578 105.070107 2792813.0 107.085762 521656.4375 107.093163 20326.535156 109.064636 25236.042969 109.101372 248752.84375 117.069992 374838.0 119.085579 562505.75 121.101227 434253.59375 121.110199 21551.583984 122.096443 1142845.25 123.080223 23178.974609 123.116814 208473.53125 129.069855 69097.65625 130.077408 53181.582031 131.085358 658550.875 133.100983 1426409.125 135.116638 443769.65625 137.095596 30844.078125 137.132355 46527.859375 143.085114 162583.359375 144.081909 29810.390625 144.093094 85137.226562 145.100952 2038885.875 147.107086 19999.222656 147.116486 1295877.25 149.132126 239244.4375 151.111435 85961.171875 154.559891 17086.996094 157.100769 312252.15625 159.116531 2301954.25 161.11882 34126.570312 161.132111 541263.75 161.144897 34122.648438 163.111267 330980.15625 163.124298 28098.669922 163.147568 24610.761719 167.32814 17678.207031 171.116562 183724.40625 173.132141 504148.8125 174.090836 139006.109375 175.147842 210901.390625 177.127533 54236.355469 185.132462 269989.78125 187.148041 180978.8125 189.163727 89674.648438 198.139709 18306.720703 199.129074 18039.804688 199.133453 11415.459961 199.147751 534583.625 200.154587 27789.365234 201.162918 39176.566406 203.183136 20208.666016 213.16333 496940.34375 215.179749 33356.917969 221.107132 162937.640625 227.178146 92766.835938 243.016464 19491.587891 255.182602 33361.480469 255.210114 1002572.625 255.238617 24008.195312 259.737762 18719.384766 284.118622 18164.414062 298.016449 19352.472656 302.245605 34898.644531 394.202362 170849.46875 394.224243 127221.140625 394.30957 22596506.0 394.394928 108612.640625 394.416534 161174.40625 394.446838 56985.585938 500.336823 19831.699219 END IONS BEGIN IONS TITLE=CCMSLIB00017427220 PEPMASS=433.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]c4ccccc34)CCC12 INCHI=InChI=1S/C29H40N2O/c1-28-14-11-21(32)17-20(28)7-8-23-24-9-10-27(29(24,2)15-12-25(23)28)30-16-13-19-18-31-26-6-4-3-5-22(19)26/h3-7,18,21,23-25,27,30-32H,8-17H2,1-2H3/t21-,23?,24?,25?,27?,28?,29?/m0/s1 INCHIAUX=UUGJYKDLUZPPHN-IHHSBCDYSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427220 SCANS=723 67.054893 34511.730469 70.06572 64117.25 75.560577 22649.136719 78.092972 13977.895508 79.054672 26307.929688 81.07045 178212.21875 91.054626 67655.132812 92.550247 76473.546875 93.070343 101661.070312 95.08577 107041.4375 97.064796 17509.658203 103.054382 21716.869141 105.070122 141656.65625 107.085693 147859.9375 108.327942 16661.777344 109.064758 25761.78125 109.101303 131230.828125 113.233803 14741.625977 115.054108 39924.152344 117.05674 23613.853516 117.069923 316775.28125 118.06514 142787.359375 119.085693 160246.640625 121.101357 197072.25 123.117111 73045.210938 128.061401 15658.257812 131.085312 174329.890625 132.080734 119014.710938 133.100998 543188.8125 135.116898 202637.578125 143.072723 142621.703125 143.084869 51842.136719 144.080566 12139983.0 144.099304 66315.914062 144.104187 106837.578125 145.064209 37618.902344 145.089462 30477.638672 145.100952 766808.375 147.116501 607830.9375 149.132156 99963.703125 151.111832 54564.125 155.059967 88597.648438 156.067978 61766.492188 157.075729 97077.265625 157.101212 113356.492188 159.067673 104548.445312 159.103043 28896.066406 159.116531 852093.0 161.132202 226129.5625 163.111343 153360.046875 171.116684 103372.796875 173.132217 209436.796875 174.091095 398438.375 175.147842 70826.015625 177.127304 29816.828125 183.116318 29275.230469 185.132111 139551.265625 187.086426 177466.796875 187.148575 94806.507812 189.162994 55536.382812 197.132324 55790.332031 199.147919 161375.4375 211.148544 44494.320312 213.163147 208281.5 215.179123 23243.902344 225.163177 41897.5 227.178589 67893.617188 247.110275 40510.871094 253.194458 285760.25 255.183121 34051.703125 255.210098 851897.5625 260.089264 21370.615234 260.117706 906332.375 260.14566 22307.236328 271.205627 42259.824219 275.104553 391485.25 290.127991 3304324.5 290.246552 105544.679688 302.247101 9072597.0 316.264404 31968.074219 433.201416 738780.625 433.320374 9613241.0 433.418945 49140.730469 433.442596 83298.375 573.162476 20420.349609 663.045776 18610.828125 718.980591 18949.585938 747.904541 18413.996094 890.50238 17773.136719 END IONS BEGIN IONS TITLE=CCMSLIB00017427221 PEPMASS=461.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N(CCCC[C@H](N)C(=O)O)C(=N)N INCHI=InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30(24(28)29)14-4-3-5-21(27)23(32)33/h6,17-22,31H,3-5,7-15,27H2,1-2H3,(H3,28,29)(H,32,33)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1 INCHIAUX=GXTWJXVEIJVJQH-PHSUHSQWSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427221 SCANS=724 50.294041 4267.705078 51.253399 5274.343262 51.258121 7718.432617 51.2607 65324.175781 51.59499 4665.953125 56.050072 6023.362793 59.732521 4311.621582 60.05619 8822.875977 63.85004 4701.862793 64.254181 4002.974609 67.054764 12377.930664 69.070457 8136.361328 79.054451 8523.125 81.070267 24538.121094 84.081306 206024.75 85.065376 31546.796875 86.096947 60315.015625 90.85157 5338.795898 91.054466 30941.880859 92.553917 17718.128906 93.070137 19608.738281 95.060654 7109.625977 95.085808 9007.555664 99.092003 5309.078125 102.091637 11204.441406 105.069946 31913.371094 107.085602 15113.299805 109.10141 10000.931641 111.091713 16684.675781 112.075706 24879.585938 112.086807 8615.246094 115.33474 6755.839844 116.278954 5218.944824 117.069847 12107.738281 118.740837 5711.007812 119.049316 18103.083984 119.085564 18254.863281 121.039284 18723.140625 121.064743 6358.526855 121.101051 9857.62207 126.10257 60022.148438 127.086197 23255.513672 128.118149 121374.625 129.102203 19637.736328 130.077606 5770.049805 130.0858 28499.222656 131.08577 28367.425781 133.100906 46306.882812 135.116577 13182.741211 136.086502 8661.09668 138.065781 29657.103516 138.979416 5634.816406 143.085251 6730.46582 144.081146 12406.787109 144.112915 604742.5 145.100845 54185.824219 147.116638 44604.0 147.447617 5983.027832 151.075348 45387.53125 154.097244 22319.009766 155.081955 7191.115723 157.101242 11535.349609 159.116608 67374.117188 161.131683 11969.168945 163.111496 10412.895508 172.107697 58411.886719 173.132172 16407.5625 175.147903 6887.937012 185.132324 12067.410156 199.147614 13947.113281 208.144073 28906.355469 213.163284 16904.837891 255.21051 25893.373047 311.10199 50988.070312 312.143921 7545.644531 358.309296 30910.3125 398.318726 6117.146484 401.315735 61077.171875 402.299866 11591.087891 409.037933 6555.055664 417.357483 26449.699219 419.323425 8313.133789 444.319977 21733.517578 461.171204 75281.5625 461.289154 44883.304688 461.347076 1230976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427222 PEPMASS=376.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(=O)O)CCC12 INCHI=InChI=1S/C23H37NO3/c1-22-11-9-16(25)14-15(22)5-6-17-18-7-8-20(24-13-3-4-21(26)27)23(18,2)12-10-19(17)22/h5,16-20,24-25H,3-4,6-14H2,1-2H3,(H,26,27)/t16-,17?,18?,19?,20?,22?,23?/m0/s1 INCHIAUX=BMLMRCJPBQGPGD-SATILHMASA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427222 SCANS=725 59.067181 18036.675781 63.12331 19341.007812 67.055054 98613.632812 69.033989 34957.9375 69.070557 38701.582031 79.054779 117142.945312 81.070503 476083.96875 83.049652 19581.744141 83.08593 32861.0625 86.060593 267731.125 87.044502 349511.28125 91.054657 245501.328125 92.552452 68432.742188 93.070358 299447.8125 94.068893 37134.898438 95.085922 345292.90625 97.065018 33996.898438 104.064247 40836.359375 104.070847 657265.5 105.070152 485039.125 107.085793 379754.15625 109.064987 30227.525391 109.095268 23017.380859 109.10141 241686.4375 117.070084 287718.1875 119.085663 417284.3125 121.101311 349335.03125 123.080544 29846.03125 123.117058 121806.1875 123.125031 21702.041016 129.069931 46379.398438 131.085449 459348.6875 133.085556 26669.269531 133.101074 1153381.125 133.10936 14937.219727 135.116547 402346.4375 138.004745 20689.208984 141.378769 24178.466797 143.085083 103256.664062 144.08046 62657.242188 144.093277 67668.15625 145.089081 39522.542969 145.100998 1528570.0 147.116608 1087726.25 149.132355 192951.65625 151.111023 55472.390625 155.060043 39271.921875 156.067917 57547.742188 157.100845 212987.421875 159.116562 1883078.875 160.075516 44302.898438 161.132141 424445.75 163.111557 249702.8125 163.147278 26193.566406 171.11644 162226.71875 173.132294 359014.625 175.147827 144863.5625 177.12738 56394.148438 185.132233 283419.59375 187.086319 83907.210938 187.147598 155583.859375 189.163437 92969.015625 199.148071 340069.1875 213.163406 414132.8125 215.178635 38729.800781 227.179382 87506.3125 247.109772 35177.53125 255.210236 796555.4375 275.104889 195718.734375 290.128052 574130.75 290.246399 25853.921875 376.116669 34686.847656 376.128387 18573.535156 376.16449 808302.9375 376.203949 142464.25 376.283752 22503492.0 376.363129 111109.046875 376.38324 167052.1875 376.411835 52083.0625 376.468719 26613.808594 480.701294 26272.580078 END IONS BEGIN IONS TITLE=CCMSLIB00017427223 PEPMASS=398.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCC(=O)O)CCC12 INCHI=InChI=1S/C23H37NO3/c1-22-11-9-16(25)14-15(22)5-6-17-18-7-8-20(24-13-3-4-21(26)27)23(18,2)12-10-19(17)22/h5,16-20,24-25H,3-4,6-14H2,1-2H3,(H,26,27)/t16-,17?,18?,19?,20?,22?,23?/m0/s1 INCHIAUX=BMLMRCJPBQGPGD-SATILHMASA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427223 SCANS=726 56.81279 4825.797363 57.878288 4040.236084 60.82505 5342.82666 67.054916 12247.147461 67.52935 4384.223633 69.070663 5914.385742 79.054947 17563.542969 81.070427 44965.53125 83.050133 5384.871582 83.086052 19353.744141 91.05481 20331.978516 92.552071 29006.978516 93.070267 51233.578125 95.049606 6155.717773 95.060623 6712.916504 95.086082 24296.634766 97.065269 6854.210938 100.257347 4683.231445 105.070129 61201.355469 105.075981 5375.780762 107.085854 66346.0625 108.011963 6627.480957 109.101318 41398.988281 110.060242 92653.273438 117.069992 26741.919922 119.085564 47500.539062 121.064873 24878.208984 121.101227 58564.820312 122.059921 27134.601562 123.116951 9394.208984 126.021896 42510.496094 128.06192 7001.319824 129.069809 32459.005859 131.085358 62843.015625 133.101028 56892.332031 134.84816 5390.257812 135.116577 49667.65625 136.075668 14589.253906 141.070129 21936.300781 142.077942 18953.044922 143.085312 67381.820312 144.081406 7257.351074 145.100967 246802.015625 147.116394 64149.582031 149.096008 8246.439453 149.133148 15578.170898 155.085297 49241.25 157.100998 228295.890625 157.573563 5635.21582 159.116531 205091.265625 161.096542 7239.73291 161.132324 31438.488281 163.111374 35939.195312 169.100571 59171.421875 171.116501 144499.984375 171.130905 6065.150391 173.132538 55049.074219 174.092178 7709.600586 175.111191 40630.085938 175.148041 6173.78418 177.128296 11401.504883 182.109619 10450.78418 183.116653 105819.03125 183.13118 7252.400879 185.132111 85015.585938 187.147659 25795.765625 189.165222 11830.436523 192.175262 6691.244141 196.125015 12315.032227 197.132324 172355.875 198.141205 8173.53418 199.146759 25533.582031 211.147675 180168.0 213.090225 7553.14209 213.164001 30095.824219 223.1492 6764.92627 225.163239 153143.46875 227.179703 8541.391602 229.194519 5897.847656 238.17189 14895.22168 253.194397 540660.8125 255.210983 33575.746094 269.165771 5280.679688 271.205017 245474.28125 289.21756 11302.71582 308.431274 6153.765625 346.957397 6777.681641 380.259521 8770.450195 398.16449 10214.275391 398.271332 995086.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427224 PEPMASS=470.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NC(Cc3ccc(O)c(O)c3)C(=O)O)CCC12 INCHI=InChI=1S/C28H39NO5/c1-27-11-9-18(30)15-17(27)4-5-19-20-6-8-25(28(20,2)12-10-21(19)27)29-22(26(33)34)13-16-3-7-23(31)24(32)14-16/h3-4,7,14,18-22,25,29-32H,5-6,8-13,15H2,1-2H3,(H,33,34)/t18-,19?,20?,21?,22?,25?,27?,28?/m0/s1 INCHIAUX=JRWPQSNSRLPLMC-WCVYYIFPSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427224 SCANS=727 67.054939 53195.835938 69.070396 15848.922852 70.920036 7218.804199 74.764183 6201.466797 79.054764 69937.453125 81.070389 208361.703125 83.049294 8086.720215 83.085777 8855.421875 91.054626 130822.539062 92.552544 26879.302734 93.070267 147415.375 95.049454 14856.885742 95.085854 135258.53125 97.065117 16868.998047 97.101112 9689.133789 103.054466 7366.288574 103.221237 6433.158203 105.070084 305870.21875 106.065193 51623.621094 107.049263 22462.478516 107.0783 10238.022461 107.085693 204061.9375 109.065163 9409.731445 109.101334 89747.382812 111.044144 26786.556641 115.054321 14884.455078 117.069969 131544.421875 117.569878 10699.858398 118.065323 8884.222656 119.048607 8810.00293 119.085533 194226.609375 121.101158 145930.875 122.096222 22899.734375 123.080566 10138.774414 123.116722 46299.148438 129.069748 30506.457031 130.077545 31259.626953 131.085297 215628.890625 132.080627 12735.96875 133.100937 500757.90625 135.043793 106780.992188 135.116531 154636.4375 137.095749 7642.966309 137.132065 7715.033691 139.038742 202521.484375 139.049133 4427.868652 143.084839 67669.179688 144.080475 19924.082031 144.093094 26061.720703 145.100861 702063.625 146.059723 9230.50293 147.091736 11665.283203 147.11647 500602.40625 149.132065 79904.914062 151.074997 8773.486328 151.111176 34685.53125 152.070282 400807.40625 152.139038 7440.990234 156.091995 7362.532227 157.100845 105192.945312 159.116455 804190.625 160.042633 9336.202148 161.132126 171350.46875 163.037674 42207.507812 163.111267 105641.828125 163.147812 10024.698242 165.138184 15380.429688 171.116318 80985.960938 173.132217 150516.265625 174.091507 14614.803711 175.086456 24607.369141 175.147583 62995.5 177.127213 16488.101562 179.117569 25478.451172 181.035782 7580.496094 181.049026 376420.625 185.131958 113443.546875 187.147614 80539.078125 189.163925 33893.386719 198.056717 10330.728516 198.061737 9173.736328 198.075623 481348.75 199.147614 200287.53125 200.155121 8158.094727 201.162933 7925.788574 213.1633 193136.71875 215.179321 22136.095703 226.170685 9826.295898 227.178909 39843.339844 240.111206 8982.080078 255.209854 481813.8125 259.070312 8981.168945 267.148499 29679.230469 290.246674 23502.480469 295.143616 26113.341797 312.169525 19231.595703 333.090118 9664.439453 346.236572 28853.306641 390.182068 16135.106445 424.225708 10518.717773 424.283142 257150.296875 470.149109 29738.935547 470.182281 26328.146484 470.288849 5258722.0 470.400085 20711.785156 470.430237 31500.277344 717.388123 15194.333984 END IONS BEGIN IONS TITLE=CCMSLIB00017427225 PEPMASS=410.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3ccc(O)cc3)CCC12 INCHI=InChI=1S/C27H39NO2/c1-26-14-11-21(30)17-19(26)5-8-22-23-9-10-25(27(23,2)15-12-24(22)26)28-16-13-18-3-6-20(29)7-4-18/h3-7,21-25,28-30H,8-17H2,1-2H3/t21-,22?,23?,24?,25?,26?,27?/m0/s1 INCHIAUX=NXVDXAYPAFHABB-CANLUVOMSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427225 SCANS=728 67.055054 55078.976562 69.070251 21721.486328 71.19278 8773.701172 77.039192 17677.232422 79.054733 58260.601562 80.049988 21400.9375 81.070427 295399.8125 89.474487 9353.457031 91.054588 193978.3125 92.54863 25056.798828 92.554657 22699.376953 93.070297 303730.40625 95.04937 26572.201172 95.085899 174535.6875 97.065163 12290.901367 100.947502 9941.307617 102.574173 20129.673828 103.054398 90766.804688 105.046417 8931.183594 105.070091 269786.0 107.085747 270314.34375 109.101357 138624.875 115.054237 15125.612305 117.069939 155299.109375 118.453796 9607.34375 119.085571 235088.859375 121.040939 75794.09375 121.064789 3362574.75 121.082336 21392.638672 121.101028 167949.375 123.080727 14329.041016 123.116997 65370.484375 129.069626 49007.773438 129.078415 11644.097656 130.077255 25627.964844 131.074188 14461.84082 131.085312 237871.421875 133.101013 628866.9375 134.059784 67813.828125 135.116669 198155.390625 137.131836 12692.755859 138.065414 16929.46875 138.091003 210502.078125 143.072784 39864.230469 143.08519 88747.851562 144.080704 21358.496094 144.092667 34394.546875 145.100937 817847.4375 145.112946 15178.518555 147.116501 524907.8125 148.984558 11457.928711 149.132339 88553.78125 151.111328 33715.0625 157.101166 140608.34375 159.067505 129846.414062 159.116516 933549.4375 161.132126 197646.828125 163.111359 129029.835938 171.11676 91513.195312 173.132202 194571.328125 174.079208 12205.917969 174.090988 910064.1875 175.147598 60169.90625 177.127426 14164.22168 185.132385 113770.054688 187.147568 84687.289062 189.163696 38102.007812 199.14769 217734.171875 201.163376 22330.964844 213.163116 215055.296875 215.178818 27363.109375 226.170975 13543.730469 227.179459 35259.125 237.101685 1280407.375 255.182693 21147.591797 255.209991 525407.125 273.2211 14174.736328 290.246948 203069.53125 303.591339 13621.292969 410.187927 164305.609375 410.304657 10274716.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427226 PEPMASS=404.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C1CCC2N1CC(O)CC1C(=O)O INCHI=InChI=1S/C24H37NO4/c1-23-9-7-15(26)11-14(23)3-4-17-18-5-6-21(24(18,2)10-8-19(17)23)25-13-16(27)12-20(25)22(28)29/h3,15-21,26-27H,4-13H2,1-2H3,(H,28,29)/t15-,16?,17?,18?,19?,20?,21?,23?,24?/m0/s1 INCHIAUX=PNPHJAOSXWDNTH-VAJUMPROSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427226 SCANS=729 51.715759 5209.17041 51.897839 4740.21582 67.054893 45517.9375 68.050034 16416.162109 69.070686 12261.288086 79.054817 59362.21875 81.070457 166897.015625 83.086014 12096.004883 86.060532 135917.25 91.054611 94099.617188 92.550171 22072.097656 92.699913 5310.992188 93.065117 8651.905273 93.070351 111800.976562 94.737427 6223.313477 95.080322 8808.15625 95.085922 96956.632812 96.108093 6290.796387 97.064903 10105.420898 101.06739 8506.083008 105.070099 189359.984375 107.085693 138845.421875 109.064919 7747.103516 109.101288 85563.78125 114.054962 10976.5625 117.069939 112315.257812 119.077744 10874.086914 119.085587 145509.015625 120.906754 6299.397949 121.101341 83601.609375 123.08049 7370.303223 123.116676 47935.277344 128.06221 8892.475586 129.069855 32461.380859 130.077621 20834.613281 131.085495 170628.71875 132.055038 14590.12207 132.065369 533471.3125 133.101044 379363.3125 135.116531 115374.351562 137.132477 9580.207031 142.077621 8205.023438 143.085464 44788.070312 143.095093 6598.148438 144.093353 22860.070312 145.100967 515551.875 145.113113 6925.768555 147.116562 351088.84375 149.132523 50429.683594 151.074997 8443.192383 151.111282 22074.96875 152.078888 6120.57373 157.100983 83632.890625 159.097122 8834.174805 159.116547 559757.625 161.132034 131121.3125 163.111328 92332.9375 163.147476 9884.720703 171.116196 45032.171875 173.132156 128175.609375 174.091095 9161.915039 175.147751 46131.300781 177.12648 15439.302734 185.132172 66393.703125 187.147522 44490.320312 189.16304 29800.507812 199.147827 116929.867188 213.16333 115976.828125 215.17836 13126.583008 227.178833 26980.181641 255.210114 335040.46875 358.273987 27690.392578 404.166229 29249.958984 404.278503 3760536.5 404.387573 21030.847656 END IONS BEGIN IONS TITLE=CCMSLIB00017427227 PEPMASS=499.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](Cc3ccc(O)c([N+](=O)[O-])c3)C(=O)O)CCC12 INCHI=InChI=1S/C28H38N2O6/c1-27-11-9-18(31)15-17(27)4-5-19-20-6-8-25(28(20,2)12-10-21(19)27)29-22(26(33)34)13-16-3-7-24(32)23(14-16)30(35)36/h3-4,7,14,18-22,25,29,31-32H,5-6,8-13,15H2,1-2H3,(H,33,34)/t18-,19?,20?,21?,22-,25?,27?,28?/m0/s1 INCHIAUX=QMNQYDBMKMASLA-JFYOMACUSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427227 SCANS=730 55.475231 7462.465332 56.015961 4672.23584 67.054947 6304.605957 74.834 4911.763184 81.070396 16457.246094 82.759018 5049.341309 91.054466 8282.661133 92.040848 4833.002441 92.549881 22424.455078 93.070251 9873.574219 95.086052 7349.099121 105.069946 29201.990234 107.085487 12332.52832 110.145607 4576.580078 117.07003 6502.21875 119.085243 10199.261719 121.101517 7873.89209 131.085342 17753.25 133.101044 26164.890625 135.116669 12624.149414 144.080963 11071.884766 145.100891 47026.714844 145.812271 6006.311035 147.116608 38220.074219 157.100906 6930.423828 159.116669 46336.378906 161.13266 14411.170898 171.116104 6357.684082 173.131531 10491.56543 174.091949 9153.80957 181.060455 14550.726562 213.163849 10767.25 227.066071 7483.675293 255.209503 41366.222656 499.20401 8524.28125 499.279816 115754.296875 END IONS BEGIN IONS TITLE=CCMSLIB00017427228 PEPMASS=463.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCC4C5CC=C6C[C@@H](O)CCC6(C)C5CCC34C)c2c1 INCHI=InChI=1S/C30H42N2O2/c1-29-13-10-21(33)16-20(29)4-6-23-25-7-9-28(30(25,2)14-11-26(23)29)31-15-12-19-18-32-27-8-5-22(34-3)17-24(19)27/h4-5,8,17-18,21,23,25-26,28,31-33H,6-7,9-16H2,1-3H3/t21-,23?,25?,26?,28?,29?,30?/m0/s1 INCHIAUX=DWIFPVDGMCHIJZ-JXLCHSKOSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427228 SCANS=731 71.715668 4670.402344 81.980537 5103.434082 85.479683 4981.288086 91.054749 10242.137695 92.553062 44243.496094 105.069733 5471.485352 121.101509 5873.072266 130.064911 7301.952637 131.072693 17636.847656 133.100937 13382.033203 143.072678 23439.896484 144.080231 21385.638672 145.100296 7138.583984 147.080383 6230.08252 147.116653 8563.797852 151.074921 13843.083008 155.059631 10337.717773 156.067673 18883.341797 159.067703 96648.328125 159.116486 17252.951172 160.075531 6732.007812 162.091385 11430.650391 172.063705 7740.44873 174.091019 561824.875 187.085632 35921.402344 220.11142 58659.78125 228.113159 5899.682617 246.100067 6000.120117 247.110107 13243.087891 253.195038 8034.015137 255.210266 17220.550781 275.104462 103083.070312 290.127991 887186.1875 302.247101 131106.390625 342.158905 8795.296875 463.212616 138255.53125 463.330109 130905.984375 731.204407 6954.529297 END IONS BEGIN IONS TITLE=CCMSLIB00017427229 PEPMASS=384.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCc3c[nH]cn3)CCC12 INCHI=InChI=1S/C24H37N3O/c1-23-10-7-18(28)13-16(23)3-4-19-20-5-6-22(24(20,2)11-8-21(19)23)26-12-9-17-14-25-15-27-17/h3,14-15,18-22,26,28H,4-13H2,1-2H3,(H,25,27)/t18-,19?,20?,21?,22?,23?,24?/m0/s1 INCHIAUX=JGGSPBDCMUOADP-PDRFZACTSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427229 SCANS=732 50.158051 6571.26709 53.039742 6178.355469 55.055141 23163.878906 55.05822 6264.44043 56.050209 8533.511719 57.070648 9754.310547 59.82095 7211.572266 60.138309 7894.412109 65.039207 8383.47168 67.051422 8569.300781 67.054947 196634.890625 68.050102 36573.863281 69.07048 38752.726562 70.065613 22336.583984 77.039391 7917.949219 79.05484 210680.21875 81.070427 634241.1875 81.074097 10603.288086 81.075394 16745.121094 83.050179 19654.960938 83.060898 1571969.375 83.064941 24081.169922 83.085983 23789.585938 84.540161 6980.121582 86.364807 6442.993164 86.757439 6892.624023 91.04895 17777.865234 91.054642 368454.71875 91.05925 6368.12207 92.552299 37971.316406 93.064323 18567.511719 93.070282 419107.65625 95.04837 14512.55957 95.050621 15217.332031 95.060753 2701562.5 95.085823 384448.0 96.072739 41592.410156 97.064919 41859.582031 97.101486 10430.716797 105.070099 720543.625 105.075592 13152.397461 107.078079 10385.298828 107.085709 464882.78125 107.093193 14160.979492 109.06498 22178.162109 109.101402 282252.34375 110.071571 39264.652344 112.087067 2959647.0 112.102882 17103.896484 112.121323 11059.567383 115.05426 16575.933594 115.556839 8448.521484 116.061958 12949.810547 117.061638 18056.951172 117.07 405628.21875 117.076408 6146.275391 119.085587 548199.5625 119.094383 17644.404297 121.101173 313477.8125 121.1101 8261.360352 123.080391 36406.972656 123.116676 141901.4375 124.087334 9246.884766 128.062439 8650.589844 129.06987 85984.601562 130.077713 70563.289062 131.085419 533744.6875 131.093262 5636.918945 132.092987 8653.074219 133.100998 1138776.625 135.116653 339524.03125 137.096588 9942.702148 137.132172 14667.904297 142.077682 29654.058594 143.085358 175127.28125 144.092896 79843.734375 145.100922 1547137.125 147.116531 846522.3125 149.132385 144217.46875 151.111282 47811.097656 156.092804 12189.213867 157.101028 295844.03125 158.109177 22172.367188 159.116531 1673539.0 161.132034 309456.90625 163.111328 184061.5625 163.147491 12610.043945 169.101669 11318.102539 171.116547 189556.03125 173.132156 289671.625 174.0914 9841.530273 175.110229 10613.124023 175.147873 104312.4375 177.126892 33038.902344 183.116791 14625.817383 184.123184 9555.155273 185.131943 208069.140625 186.139404 8496.210938 187.147781 133699.734375 189.163986 53840.289062 197.131668 23325.707031 199.14769 310515.34375 200.156174 18380.205078 201.163406 18851.253906 202.326462 9342.40625 211.147293 26935.121094 213.163361 282532.5 214.171646 8536.303711 215.178802 31470.517578 225.163834 18184.808594 226.169617 12209.926758 227.179489 54678.386719 229.193832 12133.439453 240.184738 11981.605469 253.194397 84434.882812 255.183105 14284.995117 255.210266 486752.5625 255.230072 9725.795898 260.717285 8976.052734 271.206177 16378.586914 290.245697 19791.791016 302.247131 996957.1875 382.283905 97493.015625 384.053467 11345.425781 384.195862 118617.039062 384.21698 60266.335938 384.300049 20389640.0 384.339264 313943.75 384.378601 168341.765625 384.401215 131121.59375 384.432892 60244.222656 384.518829 21923.373047 END IONS BEGIN IONS TITLE=CCMSLIB00017427230 PEPMASS=461.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_dehydroepiandrosterone (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)CCC12 INCHI=InChI=1S/C26H44N4O3/c1-25-12-10-17(31)15-16(25)6-7-18-19-8-9-22(26(19,2)13-11-20(18)25)30-21(23(32)33)5-3-4-14-29-24(27)28/h6,17-22,30-31H,3-5,7-15H2,1-2H3,(H,32,33)(H4,27,28,29)/t17-,18?,19?,20?,21-,22?,25?,26?/m0/s1 INCHIAUX=OKHXHAPLFPGOGH-PHSUHSQWSA-N PUBMED=dehydroepigosterone_b2.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427230 SCANS=733 50.294041 4267.705078 51.253399 5274.343262 51.258121 7718.432617 51.2607 65324.175781 51.59499 4665.953125 56.050072 6023.362793 59.732521 4311.621582 60.05619 8822.875977 63.85004 4701.862793 64.254181 4002.974609 67.054764 12377.930664 69.070457 8136.361328 79.054451 8523.125 81.070267 24538.121094 84.081306 206024.75 85.065376 31546.796875 86.096947 60315.015625 90.85157 5338.795898 91.054466 30941.880859 92.553917 17718.128906 93.070137 19608.738281 95.060654 7109.625977 95.085808 9007.555664 99.092003 5309.078125 102.091637 11204.441406 105.069946 31913.371094 107.085602 15113.299805 109.10141 10000.931641 111.091713 16684.675781 112.075706 24879.585938 112.086807 8615.246094 115.33474 6755.839844 116.278954 5218.944824 117.069847 12107.738281 118.740837 5711.007812 119.049316 18103.083984 119.085564 18254.863281 121.039284 18723.140625 121.064743 6358.526855 121.101051 9857.62207 126.10257 60022.148438 127.086197 23255.513672 128.118149 121374.625 129.102203 19637.736328 130.077606 5770.049805 130.0858 28499.222656 131.08577 28367.425781 133.100906 46306.882812 135.116577 13182.741211 136.086502 8661.09668 138.065781 29657.103516 138.979416 5634.816406 143.085251 6730.46582 144.081146 12406.787109 144.112915 604742.5 145.100845 54185.824219 147.116638 44604.0 147.447617 5983.027832 151.075348 45387.53125 154.097244 22319.009766 155.081955 7191.115723 157.101242 11535.349609 159.116608 67374.117188 161.131683 11969.168945 163.111496 10412.895508 172.107697 58411.886719 173.132172 16407.5625 175.147903 6887.937012 185.132324 12067.410156 199.147614 13947.113281 208.144073 28906.355469 213.163284 16904.837891 255.21051 25893.373047 311.10199 50988.070312 312.143921 7545.644531 358.309296 30910.3125 398.318726 6117.146484 401.315735 61077.171875 402.299866 11591.087891 409.037933 6555.055664 417.357483 26449.699219 419.323425 8313.133789 444.319977 21733.517578 461.171204 75281.5625 461.289154 44883.304688 461.347076 1230976.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427231 PEPMASS=611.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1 INCHIAUX=GNDGQVJZHKHSDH-HTXXQQKTSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427231 SCANS=734 53.043011 3039.250977 55.018799 3286.513916 55.055061 32394.488281 57.070751 22187.867188 58.065769 4509.318848 59.06118 6050.093262 60.281361 6557.598633 65.039146 4130.185059 65.880173 3433.156982 67.051552 4203.791992 67.05497 73364.882812 67.221474 2974.611572 67.457474 3203.462402 67.939056 29524.480469 67.943153 198860.828125 68.050339 23248.183594 69.070633 57977.183594 70.065727 11350.946289 71.086281 21788.078125 71.507118 3243.114746 72.044968 9892.293945 79.054817 43276.910156 79.743752 3804.44751 81.045792 4864.526855 81.065613 9178.365234 81.070488 291333.75 81.074432 4162.89209 81.075546 6508.507812 82.065681 7541.635254 82.073837 30931.542969 83.060883 21932.689453 83.086128 91464.03125 85.101723 10323.480469 85.270126 3835.181396 89.071571 9219.224609 91.054527 20178.509766 92.549744 29573.357422 92.556084 8507.250977 93.070358 96870.875 94.073601 5898.705078 95.049637 3916.056152 95.060791 65639.320312 95.079681 7799.297363 95.085983 312317.0625 95.092369 6217.76416 95.094994 5774.140625 96.062424 5837.770996 96.068588 174405.109375 96.089249 11201.027344 97.07653 82229.585938 97.101562 46605.601562 104.538857 3517.994385 105.070122 27637.605469 107.060654 16051.189453 107.078377 3737.698975 107.085838 133951.109375 108.089012 4364.875 109.060799 9691.878906 109.076302 1462181.625 109.092827 7728.715332 109.101303 205888.203125 110.063904 6700.544922 110.071663 156118.78125 110.079498 17727.568359 110.105003 5499.914551 111.05571 10538.0625 111.117027 27629.873047 112.039703 17496.320312 112.087379 3314.615479 119.08548 25002.179688 120.088966 6327.963379 121.101334 139418.96875 121.108307 4225.804199 122.071388 10245.756836 123.091568 9526.634766 123.116852 89222.59375 124.08696 153750.28125 124.120552 4490.507324 125.071114 31089.65625 125.132858 5417.77832 126.102608 558744.9375 127.106369 9650.914062 133.075592 9167.828125 133.10112 30152.417969 134.103867 4575.82373 135.05513 34039.617188 135.06192 3054.209229 135.116776 153497.984375 136.0867 16594.582031 136.120804 6594.479004 137.132416 27118.5 138.042114 3598.489258 138.1026 5577.03125 144.298065 4360.640625 147.116562 49998.132812 148.08696 10266.796875 148.120255 8770.547852 149.132462 136160.453125 150.102478 143884.90625 150.136383 3867.419678 151.086365 14750.660156 151.148056 16348.195312 152.081665 87491.671875 152.869049 5437.437988 153.056076 6253.953613 153.065674 467759.25 154.069794 9045.673828 156.076477 10181.892578 161.132385 46571.546875 162.102005 6012.032715 162.135651 5725.385254 163.148087 80504.703125 164.081711 22427.507812 165.16391 6823.645508 166.097382 56879.359375 168.112961 310233.53125 168.134079 4993.789062 170.080597 14403.552734 170.092163 1196568.25 171.095673 21893.740234 175.148254 27546.884766 177.163879 22387.21875 178.097595 5090.108398 179.128876 57682.75 179.178925 8799.921875 180.076736 34481.964844 180.112854 156541.5 189.163666 25685.783203 191.179779 8576.963867 193.195053 10404.210938 194.092133 140346.65625 195.1241 8228.027344 197.139557 230244.296875 198.087982 6675.84375 201.163681 3968.697266 202.937897 4786.234863 203.179565 29877.496094 205.19426 7586.963867 206.092041 6630.587402 207.210846 8531.496094 210.086746 7714.081055 211.023392 4016.980469 212.086441 16519.449219 212.102646 1447972.375 213.106415 9279.160156 214.106537 4426.386719 215.179367 6437.734375 217.194733 17967.359375 219.210846 8447.374023 223.118546 20648.925781 224.084579 8304.833008 224.102631 569039.25 225.105835 11526.479492 231.209 4962.324219 241.078445 22327.003906 241.089935 25830.123047 241.110321 58778.078125 241.129059 3196735.0 241.170303 11836.658203 241.180084 18204.949219 242.132324 201785.984375 243.133987 79961.421875 245.226364 6857.268555 259.242462 6720.379883 261.257263 9011.212891 339.842682 4047.338135 369.35141 11999.47168 370.355286 7419.658691 371.364838 25271.863281 400.393433 71677.46875 460.413239 13833.5625 567.494507 6077.916016 611.487915 3691266.75 611.69397 24196.158203 612.495789 5138.19043 END IONS BEGIN IONS TITLE=CCMSLIB00017427232 PEPMASS=611.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1 INCHIAUX=GNDGQVJZHKHSDH-HTXXQQKTSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427232 SCANS=735 55.055031 115796.65625 57.070599 88432.867188 59.061298 15019.820312 60.281349 20691.164062 65.075211 18742.085938 67.054962 256046.90625 67.936951 27489.28125 67.939056 124581.421875 67.943123 965958.9375 68.050247 50137.109375 69.070587 244818.40625 71.086197 95852.523438 72.045013 38213.230469 77.092697 17403.626953 79.054947 147569.4375 81.045464 36350.710938 81.07048 864128.625 82.073486 21616.695312 83.061028 82091.34375 83.077843 17630.355469 83.081543 21657.599609 83.086128 423346.03125 85.101433 24265.794922 85.768044 21789.183594 89.071518 39805.84375 91.054497 52451.535156 92.54937 117926.085938 92.555603 40899.816406 93.070312 330595.15625 95.060753 246229.515625 95.079803 37475.246094 95.085968 1166017.875 95.090897 17688.634766 95.092331 28276.371094 96.062401 35416.617188 96.068573 768238.9375 97.076508 281497.03125 97.101578 199929.203125 105.070099 67707.039062 107.060516 45271.0 107.085777 450072.71875 109.076286 6304842.5 109.093163 28865.958984 109.101303 777048.25 110.07148 55474.199219 111.055573 33597.078125 111.117073 91086.671875 112.039253 64750.859375 119.085876 60201.269531 121.101303 478395.15625 123.091812 31142.044922 123.116798 356166.5625 124.086967 762430.875 125.070976 151242.125 125.132401 43517.453125 126.102592 1942200.125 133.101135 81424.90625 135.055176 129006.53125 135.106216 29642.025391 135.116684 596122.3125 136.086304 34337.605469 137.132309 144011.328125 138.102844 34722.921875 147.116516 104024.882812 148.086685 30317.035156 149.132401 635095.0 150.102493 512003.09375 151.086685 77605.46875 151.147858 88563.273438 152.081299 53427.347656 152.868896 36851.074219 153.056076 36367.667969 153.065628 1931649.125 156.076477 34524.289062 161.13269 122421.148438 162.102066 36407.164062 163.147903 315681.875 165.163269 40023.933594 166.097336 298270.90625 168.1129 1612830.375 168.133865 26354.283203 170.092163 4388348.5 175.147949 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611.488037 17562750.0 611.693909 119916.40625 612.491272 35595.886719 END IONS BEGIN IONS TITLE=CCMSLIB00017427233 PEPMASS=633.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Anserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)N[C@@H](Cc5cncn5C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H62N4O3/c1-24(2)8-7-9-25(3)30-12-13-31-29-11-10-26-20-27(14-17-36(26,4)32(29)15-18-37(30,31)5)39-19-16-34(42)40-33(35(43)44)21-28-22-38-23-41(28)6/h22-27,29-33,39H,7-21H2,1-6H3,(H,40,42)(H,43,44)/t25-,26?,27?,29+,30-,31+,32+,33+,36+,37-/m1/s1 INCHIAUX=GNDGQVJZHKHSDH-HTXXQQKTSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427233 SCANS=736 51.32275 2207.384277 54.692322 1856.66748 56.65527 1984.241211 65.465942 1714.061646 70.38559 20577.056641 78.861908 1979.406616 88.402191 2371.41626 92.549652 11104.283203 92.555969 3118.877197 105.042824 5321.791016 114.078377 2152.474365 114.131943 2214.64917 119.058357 3038.642334 121.653389 2272.755127 139.813919 2132.063232 146.069199 3373.723145 175.04715 13709.168945 192.059555 2198.208496 192.074036 122303.21875 216.075867 2735.736572 234.08461 65644.539062 246.084412 24792.650391 263.111267 15473.273438 264.116241 3383.663086 464.384857 24500.085938 482.395905 4413.640137 633.469849 396460.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017427234 PEPMASS=536.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=RAINGAYCXVYGCL-CAATVVDLSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427234 SCANS=737 53.039589 46192.304688 55.055061 181787.578125 57.070709 226354.3125 59.601719 53402.777344 59.605019 408212.6875 65.03933 41663.714844 66.998299 15991.316406 67.051514 31146.810547 67.054962 532628.0625 69.066788 21072.212891 69.07061 656290.625 70.132668 14914.513672 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=4-Aminohippuric acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(C(=O)NCC(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H54N2O3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)38-27-12-9-25(10-13-27)34(41)37-22-33(39)40/h9-13,23-24,28-32,38H,6-8,14-22H2,1-5H3,(H,37,41)(H,39,40)/t24-,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=JJQGFFTXUXMGGE-HXLNJPJMSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427235 SCANS=738 50.01609 2568.075684 51.023998 2370.922363 51.073898 2343.142334 53.039452 4925.470703 54.262482 9942.265625 54.265251 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INCHI=InChI=1S/C36H54N2O3/c1-23(2)7-6-8-24(3)30-15-16-31-29-14-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)38-27-12-9-25(10-13-27)34(41)37-22-33(39)40/h9-13,23-24,28-32,38H,6-8,14-22H2,1-5H3,(H,37,41)(H,39,40)/t24-,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=JJQGFFTXUXMGGE-HXLNJPJMSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:3169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427236 SCANS=739 53.03944 4546.960449 53.640369 3111.830078 54.262402 7306.589355 54.265202 74393.742188 55.055099 42872.605469 57.06823 2868.153809 57.070728 39940.804688 62.601891 6678.5 65.03936 10488.365234 67.051598 5202.819336 67.054993 84931.546875 69.070633 98512.617188 71.083313 4090.058594 71.086304 38254.707031 74.024551 3789.723633 77.039238 6500.15625 78.277252 2608.207031 79.054832 71887.757812 81.07048 263674.3125 81.07457 2911.56665 81.075546 3199.300293 82.909782 2827.943604 83.081459 5870.430664 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5082.325684 200.106705 3597.299072 200.156265 4351.685547 201.163528 77105.265625 203.179321 70393.765625 205.194672 29228.199219 207.077774 6993.035645 207.210938 14638.143555 215.179123 88957.515625 217.194519 36294.03125 219.210526 40210.367188 221.094437 3279.681641 221.225616 6362.213379 229.194504 51552.050781 231.210266 11919.879883 233.09166 153451.21875 233.22583 54201.183594 234.094742 20655.240234 235.241821 6000.29834 241.195831 4057.925293 243.210236 78796.625 245.225861 14765.40625 247.241547 31514.480469 257.225616 48711.082031 259.241333 55596.480469 261.258209 15252.500977 271.241028 4054.524658 273.257233 31845.503906 275.137024 4188.718262 275.273773 4117.72168 285.257843 6883.336914 287.272217 41923.421875 299.271698 5053.152832 308.198792 3409.929443 313.289001 11845.568359 327.303833 10125.098633 362.246063 7648.700684 367.338043 7236.565918 369.350739 473612.0625 376.261505 7322.730469 441.882782 4464.246582 462.409821 36135.402344 488.239899 10679.421875 488.387665 1415914.625 488.533752 10360.740234 517.183533 3598.279053 527.459717 3819.577637 563.4198 133139.578125 586.090759 3469.768066 END IONS BEGIN IONS TITLE=CCMSLIB00017427237 PEPMASS=518.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=IJCWFXDOJFVIID-WLLUIFENSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427237 SCANS=740 53.039589 23322.167969 55.05508 436053.5 57.068169 22017.630859 57.07074 324275.875 57.59898 66581.695312 57.60215 517156.78125 60.045238 192634.421875 65.039307 24421.363281 67.055 830743.9375 67.189507 16694.255859 67.836761 17573.726562 69.070618 830025.5 70.029266 31299.445312 71.082558 38238.644531 71.086243 439670.59375 77.039124 26231.429688 79.054787 423155.75 81.070488 2965438.25 81.074158 53769.796875 82.074051 31874.083984 83.086113 1517406.75 83.091187 48811.34375 83.093452 28088.921875 85.101738 231631.171875 88.039833 1571121.875 88.047897 27188.773438 91.054703 157359.546875 92.548241 84910.820312 92.554771 114456.28125 93.070343 1028861.75 95.049377 23077.341797 95.085968 4486708.0 95.098679 28489.554688 96.089348 43899.011719 97.101593 1040453.9375 102.055321 177362.15625 105.070107 226450.640625 106.050163 1289513.875 107.085808 1585083.375 107.093536 23491.037109 109.101433 3534331.5 110.104683 23812.615234 111.117058 871826.9375 119.085693 208089.25 121.101288 2182589.0 122.096733 22737.082031 123.107674 53259.328125 123.116867 1804073.75 123.125977 51978.820312 125.132462 443546.5625 129.601944 26737.148438 130.049774 524640.875 131.033798 288988.8125 131.66832 20083.066406 133.100937 333244.9375 135.11673 2988010.0 137.121429 22481.8125 137.132339 920941.1875 139.147949 63895.273438 141.221298 25518.310547 144.681976 22207.458984 147.116638 590087.4375 148.051422 80875.726562 148.060242 3915851.5 148.120575 57987.984375 149.123383 78793.617188 149.13237 3485798.5 150.135757 35937.605469 151.147934 755429.1875 153.163162 22038.878906 161.132309 479454.1875 161.145264 31484.542969 162.135498 59832.882812 163.133545 42031.949219 163.147903 2197934.25 165.163696 471827.90625 175.147903 400470.6875 176.150864 27184.474609 177.151642 13435.945312 177.163528 926846.4375 177.179443 39874.976562 179.179214 351720.875 187.147583 27024.121094 189.163589 792527.875 191.179245 361553.1875 193.194977 443846.96875 203.159912 36146.132812 203.17923 1056672.875 205.194977 407811.34375 207.210556 407193.1875 217.194778 621555.6875 219.210571 285871.21875 221.225906 174889.328125 231.210403 315136.0625 233.226181 132119.6875 235.24147 96834.671875 245.225967 380736.46875 247.241531 178387.75 249.257523 25359.318359 257.226318 39670.386719 259.242004 202556.765625 261.257507 439602.75 273.257202 62828.035156 275.272919 341191.03125 287.273041 57603.714844 289.288605 205071.71875 301.288177 67996.21875 315.303467 93486.757812 329.318695 64552.917969 369.351166 23795.150391 370.352966 56081.769531 371.366119 2409309.5 458.397766 173196.28125 488.829437 25580.310547 518.419006 9941941.0 518.578064 76856.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017427238 PEPMASS=518.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=IJCWFXDOJFVIID-WLLUIFENSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427238 SCANS=741 55.05267 37550.492188 55.055099 414919.9375 57.06818 26854.677734 57.070759 303359.71875 57.598969 61693.226562 57.60215 497176.71875 60.042431 31973.201172 60.0452 382338.4375 65.555389 19346.867188 67.051598 44368.222656 67.055023 860349.375 69.070641 782903.5625 70.029472 65803.632812 71.086243 375126.1875 76.751587 22189.001953 77.039284 24127.736328 79.054893 462489.9375 81.070511 3098605.5 81.074448 46048.183594 81.075546 61309.050781 83.086121 1394928.375 83.093468 24690.257812 84.044922 70551.65625 85.101784 221808.625 88.039841 2448932.5 91.054581 149730.4375 92.414337 25292.283203 92.547653 41439.40625 92.554024 173609.90625 93.064438 54870.457031 93.070381 1065053.75 93.07505 15371.413086 95.049767 35327.816406 95.073273 29765.945312 95.085983 4607094.0 97.101624 944630.1875 97.107986 43236.640625 97.124893 21826.128906 102.055321 263509.25 105.070023 195981.28125 106.050194 2154455.5 107.085823 1653302.375 109.101463 3289485.5 111.11705 873998.8125 119.085617 161051.25 121.092453 59872.929688 121.101311 1942046.0 123.107567 49204.269531 123.116867 1789446.0 123.126198 33571.09375 125.132538 365884.71875 127.14843 27921.669922 129.602509 22756.582031 130.049866 853227.9375 131.033981 393218.0625 131.992935 21727.5625 133.101028 304472.5625 135.11676 2781296.0 135.127533 51506.324219 137.132401 850407.0625 139.14801 74519.632812 147.11673 566795.3125 148.060272 5702780.5 149.123535 62614.898438 149.132385 3214210.5 151.147949 608763.0 161.132385 394375.53125 163.133606 42013.363281 163.147919 2036305.125 165.163406 446801.46875 175.147903 346287.5 177.151443 15371.223633 177.163635 851810.125 179.17923 390827.0625 189.163528 710727.0 191.179077 411367.8125 193.195038 420077.5 203.160187 40995.207031 203.179291 987031.5 205.194672 364744.75 207.210724 385374.3125 217.194916 631911.1875 219.21051 264995.375 221.226044 144959.640625 231.210632 279895.3125 233.225861 104837.210938 235.241592 99941.101562 243.207733 24709.765625 245.22583 372456.21875 247.240891 241119.859375 249.257477 60156.84375 257.225891 31200.410156 259.241577 214527.34375 261.25708 534870.4375 273.256775 50455.945312 275.273102 295829.625 287.272827 81365.492188 289.288727 168295.28125 301.288147 35213.0 315.302612 52980.304688 329.321472 29870.714844 348.346252 24860.818359 371.366364 2374533.75 458.397217 141910.65625 518.419373 9435026.0 518.578308 64913.503906 END IONS BEGIN IONS TITLE=CCMSLIB00017427239 PEPMASS=540.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H55NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h20-21,23-29,33H,7-19H2,1-6H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=IJCWFXDOJFVIID-WLLUIFENSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427239 SCANS=742 50.85836 1662.326172 53.375462 2790.82666 58.043369 9634.533203 60.044491 16172.151367 69.07045 1818.509766 71.085907 1969.129883 79.070892 1663.541626 81.070412 4944.126465 83.010696 11726.107422 83.085953 5706.669434 89.060463 2372.952393 92.551498 18614.078125 93.070587 2612.654541 95.086037 9990.803711 109.101173 6716.587402 121.101196 4313.572266 121.204987 2076.895752 123.117012 4152.319824 135.116531 4733.549805 146.978638 1854.112061 149.132538 6214.589355 152.031631 43635.28125 153.015427 2095.612793 163.147675 2407.466309 170.04245 6028.943848 223.056 2040.917114 371.364594 2849.935547 408.746796 2729.394531 414.409149 3846.282227 442.518982 2147.385742 454.40033 6276.714355 480.380157 53202.445312 492.380402 2761.740234 522.390686 180442.15625 522.471741 5145.657227 537.510193 2455.294189 540.400696 311415.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017427240 PEPMASS=506.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-14,25-27,29-34,37H,10-12,15-24H2,1-6H3/t26-,27?,29?,30?,31+,32-,33+,34+,35+,36-/m1/s1 INCHIAUX=DQCXAWFKPXAOOI-YWVHHPHVSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427240 SCANS=743 53.039379 2652.415527 54.56649 2037.370972 55.055031 22553.347656 56.269939 2855.568359 56.27142 12526.140625 56.274502 100553.648438 57.070789 20987.253906 65.197952 2002.142944 65.687157 2103.394531 67.051567 2737.633789 67.054962 46419.898438 69.070633 37484.671875 69.646767 1941.574219 70.222702 2236.892822 71.086243 21842.191406 75.997177 2124.201416 79.05481 31913.154297 81.070473 176921.640625 81.074249 2026.233643 81.077637 3644.5896 83.086082 75044.296875 85.101624 18922.205078 91.05442 13040.004883 92.547333 4562.766113 92.553726 19655.189453 93.07032 49327.09375 95.049438 3704.406494 95.085953 205547.09375 95.092247 3642.458496 96.011131 2162.034668 97.101562 55389.507812 103.054581 8360.771484 105.07016 605287.9375 107.08577 79709.84375 107.541069 2258.108643 108.813843 2076.952393 109.10141 153071.046875 109.109108 4656.890625 109.94091 2182.872803 111.117157 27084.773438 119.085732 14828.938477 120.080887 33026.472656 121.092506 2772.414551 121.10125 94158.125 122.096481 304476.15625 123.116882 88127.648438 123.12616 3190.206055 125.132538 10564.576172 126.615143 5404.97168 133.100861 16814.453125 135.106247 3765.170898 135.116699 111901.0 137.132401 34063.054688 138.091278 3784.22876 146.096512 2539.130371 147.116699 32281.882812 149.120026 4275.934082 149.122375 2478.593994 149.132294 125241.28125 149.144363 2698.295898 151.148087 22273.490234 151.368851 2299.369385 159.116989 3711.798584 161.132172 23731.978516 163.136841 1833.238525 163.147858 80045.851562 165.164307 12398.529297 175.148224 20380.625 176.32196 2148.585938 177.163437 33094.347656 179.179398 8578.515625 181.772171 2569.626221 187.14772 2412.06543 189.163849 28640.699219 191.178467 14102.316406 193.195435 7119.32959 201.165085 3122.198486 203.179153 34074.535156 205.194977 10125.137695 207.210693 8945.06543 215.180466 2710.941162 217.194611 21416.447266 219.210434 6250.265137 221.225922 7079.34375 231.210464 7447.317871 233.224991 3559.405029 245.22644 6128.79248 247.241837 3296.523438 259.241821 6908.277832 261.257446 4987.585938 275.273376 10605.392578 287.273346 4152.047363 289.289459 6462.849609 301.287903 4273.622559 369.351318 19041.445312 385.38266 30334.810547 506.27066 4857.617676 506.315308 13880.224609 506.347015 8881.480469 506.471039 1898008.375 506.624908 12636.726562 END IONS BEGIN IONS TITLE=CCMSLIB00017427241 PEPMASS=589.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=BVAQSXRRRCCHOB-QZMPXTQASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427241 SCANS=744 51.01556 29605.71875 53.039371 21300.603516 55.053101 23986.132812 55.055099 250043.3125 56.306728 27883.0625 56.765049 18297.228516 57.070721 256691.78125 61.592812 25899.296875 65.488869 77566.09375 65.492699 695158.5625 67.023323 22136.128906 67.051613 39888.0 67.054962 681823.5 68.050072 73897.796875 69.070641 598875.1875 70.065773 28265.166016 71.082649 22515.066406 71.086311 296720.78125 74.024277 49943.207031 77.03952 55667.421875 79.050728 40968.457031 79.054893 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ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=BVAQSXRRRCCHOB-QZMPXTQASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:3191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427242 SCANS=745 51.024151 1467.683716 57.31641 1627.953979 60.11665 1826.744995 60.171539 1693.269409 69.070427 3412.393066 81.070412 4087.107422 83.086151 4578.040527 92.55027 7103.571777 93.070213 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INCHI=InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=UWFWVRYBGSAXCF-ZFXOTWEQSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427245 SCANS=748 50.244629 1691.196533 52.489922 29829.666016 52.491791 2770.3479 55.054611 5805.182129 55.056831 1953.218872 55.490711 1556.556885 56.049728 30113.972656 57.070221 5957.606445 63.376209 6705.318359 67.054329 10507.352539 69.069923 9514.592773 71.085571 6629.286621 79.054314 6206.0625 81.07045 44741.40625 83.086052 24721.623047 84.04435 6390.82666 85.101357 3182.548584 88.038971 6192.169434 89.059937 4295.856445 92.5513 15260.112305 93.070236 15798.581055 95.085953 70763.140625 97.101517 15880.060547 102.055267 274793.03125 102.061577 9665.773438 102.064789 7654.903809 105.069504 3468.386475 107.085808 31176.5 108.552483 2121.987549 109.101463 53939.046875 111.116371 9162.884766 112.493767 1901.87915 118.100159 2117.115723 119.08551 2760.5271 121.101219 30274.931641 123.116898 25758.5625 125.131668 5857.429199 133.100464 4756.822266 135.108109 2419.359619 135.116592 33515.980469 137.1315 8720.365234 147.115845 8814.429688 149.12178 3705.608154 149.13237 43998.089844 151.147263 8359.013672 161.131226 8607.844727 163.135788 2195.820557 163.147812 26054.644531 165.162689 7593.830566 175.146942 9533.453125 177.162811 10092.28418 179.178452 5124.404785 186.015167 6578.074707 189.163101 8639.658203 191.179443 2728.012695 193.195099 3055.948975 200.014221 4327.801758 200.031555 67308.421875 200.049973 3475.731201 201.034546 2417.656494 203.178772 13187.90918 204.118454 2116.399414 205.194748 3400.252686 207.209915 4500.020996 217.193924 7894.866699 219.210861 2927.041748 231.210663 5042.51123 245.226135 3376.601807 247.241318 3456.539551 261.256317 5647.697266 275.271942 3239.721191 371.36554 25584.654297 472.413727 508115.375 487.684723 2424.760254 508.03186 2969.728027 570.390381 122647.414062 END IONS BEGIN IONS TITLE=CCMSLIB00017427246 PEPMASS=570.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=UWFWVRYBGSAXCF-ZFXOTWEQSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427246 SCANS=749 51.46455 1538.053711 52.487679 4614.556152 52.490391 35291.449219 53.491779 1623.807617 55.055012 10025.674805 55.492611 1830.025391 56.04768 3263.886475 56.050308 54237.167969 57.070629 7727.717285 63.376751 10897.178711 67.055008 18353.337891 67.688728 2030.197021 69.070633 18908.607422 71.086288 10648.418945 74.060806 3050.5979 76.940933 1935.931152 79.054939 10971.258789 81.070503 72194.296875 83.081528 2964.747314 83.086128 39165.3125 84.04496 10069.709961 85.101677 5179.008789 88.318283 2296.203369 91.05497 4781.706055 92.55069 13583.851562 93.070351 25417.119141 95.079803 4373.033203 95.08596 102382.375 96.568398 2241.481689 97.101532 22066.146484 102.055313 500422.1875 103.058372 3086.687256 105.070137 4858.527344 107.085922 39344.359375 107.566406 2040.833008 109.101433 84372.890625 109.10907 3446.629639 110.784126 2266.401855 111.117142 14224.275391 117.931412 2039.931274 119.085602 4076.892822 121.101227 44726.722656 121.109444 3446.945557 123.116943 37489.0625 125.132263 7546.494141 133.101395 7994.14209 135.106598 3436.064453 135.116714 59251.78125 137.132339 19724.148438 147.116745 15545.345703 149.121307 4459.711914 149.132446 67746.484375 151.147919 11819.526367 161.132828 11922.956055 163.147827 41863.734375 165.16333 5195.163086 174.562469 2922.126953 175.148529 10678.646484 177.163467 20434.878906 179.179962 7460.740723 189.163651 15870.5 191.179199 7401.65332 193.195145 8647.77832 200.03157 128972.5625 200.050308 4833.85498 202.0354 2216.653809 203.179428 21633.662109 205.195068 5589.163086 207.210983 8323.088867 217.19455 8075.600586 219.210342 5349.558594 224.500885 2572.621094 231.210602 4348.458984 245.2267 6760.643066 247.243713 3195.445312 259.241547 3771.903564 261.257233 4626.925781 275.273285 3092.551514 289.289246 3233.56958 315.305145 3058.235596 329.319977 2706.224609 354.001862 2384.653564 371.365356 38429.054688 426.407593 3944.585205 472.413879 665767.6875 472.55246 3683.551514 529.421326 11630.211914 570.390625 195077.71875 570.534668 5179.009766 END IONS BEGIN IONS TITLE=CCMSLIB00017427247 PEPMASS=570.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=UWFWVRYBGSAXCF-ZFXOTWEQSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427247 SCANS=750 51.10878 2103.257812 52.487709 7932.407227 52.490421 64837.5 52.629639 1745.623779 55.05505 14957.907227 55.131981 2181.107422 56.04768 4283.07666 56.050331 82094.9375 57.034241 2439.011719 57.070782 16090.922852 63.162971 2085.053955 63.376781 15599.984375 65.062317 2373.208496 67.05497 38378.707031 67.891434 2168.646973 69.07061 37203.542969 71.086273 22011.345703 74.060699 4225.405762 79.054848 21046.183594 81.07048 123373.171875 81.07415 2266.803711 83.081444 4660.117188 83.086143 63884.976562 84.044998 24652.982422 85.101784 11190.69043 88.039673 3140.099121 91.054703 4677.947266 92.553032 16003.761719 93.070351 51196.890625 95.085953 186168.25 97.101601 45259.636719 97.856773 2328.248535 102.041382 3760.437744 102.055313 843060.25 105.070221 10232.163086 105.768944 2415.274414 107.085823 74851.59375 109.095787 2939.664062 109.101433 143281.75 109.108978 5170.925293 109.380173 2261.736572 111.117073 29852.876953 118.101059 3529.518555 119.085777 7917.354492 121.101303 88152.117188 123.10775 3047.739502 123.116867 70627.664062 125.132782 14462.045898 133.085861 3078.368652 133.100937 14536.904297 135.106201 4569.552734 135.116699 116240.78125 137.132187 35095.839844 147.116592 24808.0625 149.12323 2132.239014 149.132385 131720.03125 149.144592 3420.717529 151.148376 18291.916016 154.026733 5319.220703 161.132202 19175.484375 163.136032 2188.526367 163.147903 82824.703125 165.16394 12452.741211 175.148102 17817.244141 177.163498 32163.193359 179.17923 9890.501953 189.163239 28388.595703 191.179413 9861.755859 193.194382 14708.879883 200.004272 4193.27002 200.031631 206694.609375 203.179382 37702.222656 205.195038 12616.236328 207.210739 13227.400391 217.194733 23890.576172 219.210602 12220.662109 221.226944 3274.631836 231.211456 6491.436523 233.2258 5106.020996 235.243378 2770.13501 245.226639 9091.72168 247.24176 6535.657227 259.241486 7458.145508 261.256317 16541.410156 275.273407 11754.769531 289.287994 6495.720703 315.305054 3178.920898 371.365906 55076.589844 426.409454 8087.703613 472.274933 8255.303711 472.306763 6543.389648 472.41391 1282503.125 472.553101 6766.373047 478.493805 2999.174072 570.390625 312853.90625 590.801636 3831.238037 END IONS BEGIN IONS TITLE=CCMSLIB00017427248 PEPMASS=570.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphothreonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H56NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h19-28,32H,7-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,22?,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=UWFWVRYBGSAXCF-ZFXOTWEQSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:3493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427248 SCANS=751 52.49041 6433.735352 53.872711 1783.464233 54.660042 1602.177124 55.054989 1975.083984 56.05011 8321.816406 64.368217 1506.142456 67.054962 3301.039551 69.070549 1967.280396 71.086113 2019.236084 75.708611 1707.491211 79.054688 1925.31604 81.070427 11824.022461 83.08593 5691.277832 87.211739 1894.640625 90.977043 4225.88916 92.553139 9106.152344 93.070473 3743.119629 95.085861 13609.354492 102.048447 3149.055908 102.055283 70609.765625 107.085663 7301.849609 109.101219 15239.134766 111.117249 3621.35376 121.101448 6019.554199 121.980209 1779.849854 123.116859 5310.426758 125.230522 1856.859253 135.116623 9938.201172 149.132721 10899.126953 152.366379 1862.701538 163.148026 4814.878418 170.6203 2030.616821 177.164474 2414.589355 179.294693 2425.791748 184.783401 2393.054932 189.162964 2681.79834 192.462799 2024.171509 200.031281 16371.571289 203.179321 3986.033936 267.105835 2589.393311 276.490997 1877.012329 321.217926 2228.651611 371.36142 4423.098633 472.413788 137862.484375 570.388855 32938.691406 END IONS BEGIN IONS TITLE=CCMSLIB00017427249 PEPMASS=556.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1 INCHIAUX=ATQGDQGAJXZENM-QSWVEEOJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427249 SCANS=752 50.933109 13876.359375 55.055012 7249.522461 57.07066 5674.922363 57.890919 1814.452026 61.816422 3979.292236 61.819469 9139.941406 63.26413 1778.043945 67.055038 16360.879883 69.07058 14078.901367 70.029449 4889.541504 71.086113 7458.219727 79.054863 8070.711914 81.07048 59060.285156 83.08606 29976.722656 85.10173 4323.187012 88.039833 325053.6875 91.055038 4323.807129 92.553139 21366.978516 93.070473 18282.171875 95.085983 85758.484375 97.101601 12774.921875 105.07019 5021.547852 107.085861 30763.751953 109.101479 59462.117188 109.109047 2560.312256 111.117203 13838.473633 114.334412 1935.85791 119.085663 5021.750977 121.10128 32975.9375 123.116852 29473.265625 125.132713 8582.516602 130.696579 1968.661865 133.101059 5008.160156 135.106476 2535.952393 135.116791 55206.554688 137.132401 13971.830078 140.010895 2815.288086 147.116882 9762.890625 149.132278 64323.207031 151.148148 9976.267578 160.375992 2325.039307 161.132507 9697.897461 163.147827 37399.863281 163.160431 3194.825684 165.164108 6189.115234 175.147568 10311.917969 177.1633 14499.714844 179.179077 3351.833984 185.998871 5164.62793 186.001968 3462.828125 186.015991 193466.984375 189.163422 15123.112305 191.179367 8389.28418 193.195175 6349.824707 203.179276 17418.722656 205.195145 5116.423828 207.210907 8896.139648 217.17601 1916.438599 217.19426 13118.490234 219.210022 3518.261963 231.210114 5356.197754 234.223602 1994.640137 245.225266 6949.307129 247.242188 3609.705078 259.242828 4518.6875 261.257294 8453.352539 289.287628 3567.020264 358.896027 2175.229248 371.36554 38099.191406 458.398132 275561.03125 463.047607 2651.312012 556.374878 195115.609375 END IONS BEGIN IONS TITLE=CCMSLIB00017427250 PEPMASS=556.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1 INCHIAUX=ATQGDQGAJXZENM-QSWVEEOJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427250 SCANS=753 50.930569 3671.844482 50.933102 30437.681641 51.85043 1943.4552 53.03944 3234.53418 55.055111 16884.939453 57.068581 1741.54126 57.070728 19071.109375 61.819462 26791.035156 67.051567 2786.954346 67.055008 37177.847656 69.067291 3961.279053 69.070633 46403.875 70.029404 10786.424805 71.086212 19248.013672 79.054893 20236.408203 81.070511 155226.75 81.074188 2064.563965 83.081497 4944.285156 83.086143 69466.179688 85.101753 9231.773438 88.039841 822373.8125 88.051048 3821.884033 89.042877 3034.969238 91.05455 6255.378906 92.547333 4423.662598 92.553757 11708.438477 93.070358 55547.839844 95.049316 2787.081543 95.077026 3612.231445 95.085983 207871.984375 97.101593 44316.445312 105.070312 9061.00293 107.085854 80530.09375 107.091423 2207.753418 107.142967 2379.987061 107.381348 2177.992188 109.09362 2569.254883 109.101463 159518.84375 109.10907 5502.918457 111.117012 35992.597656 119.085739 9428.458984 121.101318 106880.210938 123.116966 81810.234375 125.132393 18498.380859 133.101181 18723.746094 135.106216 4909.674805 135.116745 143011.34375 137.132339 37621.089844 140.010635 7645.388672 147.116547 28308.730469 149.123367 3403.530518 149.132401 160311.015625 149.144592 4381.915527 151.14798 24255.746094 161.132217 24716.652344 163.147858 93254.585938 165.163498 22129.839844 175.147995 16345.583984 177.163483 39460.472656 177.825912 2379.678955 179.179764 14530.689453 186.003159 9063.061523 186.016022 529400.75 188.021072 2770.728027 189.163803 32099.990234 191.179123 11457.958008 193.195389 15936.268555 203.179504 40172.433594 204.895264 2651.501221 205.195068 18069.732422 207.209991 15895.162109 217.194946 26623.439453 219.211349 12734.102539 221.226456 2565.189209 231.210526 11298.517578 233.22522 4707.018066 235.24086 4709.415527 245.225739 17565.242188 247.241943 7918.436035 249.258469 4514.926758 251.205368 2732.939697 259.241516 9462.438477 261.25769 19027.328125 273.259125 2912.356934 275.272797 15597.109375 287.270477 3978.834961 289.288422 9052.293945 301.292053 2647.762939 371.36618 98523.804688 399.91449 2680.118164 458.398376 607113.75 488.652344 3666.062988 556.375061 497806.0625 556.520081 17258.128906 END IONS BEGIN IONS TITLE=CCMSLIB00017427251 PEPMASS=556.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1 INCHIAUX=ATQGDQGAJXZENM-QSWVEEOJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427251 SCANS=754 50.930561 3893.91333 50.933102 27535.541016 52.82766 1894.266846 54.863689 2222.635254 55.05508 18698.84375 56.519661 2024.077881 57.070709 14095.462891 60.02116 1837.459229 61.816051 2588.910889 61.81945 22409.269531 64.901909 1845.111084 66.056763 2146.812744 67.051567 3322.517334 67.054939 33689.585938 69.070633 34541.421875 70.029411 10915.416992 71.086258 13200.695312 79.054787 15997.304688 81.065666 5370.751465 81.07048 120208.109375 81.074242 1643.408325 83.086121 64680.949219 83.090233 1660.200195 85.101669 10176.164062 88.028641 4301.181152 88.039833 709145.5625 88.050957 3489.383789 91.054863 6634.146973 92.551201 14802.478516 93.07032 45247.976562 95.085983 171877.0 97.101593 40934.765625 104.385292 2529.669189 105.070312 7761.842773 107.085747 65635.101562 109.101433 151487.140625 111.117027 29438.011719 119.085854 7445.564941 121.101303 89504.851562 121.107933 2093.747559 123.116951 77262.789062 123.126053 2934.622559 125.132713 13176.024414 133.101059 10698.229492 135.106216 5375.839844 135.116699 115343.976562 137.132339 39312.703125 139.14772 4746.270508 140.010132 6167.711426 147.11673 20400.908203 149.119995 4692.652344 149.12204 2581.735352 149.132294 135140.953125 149.144669 4373.265137 151.148193 21305.386719 161.132477 21530.259766 163.14801 84210.460938 164.427277 2125.363525 165.164062 15365.155273 175.147797 14200.342773 176.150421 2708.649902 177.163589 35455.925781 179.17952 10885.574219 185.980957 3349.83252 186.003052 7745.495117 186.015991 429198.1875 189.163574 27232.822266 191.179398 13387.827148 193.194962 14559.063477 196.871811 2215.481201 198.581192 2721.083252 203.179535 38995.171875 205.194763 13117.138672 207.211365 11405.005859 217.195236 24548.255859 219.210892 11989.310547 221.227539 4883.020508 231.209961 8518.625977 233.225891 4603.928223 234.046997 2352.65918 235.241699 6406.182617 245.225342 11804.604492 247.241745 6592.379395 250.542572 2650.384521 259.241821 4935.007812 261.257416 18881.921875 275.27298 14196.348633 289.288422 7886.53418 315.304626 4536.863281 329.318848 4202.140625 371.366333 70780.882812 458.398224 532057.3125 500.977142 2666.924316 519.309998 3049.299072 556.374878 417113.40625 END IONS BEGIN IONS TITLE=CCMSLIB00017427252 PEPMASS=556.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H54NO6P/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(31-27(28(32)33)18-37-38(34,35)36)13-15-29(21,4)26(23)14-16-30(24,25)5/h19-27,31H,6-18H2,1-5H3,(H,32,33)(H2,34,35,36)/t20-,21?,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1 INCHIAUX=ATQGDQGAJXZENM-QSWVEEOJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:3492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427252 SCANS=755 50.903641 1448.987305 50.932911 4518.291504 52.74884 1839.340942 55.05479 2832.846436 59.382339 1806.182251 59.824669 1593.639771 61.81916 3378.3396 67.054672 6023.500977 69.070671 3562.238037 69.574059 1724.700195 71.086319 2491.959473 79.054626 2184.716309 81.070534 16990.0625 83.085953 6538.31543 87.796921 1754.075317 88.03981 95305.820312 90.977074 2668.607666 92.553909 11904.735352 93.070198 7023.918457 95.085983 24300.408203 97.10157 4706.708496 101.132584 1861.720947 107.085854 9673.588867 109.101433 17009.699219 111.116867 4908.991699 119.084419 1895.95874 121.101509 11126.393555 123.116837 7908.965332 123.133347 1797.954346 124.735687 1930.19519 135.116806 13701.047852 136.120895 2150.030762 137.132217 3623.67334 143.359344 1851.408081 147.116959 3593.391357 149.132462 19953.082031 151.148285 4271.34668 161.132782 2509.080566 163.147781 11717.135742 165.163681 2368.000977 177.163986 4230.050293 186.01593 63151.558594 189.162949 3472.225342 191.177185 1857.857788 193.19577 2325.781982 201.290634 2167.213135 203.179474 4286.308594 207.209091 1879.055176 217.194046 2853.651123 261.257782 2709.722656 371.363831 12396.458984 390.042603 2490.506348 441.427856 2051.536865 458.397858 85350.070312 458.463959 3374.640625 556.374146 70534.578125 556.461243 2628.655273 END IONS BEGIN IONS TITLE=CCMSLIB00017427253 PEPMASS=538.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C36H59NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10,15,22,24-25,27-32,37-38H,7-9,11-14,16-21,23H2,1-6H3/t25-,27?,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=RRXYWDWVBOGRJV-KREQCGQOSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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119.056313 96722.273438 119.085823 436077.96875 121.092331 144340.875 121.101303 4305067.0 121.107986 58138.242188 121.110573 107834.664062 123.08049 214892.328125 123.116898 3455040.0 123.125931 89258.09375 125.104507 84149.632812 125.132233 362644.25 133.101273 699348.5625 134.611923 95813.765625 135.116714 5243246.0 136.051666 893681.0 137.059341 706110.875 137.132339 1259263.0 138.467438 82498.25 147.11673 1000852.6875 149.132355 5302334.0 149.144623 156322.671875 151.049896 465687.34375 151.054947 261114.03125 151.075211 59327500.0 151.095383 369349.21875 151.100388 396622.09375 151.107513 146670.5 151.147705 998541.3125 160.413925 85186.257812 161.132294 966482.25 163.133865 109771.9375 163.136841 67696.710938 163.147827 3445322.25 163.161804 124737.570312 165.0905 128092.757812 165.163834 654961.5625 166.086304 180526.8125 168.101685 5320254.0 175.147888 683243.5 177.163574 1201930.375 179.179596 469513.4375 189.163574 1043453.9375 191.164139 80555.007812 191.178986 454712.4375 192.092148 78454.835938 193.194809 594061.0625 203.179199 1452426.5 205.195206 473196.09375 207.21022 534367.125 217.194885 925680.1875 219.21077 300935.71875 221.225861 160884.5625 223.664413 98594.71875 231.210342 284943.4375 233.226822 128372.671875 245.226227 275822.4375 247.241547 245820.84375 259.241699 231161.859375 261.257324 443938.71875 272.814514 88386.515625 275.273315 441725.34375 288.119659 101017.15625 289.289307 193452.78125 301.288177 97535.828125 304.911743 84825.84375 347.773834 80670.09375 371.366577 1685754.375 388.392578 261112.15625 400.391479 170619.53125 538.289429 491196.5625 538.329956 322189.3125 538.460754 70667736.0 538.596863 367476.0 538.632568 431554.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427254 PEPMASS=591.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=JDWURNVAXILJOS-MXKOYQACSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427254 SCANS=757 51.015579 38986.285156 55.05508 241794.65625 56.324871 19844.09375 57.068539 17442.236328 57.070679 195649.921875 57.20649 16277.833008 63.332741 19599.634766 65.039337 24809.927734 65.712914 81019.953125 65.716743 609543.6875 67.051529 38190.292969 67.054977 578362.6875 69.07058 537870.5 71.086273 216135.109375 74.024246 131183.21875 79.05471 309686.34375 81.070488 2035127.25 81.074509 35818.140625 83.086113 1067807.625 83.091187 43717.273438 85.10173 108875.210938 91.05468 140610.296875 92.548042 52680.039062 92.554428 104981.609375 93.070312 759365.0625 95.085953 3067392.75 97.10154 594750.5625 102.263428 21964.888672 103.054588 77505.351562 105.070038 176696.046875 106.065483 65678.203125 107.078346 37630.695312 107.085808 1125659.125 109.101433 2240321.0 111.116982 420214.78125 115.054398 104522.5 117.05764 62652.871094 119.085701 139775.28125 120.080658 129466.539062 121.092262 52076.210938 121.101242 1235300.25 121.243439 23427.5625 123.116859 1103259.375 124.327408 21747.523438 125.132629 225960.296875 128.079529 22400.580078 130.065063 55887.339844 131.049118 63289.644531 132.08075 181656.5 132.264709 26002.335938 133.052353 113120.773438 133.064377 33846.183594 133.101028 222048.609375 134.052063 33049.902344 134.059921 1558846.875 134.070251 61198.867188 135.116699 1839014.75 135.127502 29559.888672 137.122513 45574.628906 137.132416 530559.3125 139.148117 32969.109375 142.065308 28836.808594 144.055405 23948.115234 146.059982 121531.1875 147.116684 333795.9375 148.075485 6303977.5 149.123474 44248.902344 149.132339 1975843.875 151.147903 387972.15625 158.059845 449216.28125 159.067429 187713.34375 160.039032 82311.070312 160.065308 26576.277344 160.07547 1403520.0 160.089005 51849.996094 161.132141 364644.125 162.044479 114332.585938 162.054703 6080792.5 163.137192 27074.605469 163.147858 1207752.0 163.16188 34497.554688 165.163589 234284.015625 175.08638 406120.875 175.147903 279489.03125 177.163574 528364.4375 179.179169 190086.171875 186.05455 569988.9375 189.163574 471103.25 191.179367 216169.6875 193.194977 226771.953125 201.163498 29811.216797 203.17926 589015.625 204.025894 99562.710938 204.034775 128019.570312 204.049911 178806.53125 204.065247 15460076.0 204.115891 35726.84375 205.194717 207274.203125 207.2099 251429.296875 217.194687 358963.40625 219.210129 166441.90625 221.074219 31133.970703 221.091675 2634675.5 221.225876 75079.03125 231.210251 157690.078125 233.225281 90402.078125 235.241608 50295.59375 243.211411 31232.503906 245.225906 207999.5 247.24176 97940.492188 249.754318 22263.15625 257.225922 39942.980469 259.242218 105078.84375 261.25708 271947.46875 273.257538 41858.550781 275.272461 199559.71875 287.273529 38793.335938 289.289276 88171.53125 301.287415 30168.636719 315.303741 58116.152344 329.319061 41089.839844 341.050323 30205.935547 369.35144 104897.523438 370.35675 27053.949219 371.366058 1326899.0 373.520294 24335.734375 388.393494 257966.703125 444.291962 34305.433594 444.382599 1924877.625 444.446106 42581.1875 545.446411 130285.195312 574.421692 157739.953125 591.255798 79143.453125 591.450684 11109792.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427255 PEPMASS=591.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=JDWURNVAXILJOS-MXKOYQACSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427255 SCANS=758 51.015591 13522.472656 53.039551 9570.625977 55.055099 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INCHI=InChI=1S/C35H55NO/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(36-23-33(37)26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-33,36-37H,9-11,15-23H2,1-5H3/t25-,28?,29+,30-,31+,32+,33?,34+,35-/m1/s1 INCHIAUX=KFHDPJLAEAMVSN-AWGVCMMESA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427256 SCANS=759 51.023869 143066.859375 51.190022 95748.757812 53.039459 340520.65625 55.054981 1056939.25 56.270321 275965.6875 57.07077 1373530.375 60.02124 120157.273438 63.743469 126281.28125 65.039253 259577.125 67.051498 217797.0 67.05497 3421417.75 69.070618 2772886.5 71.086189 1917950.0 77.039398 318655.71875 79.050201 217388.1875 79.054848 6117563.0 79.058479 91608.390625 81.060509 451885.625 81.07048 83785976.0 81.07415 1415437.5 81.07811 628908.625 81.080322 560192.25 83.086098 3729030.25 85.101707 1393768.375 91.049187 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INCHI=InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1 INCHIAUX=LNTSNNVXZOIBMC-CAUYNZGASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427257 SCANS=760 53.039268 2163.281006 55.055119 24339.525391 57.07077 19587.130859 60.268051 1696.091797 61.378731 3438.118652 61.382111 43234.152344 62.761379 2169.603516 66.269386 2083.92749 66.43277 2182.769775 67.05162 3938.876465 67.055 55726.773438 67.55584 2030.755859 68.408867 2053.44873 69.070648 47771.261719 71.086327 21975.839844 72.169037 2365.731689 72.352158 2456.025391 74.821609 2038.045044 77.039337 2525.880615 79.054871 27016.759766 81.063316 3356.204102 81.065613 5459.149414 81.070503 179371.953125 82.074013 2840.999756 83.086113 94012.164062 85.101898 12196.020508 91.054764 20008.388672 92.549294 7749.883789 93.064507 4262.515625 93.070351 75719.757812 94.425163 2216.160889 95.049553 9652.144531 95.085983 263609.21875 95.09111 3831.447998 95.092323 5071.286133 97.101593 52678.820312 103.054482 5272.73584 105.070099 14054.755859 107.078377 3314.304688 107.085823 97582.757812 107.091888 1850.276733 109.101448 198976.0 109.10672 3571.300049 109.1091 5798.718262 111.11721 36224.113281 119.049278 47415.886719 119.085457 8190.68457 120.080902 61723.390625 121.084259 25463.736328 121.101257 115887.398438 121.10778 1993.93811 123.044128 80684.3125 123.116951 102671.492188 123.124336 1904.440918 123.126099 3625.542236 124.60643 2263.484131 125.132584 18267.320312 127.829773 2287.16748 133.101135 17369.568359 135.106125 4458.419922 135.116776 158115.734375 135.124695 2833.071289 136.075592 217074.0625 137.122604 4140.40625 137.13237 48993.265625 139.148193 2985.82959 147.044006 42753.617188 147.116791 29732.775391 149.132401 170582.171875 149.144775 4844.760742 151.075256 6149.455566 151.147827 28477.974609 161.132614 19838.695312 163.133896 3229.501465 163.147919 112783.90625 164.151962 2578.538086 165.054459 279682.125 165.163559 18246.179688 175.147842 20778.123047 177.163589 51063.824219 179.179245 17570.931641 182.080994 370832.46875 189.163528 35026.902344 191.179276 15868.494141 193.194717 19309.832031 203.179214 45897.414062 205.195328 16800.779297 207.210327 21207.042969 217.194656 28774.203125 219.21048 11978.05957 221.226242 7034.498047 222.583206 2403.799316 231.209976 16550.253906 233.226715 7845.495605 245.225891 13409.123047 247.241486 10392.34668 259.241425 10860.742188 261.257233 23814.068359 275.272919 10937.764648 289.289246 9405.887695 315.30545 3326.746582 329.320099 3042.019775 371.366577 100289.992188 400.400421 2826.992676 490.439758 3046.023193 491.443054 8382.487305 492.446655 59110.734375 506.434265 8807.30957 534.455444 2703.065186 552.439636 792929.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427258 PEPMASS=552.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1 INCHIAUX=LNTSNNVXZOIBMC-CAUYNZGASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427258 SCANS=761 53.039478 2787.416748 55.055099 28740.953125 57.070721 24777.867188 59.97485 2253.910889 61.378769 6503.641113 61.38213 59194.636719 63.08007 2364.96875 64.917877 2162.522949 65.021759 2354.369385 67.055031 60710.535156 69.067307 3623.916504 69.070633 55549.9375 71.086189 26208.007812 73.070862 2435.460205 74.09687 2674.397949 79.054863 34348.90625 81.070511 220483.125 81.074699 2158.640381 81.075653 3023.976807 83.086128 111577.695312 85.101669 15944.481445 91.054771 35305.464844 92.549637 13411.023438 93.070389 89776.921875 95.049622 18695.408203 95.086014 324713.34375 95.091164 4345.800781 97.09568 4724.884766 97.101593 74838.578125 105.070129 17262.072266 105.965424 2566.984619 107.078453 4479.895508 107.085831 121263.351562 107.091461 1605.442627 109.064499 2927.102051 109.101471 258558.84375 111.117119 49756.65625 118.06485 2545.667969 119.049332 115648.117188 119.08551 14703.087891 120.080887 3722.165771 121.064781 6507.035156 121.092484 4508.842285 121.101318 146285.765625 121.107887 2000.506958 123.035088 5957.162109 123.044167 179199.28125 123.051399 3340.187988 123.053436 4963.78125 123.116943 125705.703125 123.123703 2666.432373 125.132523 30183.769531 133.101166 23327.863281 135.116791 196887.96875 135.124619 3993.629883 136.075623 462863.78125 137.059219 3549.924805 137.132385 60293.054688 137.148499 2930.914062 138.107498 3886.793213 139.148346 5527.736816 147.044037 108259.554688 147.055771 5209.721191 147.116837 43525.226562 149.132385 231836.78125 151.147888 47549.945312 161.131897 29435.744141 163.133774 3064.165039 163.147995 146094.421875 163.162094 4639.465332 165.054489 571835.9375 165.163864 32434.222656 175.148209 24959.287109 176.69989 2274.637207 177.163574 59114.332031 179.179077 21130.431641 182.081039 723226.875 189.146271 3150.62085 189.163513 56638.765625 191.179092 24778.652344 193.194733 26229.105469 203.179199 68729.804688 205.195053 22859.869141 207.21048 28535.779297 217.195023 43870.574219 217.214279 3984.804688 219.210449 16360.046875 221.226486 4337.204102 231.210846 15446.297852 233.226425 9016.96582 235.242142 6150.885742 245.225983 23365.347656 247.241745 14925.047852 249.256897 3704.352295 257.226562 3170.638428 259.240997 13297.655273 261.257294 26969.71875 275.27298 24283.425781 287.272247 4580.651367 289.287933 11118.598633 301.287109 5335.047363 315.306396 6034.328125 329.319519 3090.712402 332.183258 3199.761719 371.366608 154984.484375 395.278015 3536.508545 534.387939 3761.583984 552.440186 1070210.0 569.423218 2643.197998 END IONS BEGIN IONS TITLE=CCMSLIB00017427259 PEPMASS=552.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10-11,15,20,23-24,27-31,34,38-40H,7-9,12-14,16-19,21-22H2,1-6H3/t24-,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1 INCHIAUX=LNTSNNVXZOIBMC-CAUYNZGASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427259 SCANS=762 53.03968 4402.657715 55.053082 4020.630615 55.055099 42057.875 57.070759 47822.242188 61.38213 21395.832031 65.039421 8135.562012 67.051613 5320.544922 67.054977 105215.851562 69.070633 107184.421875 71.08622 51432.582031 77.039543 6097.455566 79.054893 65671.960938 81.070488 327672.25 81.074562 4253.083984 83.081459 7254.072266 83.08609 121605.109375 85.101822 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19789.505859 269.226288 11509.47168 271.241882 31402.435547 273.224091 10012.023438 273.257111 38770.316406 275.272644 6296.782715 283.242004 13694.050781 285.257782 20028.09375 287.272125 23202.234375 297.256195 16144.601562 299.272614 17794.630859 301.287384 25987.867188 303.268005 9205.59082 311.27301 18554.994141 313.288666 121902.210938 325.289581 11806.482422 327.303619 31469.619141 341.318665 9566.183594 367.335266 1102377.5 385.345703 263456.65625 414.371704 7153.427734 534.437683 5361.242188 552.439941 403133.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017427260 PEPMASS=515.492 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetylcadaverine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C34H62N2O/c1-24(2)11-10-12-25(3)30-15-16-31-29-14-13-27-23-28(36-22-9-7-8-21-35-26(4)37)17-19-33(27,5)32(29)18-20-34(30,31)6/h24-25,27-32,36H,7-23H2,1-6H3,(H,35,37)/t25-,27?,28?,29+,30-,31+,32+,33+,34-/m1/s1 INCHIAUX=LDGXXWPMJHIREM-NGMVRAFPSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427260 SCANS=763 52.11372 162890.71875 55.055111 1955680.375 57.070759 1558390.25 57.270561 189892.0 57.272209 393364.5625 57.273769 2015303.0 57.27692 15126676.0 59.229599 139217.296875 60.04525 948223.9375 67.051559 256888.875 67.054993 4049558.5 69.06678 245619.796875 69.070618 5124039.0 70.70649 168055.96875 71.086197 931275.5625 72.04509 3956759.25 79.054848 1532213.625 81.06559 320055.6875 81.070488 10747862.0 81.074158 181507.578125 83.086113 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SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1 INCHIAUX=VQIBOGSYBDOARS-RCOFZZFFSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427261 SCANS=764 50.93306 95529.09375 53.039459 19504.257812 55.052681 20428.923828 55.05508 260177.921875 57.070709 181003.75 60.787521 12637.803711 65.039436 15137.359375 67.05497 518226.21875 67.058571 31110.378906 67.273804 31158.902344 68.890213 14292.09375 69.070633 477814.3125 70.029503 90624.460938 71.086197 210573.265625 73.938522 35953.910156 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30325.591797 205.194992 110126.554688 207.210663 131632.015625 217.096954 427218.5625 217.194748 232107.234375 218.080978 181796.96875 219.210587 91680.171875 221.225784 36893.722656 228.064926 159317.78125 231.210068 87156.617188 233.226059 46345.273438 235.1073 4000054.75 235.241501 30563.027344 236.110489 22954.259766 242.081207 19580.130859 245.071472 10953.970703 245.091537 559942.9375 245.226425 87034.867188 246.076508 30710.173828 247.241058 68523.84375 249.12291 36978.261719 259.241425 54595.332031 260.091248 1134155.875 261.257202 146737.765625 263.102295 509289.21875 273.256592 19655.730469 275.272339 93751.765625 277.086334 32142.164062 277.117767 1210351.875 277.148895 35409.660156 278.102264 82315.25 287.270813 23059.349609 289.28891 50984.480469 295.128235 3726321.75 295.196716 22329.730469 315.304657 38176.339844 329.320648 16765.728516 370.352295 34315.117188 371.365692 471611.25 414.407379 66596.40625 458.398102 1934534.75 605.466125 690342.75 665.487366 4852235.5 665.579773 62722.335938 665.715454 30709.136719 END IONS BEGIN IONS TITLE=CCMSLIB00017427262 PEPMASS=665.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1 INCHIAUX=VQIBOGSYBDOARS-RCOFZZFFSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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182.059921 161038.78125 189.101944 105385.59375 189.163483 106436.640625 190.085968 201737.3125 191.179077 47938.988281 193.195267 42836.753906 200.070419 1244195.5 203.081024 56321.652344 203.179016 139455.8125 205.09787 14121.151367 205.194885 47043.027344 207.210785 49344.511719 208.596649 10618.15918 217.076141 19768.583984 217.096909 346961.53125 217.194855 100243.492188 218.080887 157687.234375 219.210663 24090.835938 228.06514 117686.429688 231.211105 28628.246094 233.226028 23383.720703 235.058472 28548.435547 235.107361 3421441.25 237.12323 114944.234375 242.080185 26043.019531 245.091599 504826.4375 245.116974 23356.892578 245.226318 35863.050781 246.076248 21222.943359 247.241531 29207.234375 249.123032 21030.84375 259.241455 24391.291016 260.09137 1016671.875 261.256531 52587.269531 263.074219 20711.701172 263.102142 416644.5625 275.273254 40634.308594 277.086609 24354.539062 277.117859 1025820.4375 277.149139 24974.326172 278.102448 74926.289062 289.288757 24700.837891 295.102844 59241.917969 295.128296 3105547.0 295.197174 16064.072266 301.288849 13934.753906 315.304138 14817.118164 369.351227 35307.535156 371.366394 167674.984375 414.408539 34065.027344 458.331299 15590.114258 458.398315 1048066.1875 458.541962 11041.775391 605.465515 272914.3125 665.48761 3385347.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427263 PEPMASS=687.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C41H64N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-14,26-27,29-36,42H,10-12,15-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,29?,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1 INCHIAUX=VQIBOGSYBDOARS-RCOFZZFFSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427263 SCANS=766 76.385551 18993.964844 83.717613 2205.777832 89.781212 2632.86084 92.552658 25660.134766 100.738243 2389.888184 103.107552 2045.050171 104.175667 2714.855225 119.473991 2630.321289 120.191292 2126.508301 202.06366 2267.55957 202.067429 1958.495605 202.083542 175245.453125 212.069519 2727.299072 256.09375 47265.460938 258.073395 3566.787354 300.083679 91410.414062 317.11026 15944.483398 627.451782 18208.314453 669.453918 12321.233398 687.468994 335603.375 688.470398 4272.171875 719.932861 3205.734619 END IONS BEGIN IONS TITLE=CCMSLIB00017427264 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO2/c1-23(2)10-9-11-24(3)28-15-16-29-27-14-13-25-22-26(34-21-8-6-7-12-31(35)36)17-19-32(25,4)30(27)18-20-33(28,29)5/h13,23-24,26-30,34H,6-12,14-22H2,1-5H3,(H,35,36)/t24-,26?,27+,28-,29+,30+,32+,33-/m1/s1 INCHIAUX=LNNIOLBBZPQDIA-WTMXSKCQSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427264 SCANS=767 53.039459 9199.801758 55.055038 35681.335938 55.602139 10097.926758 55.605019 42233.410156 57.068161 4397.53418 57.070728 49422.726562 62.019791 3880.336426 64.673332 3783.372314 65.039268 5020.68457 66.099274 3886.256836 67.051521 9071.936523 67.054962 139787.359375 69.070633 151189.671875 71.082619 6069.986816 71.086243 79173.03125 77.039124 5945.116699 79.05014 10526.183594 79.054863 245774.640625 79.058456 4613.455078 81.060608 17232.994141 81.070488 2986646.0 81.078056 15726.692383 81.080467 23544.484375 81.091789 5134.038086 83.086113 138844.515625 85.101784 51922.917969 91.054642 105654.0 92.551048 32876.152344 93.070358 317048.09375 95.049683 32632.527344 95.08596 507968.46875 96.081383 35103.8125 97.065178 20213.697266 97.101547 132826.328125 105.045433 6503.600586 105.064461 3669.912842 105.070168 220270.453125 107.074959 5595.584961 107.078323 9445.180664 107.085793 327794.6875 109.09359 9692.922852 109.101418 420770.78125 111.117058 128192.28125 112.075813 9452.375 114.091553 275652.28125 115.075531 33777.726562 117.07029 17443.685547 119.085663 219214.984375 121.09227 8262.823242 121.101257 276574.90625 123.11689 210453.765625 124.112572 7080.753418 125.13253 63479.191406 130.086151 11139.063477 131.085312 39278.359375 132.094147 15452.711914 132.101822 896285.3125 133.092972 4006.669922 133.101074 254268.109375 133.111221 10768.007812 135.11673 367613.0 137.132202 90607.867188 139.148132 12314.973633 141.081467 4330.38623 144.101944 6318.016113 145.101013 97786.335938 145.111908 7306.09668 147.104416 9379.348633 147.107773 9241.728516 147.116638 569507.6875 149.122864 5707.841797 149.132339 318423.09375 149.144608 10465.301758 151.147827 61521.496094 152.106781 31558.884766 153.163391 6599.977539 159.116638 89542.359375 161.121246 9111.609375 161.132278 487503.84375 163.147812 130737.070312 165.163666 71696.617188 170.117264 119028.765625 173.13237 74947.210938 175.136169 4016.080322 175.147888 327706.8125 176.124466 4589.57666 177.163391 60028.554688 179.179291 73107.65625 181.195572 5644.940918 185.134094 4768.837402 187.147964 95192.742188 189.163544 221965.84375 191.179474 46929.640625 193.194901 75030.59375 201.163483 151589.15625 203.15976 7715.471191 203.179184 209931.609375 205.194778 67895.257812 207.210388 62407.90625 215.179123 205472.890625 217.194839 84590.15625 219.210205 77576.5625 221.226349 16923.666016 229.194611 151466.53125 231.209747 27591.873047 233.225784 112860.59375 235.24144 15937.948242 241.19487 17045.833984 243.190308 4088.082031 243.210312 265774.125 245.225693 31790.568359 247.241043 41744.125 255.209198 6337.229004 257.225708 121104.617188 259.241455 104340.34375 261.25708 37651.113281 271.241058 23141.509766 273.257263 98036.734375 275.273193 16025.011719 285.257416 35283.402344 287.272644 131159.515625 287.30481 6126.245605 289.288422 12759.364258 299.272369 28541.304688 301.288452 85610.125 303.304047 18969.291016 313.288239 39906.734375 369.350739 1361121.125 500.445282 837084.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427265 PEPMASS=554.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10,15,20,23-24,26-31,34,38-40H,7-9,11-14,16-19,21-22H2,1-6H3/t24-,26?,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1 INCHIAUX=WYHFGKXXTCHQNK-BYHNSHKXSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427265 SCANS=768 55.05513 11564.105469 57.070621 7911.727539 59.601768 5665.80127 59.604919 21582.464844 61.60265 8247.266602 61.606129 71797.03125 65.039429 2461.250488 67.055008 24602.197266 69.070686 24020.486328 69.144203 2585.679688 71.086128 9509.634766 79.054901 21977.378906 81.070488 80017.023438 83.08609 35649.816406 85.101753 3452.110352 91.054733 102995.21875 92.549843 6976.93457 92.555763 5146.275391 93.070381 50840.492188 95.049583 28409.072266 95.079712 4055.672852 95.086014 111889.195312 95.091293 2108.34082 95.092262 3396.224609 97.10157 24937.943359 105.070152 48046.664062 107.085861 61107.179688 109.101479 79200.046875 111.116913 10970.59668 117.069809 3173.584473 119.049263 117103.65625 119.085693 47596.425781 121.10125 42033.046875 123.080513 5825.319824 123.116943 30933.3125 125.13237 3015.674561 131.085434 9689.141602 133.101181 49550.320312 135.116776 88901.085938 136.051636 20952.326172 136.98851 2354.239502 137.059784 19441.511719 137.132553 11035.423828 142.685577 2778.494629 145.101318 20411.824219 147.11676 63860.300781 149.059845 3581.537354 149.132477 40405.734375 151.049881 9738.735352 151.055923 5093.72168 151.075256 1259049.5 151.100418 9205.826172 151.107681 3266.97998 151.148026 6940.885742 159.116837 22857.966797 161.132309 100722.992188 163.147903 23828.285156 165.163589 4098.236816 166.086166 22352.664062 167.088867 2817.016602 168.08699 3381.79126 168.1017 94352.484375 173.132721 15772.75 175.148087 32888.988281 177.163849 7779.614746 179.17981 3785.783447 180.101944 4960.755371 187.147568 16242.123047 189.163498 19693.541016 191.180176 4571.068848 193.195068 6518.342285 201.163391 20826.765625 203.179321 13542.507812 205.195541 5803.058105 206.097534 2867.063965 206.102203 2100.250732 206.117294 102957.25 207.210098 5539.561035 215.179337 24040.458984 217.194122 12605.923828 219.210327 5503.406738 223.946411 2811.77002 229.195099 9132.59668 233.226135 7233.462891 243.210953 12662.274414 247.241745 7227.935059 257.226013 9598.287109 259.241943 7030.75 261.25592 3837.518799 273.257538 4636.115234 287.271942 5526.689453 369.350739 37939.785156 386.377869 8270.916016 388.942444 3060.952148 398.377747 7337.04248 536.445312 389365.625 554.274414 8797.736328 554.455994 1298040.875 554.594055 5436.530762 554.633972 8127.409668 END IONS BEGIN IONS TITLE=CCMSLIB00017427266 PEPMASS=554.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CC(O)c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO3/c1-23(2)8-7-9-24(3)29-13-14-30-28-12-11-26-21-27(16-18-35(26,4)31(28)17-19-36(29,30)5)37(6)22-34(40)25-10-15-32(38)33(39)20-25/h10,15,20,23-24,26-31,34,38-40H,7-9,11-14,16-19,21-22H2,1-6H3/t24-,26?,27?,28+,29-,30+,31+,34?,35+,36-/m1/s1 INCHIAUX=WYHFGKXXTCHQNK-BYHNSHKXSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427266 SCANS=769 50.69001 2226.612061 52.38821 2158.512695 54.163342 2217.24585 55.055092 17783.857422 57.070702 16191.707031 58.579479 2231.833008 59.604729 2525.220215 61.60257 11636.78125 61.606091 92882.421875 62.621899 2242.713623 62.94883 2333.135986 65.039391 2812.404297 67.052063 2283.322754 67.054962 24564.738281 69.067291 3321.270264 69.070587 41317.074219 69.934731 2574.102051 71.086197 12381.12207 79.054832 22413.128906 81.070473 106190.445312 83.086113 46935.121094 85.101837 3665.149658 89.472954 2441.5625 91.05468 127900.734375 91.059647 2443.138428 92.550697 24327.369141 93.070374 67049.8125 95.049599 34354.398438 95.085983 150055.296875 95.0923 4679.5 95.26902 2742.125977 97.10157 31426.716797 102.055267 8470.319336 105.063293 3885.380371 105.070168 64817.210938 107.047989 2852.847412 107.085777 73510.085938 109.064667 2904.790771 109.10141 96507.953125 111.11705 19382.378906 117.070473 4505.962402 117.839142 2437.964844 119.049232 160483.28125 119.085678 69354.648438 121.101242 68009.101562 123.080429 7916.566406 123.116882 44206.5 125.131958 5658.036621 131.085556 16001.488281 133.100998 71509.203125 133.111008 3346.92334 135.116684 127049.59375 136.05162 24410.689453 137.059402 19561.369141 137.132523 17237.46875 138.61084 3741.380371 141.376022 2571.685547 145.101089 31031.894531 147.116653 97826.273438 149.132355 62301.777344 149.141022 1571.161133 151.050003 14769.624023 151.054779 10914.15918 151.075195 1971543.5 151.095291 11885.711914 151.100418 13488.40625 151.107452 4847.174316 151.147934 11669.603516 152.078476 5269.052734 159.116409 39301.644531 161.118759 5867.259766 161.132294 127574.765625 163.147842 31427.0625 165.163681 5609.470215 166.085892 7075.9375 168.101685 277540.90625 168.319611 2562.256592 172.00795 2712.217529 173.118866 4251.216309 173.131836 22125.939453 175.147934 49662.253906 177.163696 10441.345703 179.178482 4355.753906 180.101196 7986.842773 187.14769 23623.970703 189.163589 32275.537109 191.178207 5824.732422 193.195099 11467.478516 195.53447 2560.421631 199.146881 2897.382812 201.163361 33653.597656 203.179367 30212.765625 205.194717 11460.430664 206.117462 8709.169922 207.210251 6499.828613 215.17926 43356.945312 217.194763 20709.730469 219.210312 7268.907715 229.194626 20269.308594 231.210403 4090.999512 233.226105 10998.325195 243.210159 17720.652344 245.225479 5130.550293 247.24173 4835.78125 257.226044 16181.198242 259.241974 14670.663086 261.257385 5197.435059 273.257568 7229.019043 287.272614 10798.594727 313.288025 4502.787598 360.34848 3365.240234 369.350555 61479.296875 404.389008 7315.396484 416.388458 5159.248047 456.38266 6955.409668 536.445984 34017.511719 554.280151 9562.825195 554.455688 1695865.0 555.459167 3942.807373 END IONS BEGIN IONS TITLE=CCMSLIB00017427267 PEPMASS=597.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H60N4O3/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-19-26(13-16-35(25,4)31(28)14-17-36(29,30)5)38-18-15-33(41)40-32(34(42)43)20-27-21-37-22-39-27/h21-26,28-32,38H,6-20H2,1-5H3,(H,37,39)(H,40,41)(H,42,43)/t24-,25?,26?,28+,29-,30+,31+,32?,35+,36-/m1/s1 INCHIAUX=ZOMIVPWTYKCSJQ-ZSOIGSRUSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427267 SCANS=770 51.034161 2077.560059 51.157001 8327.555664 51.350891 1907.697632 53.475769 2143.684814 55.055019 7374.080566 57.07066 4738.678711 60.083519 2070.000488 64.244507 2065.164307 64.281662 2267.958252 66.381813 6313.762207 66.385803 45008.753906 67.055031 12751.298828 69.070473 10000.993164 70.065781 10317.5625 71.086151 6256.558105 78.065468 2228.939209 79.054771 8776.430664 81.070488 63991.722656 82.053574 2958.39624 82.073769 8325.296875 82.961441 2031.167969 83.060799 12989.195312 83.086067 15283.066406 85.101517 3057.438232 90.055267 19969.580078 91.054619 11221.120117 92.550346 10946.354492 93.045158 11210.023438 93.070251 17724.886719 95.060699 24960.939453 95.086037 59129.128906 97.101593 8878.711914 100.40921 3415.220703 104.049004 2470.198975 105.033798 4043.548584 105.070061 9791.353516 107.085968 23704.841797 109.076622 3628.767822 109.101433 45577.386719 110.071533 664595.125 111.074707 14696.72168 111.116837 6905.170898 112.087334 3498.419189 119.085617 8516.03125 121.101334 23724.419922 122.071274 35338.226562 123.116661 17960.558594 133.101105 12361.624023 134.071259 3364.416016 135.116623 42273.058594 136.087463 2887.109863 137.132217 9772.822266 138.066132 11943.632812 145.101028 2532.799561 146.071167 7347.557617 147.116837 12700.768555 149.132416 31409.59375 149.365326 3715.05835 151.148148 7173.598633 152.081711 204450.1875 152.607422 3353.698486 153.085342 2576.154785 154.774094 2521.608887 156.062759 4520.620117 156.066269 4304.504883 156.076614 378127.15625 157.07991 8006.116699 159.116806 3496.406006 161.13237 21876.470703 162.136108 4897.700195 163.148163 19817.121094 164.081528 91010.671875 164.095337 4116.962402 165.084457 3018.395996 173.132385 3614.45459 175.14827 9204.632812 177.163712 4997.810547 180.076462 94350.867188 181.080536 3725.499512 181.108261 42316.570312 187.147751 4105.147461 189.164017 8491.107422 191.178574 4598.586426 192.077042 17940.287109 193.195969 4333.316895 198.072205 3848.401611 198.087097 311085.03125 199.089859 6121.222168 201.162903 2877.17749 203.179535 7966.649902 208.111649 7216.810547 209.101929 11961.19043 210.087006 184698.265625 211.089844 11955.984375 217.194565 6199.920898 224.105423 3292.739746 227.113373 107859.007812 227.13588 5146.598633 228.117111 21626.949219 229.117966 7332.104492 245.226334 3524.093506 261.257996 5924.945801 339.912506 2775.658936 369.352295 9647.069336 371.365204 11411.263672 394.364929 2939.954346 398.381348 2937.332764 400.392548 62790.425781 403.020996 2998.694092 459.401672 5204.945312 460.317627 3730.018066 460.413605 188308.28125 485.080505 12490.621094 491.249146 5183.26123 497.352173 3226.485107 541.144409 10061.582031 597.472168 832900.0625 597.673096 6015.995605 END IONS BEGIN IONS TITLE=CCMSLIB00017427268 PEPMASS=597.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Carnosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCC(=O)NC(Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H60N4O3/c1-23(2)7-6-8-24(3)29-11-12-30-28-10-9-25-19-26(13-16-35(25,4)31(28)14-17-36(29,30)5)38-18-15-33(41)40-32(34(42)43)20-27-21-37-22-39-27/h21-26,28-32,38H,6-20H2,1-5H3,(H,37,39)(H,40,41)(H,42,43)/t24-,25?,26?,28+,29-,30+,31+,32?,35+,36-/m1/s1 INCHIAUX=ZOMIVPWTYKCSJQ-ZSOIGSRUSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427268 SCANS=771 51.147789 4461.151855 51.157021 46903.414062 55.018978 9641.404297 55.05505 27342.138672 56.05048 6767.469727 57.070751 27280.798828 57.971981 4745.643555 59.23518 4208.538574 64.928413 5891.346191 65.154877 4615.916504 66.251877 5247.614746 66.381912 29461.962891 66.385818 202189.90625 67.052078 5315.151855 67.055023 62486.460938 67.653419 4912.646973 69.070557 51568.871094 69.534477 4414.080566 70.065804 8331.202148 71.086418 30039.039062 72.044693 6819.51416 79.054878 41593.039062 81.045609 5550.881348 81.065697 8322.439453 81.070503 232668.015625 82.053482 10610.31543 83.060921 56947.699219 83.081383 10090.725586 83.08609 127574.1875 83.623299 5084.058594 85.057129 5222.380371 85.101517 13198.21582 90.055527 82696.429688 91.054703 12379.375 91.461678 5923.90918 92.548927 28516.972656 92.555359 16005.296875 93.045174 54568.464844 93.070374 85695.179688 95.060822 130739.234375 95.076843 6139.633789 95.07972 7456.703125 95.085953 318189.46875 97.101562 78435.804688 105.070221 23641.005859 107.07933 8504.665039 107.085854 107547.367188 109.10144 249439.75 110.03804 7044.391113 110.055801 18612.857422 110.071541 3579005.75 110.07737 58907.816406 110.083603 27087.882812 110.087242 26591.738281 111.055237 11059.634766 111.117088 43998.066406 112.087227 22194.673828 119.085876 14222.049805 121.101334 143262.3125 122.071373 131143.65625 123.116837 118861.03125 125.132263 23469.294922 133.101196 24040.199219 134.071213 30074.197266 135.106277 10528.314453 135.116669 200850.328125 136.087357 15854.067383 137.132599 55349.210938 138.065735 52979.726562 139.050064 11144.203125 146.071182 41214.175781 147.116699 42629.730469 148.086853 5747.196777 149.123123 6415.594238 149.13237 226100.875 149.365402 10465.679688 151.147583 30899.498047 152.08168 1296197.875 156.076614 1964021.625 161.131958 37329.171875 163.147812 123555.351562 164.070496 6163.674316 164.081635 345810.5625 165.163589 25490.689453 175.148178 25258.623047 177.163742 56235.742188 179.179108 20534.816406 180.076523 545498.1875 180.092896 12848.797852 181.108109 130309.21875 182.092819 12011.649414 189.164017 49866.5625 191.179138 18384.365234 192.076416 71308.0625 193.19548 18465.9375 198.072906 43052.601562 198.087082 2366908.5 198.124725 13969.397461 203.179199 62821.484375 205.19519 23823.318359 207.21106 20506.945312 209.103027 38743.75 210.087021 821722.9375 217.19519 36140.4375 219.210434 5850.441895 227.095673 4427.330566 227.113419 281515.59375 228.116074 14435.333008 231.210358 12383.447266 245.2258 17943.175781 247.240906 13489.195312 259.241608 7459.063965 261.257202 27410.599609 275.273041 25053.984375 289.288818 17112.017578 315.305267 7092.705078 371.366882 81867.234375 400.393158 205513.171875 460.41391 904791.8125 597.273743 22382.5 597.472534 3610703.75 597.628662 23926.789062 597.670166 26899.105469 END IONS BEGIN IONS TITLE=CCMSLIB00017427269 PEPMASS=532.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h21-29,34H,6-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=HZKNJXOVOYZZTH-CNRLCHSASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427269 SCANS=772 52.320389 1646.927612 54.814671 1720.859985 55.054939 6343.174316 56.105251 1869.122437 57.070641 5337.358887 59.165459 1902.549438 67.055008 14284.328125 69.070618 17862.53125 71.086113 7925.064941 71.76075 2126.531738 72.493431 1870.496094 73.690987 2059.0896 74.396744 2128.324219 74.856613 1879.180542 79.054848 17049.316406 81.07045 33168.632812 83.086067 11912.508789 85.10144 3311.813232 89.060066 4035.978271 91.054733 13363.455078 92.548378 9645.049805 92.554947 12284.025391 93.070282 28408.193359 94.077904 5554.671875 95.04966 5085.518066 95.08596 62793.25 97.065018 3591.692627 97.101433 12092.180664 105.070168 25078.3125 106.050201 2221.163818 107.049339 18332.15625 107.085808 31282.421875 108.057243 5830.208496 109.065071 2972.016113 109.101501 23181.839844 111.08065 4064.572266 111.116898 7672.980469 114.091553 38880.597656 115.075218 5310.44873 117.070107 10321.695312 118.078278 4700.089844 119.085678 20732.855469 121.064827 16059.826172 121.101334 28529.001953 122.072403 4377.376953 122.108566 2396.30249 123.080276 8953.802734 123.11705 9904.191406 125.13224 3741.39917 128.106995 2725.183838 129.069809 8673.77832 130.086105 2299.5625 131.085388 20204.023438 132.101852 163616.15625 133.06427 2737.454834 133.085968 4044.309082 133.101105 27172.650391 134.108276 2326.619873 135.080353 5199.673828 135.116821 34953.515625 136.088135 18835.867188 137.132507 6177.149414 139.075134 2633.888672 141.069916 5002.617676 142.077423 5009.244141 143.085281 27242.291016 144.093307 4213.098633 145.101028 24541.548828 145.133331 6083.495605 147.079971 7493.730957 147.116562 18872.320312 148.060837 4786.76416 148.096603 8467.229492 149.096008 5489.833008 149.132339 19540.152344 155.08606 3795.142578 156.092941 6952.32373 157.100739 23323.494141 158.108917 15947.329102 159.080032 6386.682617 159.116516 26503.398438 161.09581 21535.806641 161.132614 14599.671875 163.112015 2914.385742 163.147476 10908.907227 164.119492 2613.242676 169.100845 5821.249023 170.108231 3556.799072 171.11647 12703.035156 173.096649 3398.61084 173.13205 12325.563477 175.111832 10842.174805 175.147156 4563.081055 176.119415 2821.688232 177.127457 4382.859375 177.164047 5192.517578 179.179932 3940.476562 183.116089 10931.698242 185.132446 7717.473145 187.147308 6346.541504 189.127716 2177.776123 189.163757 6815.371582 191.17955 5070.229004 193.195312 2368.705322 197.132324 8252.355469 199.147949 9647.661133 201.163834 10258.547852 203.178192 3387.450439 206.203064 2369.720215 211.147568 15843.323242 213.162918 4998.595703 215.142471 6982.164062 215.17865 2764.611084 219.210922 3185.706543 225.16214 2615.059326 227.179611 4531.422363 229.158295 10797.523438 229.193649 2757.777588 239.178696 4898.692871 241.194092 2768.222656 243.174301 3947.928955 243.210068 2737.647461 245.22612 3947.695557 246.233582 3515.275635 247.241684 25856.255859 253.193634 10192.374023 259.241211 2895.511475 261.25766 3592.008789 271.204681 10382.207031 271.240234 2478.741455 281.223938 3343.631836 289.879517 2491.860352 297.257446 2204.023926 299.236603 3390.579346 313.288177 6130.020508 337.959137 2378.323975 341.318298 4384.902832 351.303772 12684.827148 355.298401 8435.123047 356.306458 52750.4375 356.347839 3051.540527 365.319977 4612.133301 366.327179 53533.785156 366.37326 3261.985352 367.333649 4345.370605 369.314484 185859.171875 369.351288 3443.23584 383.33136 6444.29541 384.286652 4105.188477 384.337769 139559.625 384.375427 2973.609863 514.47699 9298.161133 532.437927 3983.003174 532.496277 20955.214844 554.429749 2347.57959 END IONS BEGIN IONS TITLE=CCMSLIB00017427270 PEPMASS=532.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h21-29,34H,6-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,23?,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=HZKNJXOVOYZZTH-CNRLCHSASA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427270 SCANS=773 50.50312 1583.05835 54.754822 1941.061768 55.05497 9569.647461 57.070549 9167.49707 59.159389 10457.527344 60.04512 8011.384277 65.789787 1827.106567 67.054947 18830.951172 69.070557 15177.963867 71.086082 10001.022461 72.543854 1902.38916 73.01123 7208.421387 79.054787 8187.999023 81.070427 66479.3125 81.606033 1774.918213 83.086082 32557.689453 85.101646 9141.583984 88.039841 43377.199219 88.045319 2662.662598 91.054771 4585.861816 92.552391 9328.883789 93.070267 23802.292969 95.079781 4782.075195 95.08593 93705.414062 97.101509 26292.40625 102.055328 9648.314453 105.070358 2668.260254 106.050087 46200.066406 107.085709 31402.960938 109.101402 73177.867188 111.117126 17874.849609 119.085548 5539.206543 120.065788 2986.266846 121.10125 45993.082031 123.116859 40999.066406 125.132462 8609.253906 130.049927 13468.766602 131.033951 5460.367676 133.101242 6226.704102 135.116714 62985.859375 135.630386 2138.94751 137.132248 20624.023438 144.065155 6290.348145 145.031555 37715.003906 147.116318 10849.414062 148.051331 1563.328857 148.060196 108481.53125 149.120132 2287.866455 149.121994 1338.60022 149.132263 67535.21875 151.147873 13947.915039 161.132553 10502.736328 162.058228 15644.722656 162.075928 8966.710938 162.135651 3822.247803 163.147736 47397.59375 165.163666 10208.195312 172.788727 2665.505371 175.147949 7988.503418 177.163391 19484.478516 179.179489 5098.216797 181.335831 2327.325684 189.164093 18006.292969 191.178528 9691.626953 193.195343 4323.754395 203.179459 21244.916016 205.195602 8249.580078 207.211411 4363.536621 217.194778 15186.700195 219.210327 4696.930664 221.226807 4208.981934 231.210388 8747.178711 233.226883 3723.199707 237.569626 2283.674805 245.226761 8132.685547 247.243027 3618.652344 259.241882 2826.598633 261.257294 5565.140625 275.272766 4660.29834 288.182587 2246.789551 289.289032 4026.388428 345.045349 2466.912598 371.365784 13033.772461 385.381989 38808.425781 387.324677 2449.016357 458.398956 2317.784912 472.413269 3501.625488 532.433044 229573.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017427271 PEPMASS=508.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenylethanolamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCC(O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(36-23-33(37)26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-13,24-25,27-33,36-37H,9-11,14-23H2,1-5H3/t25-,27?,28?,29+,30-,31+,32+,33?,34+,35-/m1/s1 INCHIAUX=DZDLLBQQYKLCTH-AVHLLMFISA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427271 SCANS=774 54.490341 190512.4375 54.493271 1221917.75 55.055092 1448896.375 56.49136 574034.9375 56.494431 4282225.5 57.068069 115404.070312 57.070709 1136602.375 58.58242 101874.867188 66.763313 76320.492188 67.054962 2776027.75 69.066841 124302.601562 69.07061 2477706.75 71.086197 1283948.25 71.175018 89706.914062 77.03904 87764.015625 79.054832 1464196.125 81.070473 8189723.0 81.074219 134372.5625 83.086098 4897864.5 83.091217 150664.53125 85.101631 380453.96875 85.145798 92740.898438 91.054573 835146.875 92.548897 259696.671875 92.55526 229210.953125 93.070312 4107031.5 95.049637 363731.0 95.08596 12576594.0 97.101578 2684707.25 103.054573 3302759.75 105.070091 765404.75 107.078278 124255.617188 107.085793 4801881.5 109.10141 9255207.0 111.117119 1666930.25 118.065407 312882.0625 119.073143 123795.664062 119.085487 625406.6875 120.063042 370353.71875 120.066963 455311.5625 120.080879 71974368.0 120.099121 493794.34375 121.083763 98770.546875 121.101242 5579651.0 121.11039 176503.046875 123.107674 148834.515625 123.116882 4970737.5 123.125923 154614.671875 123.417061 78029.828125 123.958847 99282.304688 125.132599 573696.8125 127.110184 155492.9375 133.100952 740037.75 134.096085 229575.078125 135.106216 216589.125 135.116714 6552915.0 136.075653 95544.78125 137.132294 1713903.5 138.09111 2505606.75 138.101746 100650.367188 139.530533 81654.554688 147.116745 1479192.875 149.119781 132564.546875 149.132339 7347297.5 151.147873 1136917.25 153.790497 88610.789062 160.112595 94676.015625 161.132324 1548941.5 163.147903 4333846.5 165.163574 767001.5625 175.147949 838276.875 177.163513 1607178.25 179.179214 505012.90625 189.163559 1556487.0 191.179031 629185.0 193.195236 762097.875 203.179306 1865725.875 205.195496 576934.25 207.21048 710838.4375 217.194794 1122536.75 219.210663 395306.46875 221.225235 144587.328125 231.211151 316131.0625 233.226074 212030.40625 235.241837 120588.453125 245.226135 340186.09375 247.241501 297387.375 249.2565 143707.78125 259.24234 259110.40625 261.257019 775130.25 275.272278 401791.75 289.288544 248990.921875 329.321594 151622.4375 371.366547 2087790.625 490.439697 23819226.0 508.294128 473366.6875 508.450317 80440024.0 508.571106 351303.65625 508.607605 565364.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017427272 PEPMASS=502.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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109.101334 3889.559326 133.101746 2298.67334 135.116837 2339.638916 147.116684 4077.82373 151.072861 3225.475586 151.084167 46719.371094 156.462357 1928.868652 161.132019 2073.603027 163.147491 2463.64502 194.078491 4620.930176 200.850708 2275.405518 211.088028 3906.946045 211.105042 244933.421875 243.210526 2788.147949 494.446594 2052.386963 508.03653 2083.543213 519.429138 4550.208984 579.448486 114249.765625 END IONS BEGIN IONS TITLE=CCMSLIB00017427278 PEPMASS=554.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phosphoserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](COP(=O)(O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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205.19519 7953.950195 207.210953 6331.729004 215.179016 23405.753906 217.193909 11897.421875 219.211517 12780.978516 229.195282 14329.905273 231.210022 3521.914795 233.225845 18668.740234 243.210617 22884.160156 245.226166 5532.883789 247.242218 6787.458496 257.226074 15436.545898 259.24115 14625.545898 261.257355 5163.607422 273.257507 10134.657227 285.25827 3632.689453 287.271973 12349.079102 298.09845 2598.781982 299.27179 2679.664795 301.286469 3166.734375 313.287689 4637.633789 327.302826 3028.794922 369.350769 194576.09375 400.392792 2932.726562 456.318176 3411.156982 456.382538 73193.390625 456.433105 1536.282104 479.936035 2352.7771 481.473053 2413.17334 515.493225 6022.90918 536.445496 4738.928223 554.360352 61995.171875 554.452026 6470.244141 END IONS BEGIN IONS TITLE=CCMSLIB00017427279 PEPMASS=516.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl serine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C32H53NO4/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-29(30(35)36)19-37-22(4)34)14-16-31(23,5)28(25)15-17-32(26,27)6/h10,20-21,24-29,33H,7-9,11-19H2,1-6H3,(H,35,36)/t21-,24?,25+,26-,27+,28+,29+,31+,32-/m1/s1 INCHIAUX=JRMIMZRTDVDQTL-UHSHLBDKSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427279 SCANS=782 50.70903 7948.595215 53.03944 28311.376953 55.05508 106347.359375 57.068218 8437.417969 57.070759 118944.265625 57.375141 21165.185547 57.37817 173609.6875 60.045238 49267.425781 60.047829 11421.396484 65.039574 9235.265625 67.051567 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NAME=Citrulline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57N3O3/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(36-29(30(37)38)10-7-19-35-31(34)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29,36H,6-10,12-20H2,1-5H3,(H,37,38)(H3,34,35,39)/t22-,24?,25+,26-,27+,28+,29+,32+,33-/m1/s1 INCHIAUX=OVYYFKOWJAQUQK-ATWYKNOESA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427282 SCANS=785 51.941601 1512.736084 55.055069 3214.187988 55.827808 1720.190674 57.070591 4036.769287 58.599319 1837.124878 58.60207 5720.037109 60.490849 4201.085449 60.494049 10931.5625 66.333977 1612.734253 67.054993 6536.823242 69.070618 10757.208984 70.065842 27533.25 71.086113 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1762.517456 58.932301 3891.869873 58.93541 11002.225586 60.045059 9072.436523 61.720058 2160.526855 67.054947 14349.05957 69.070572 17670.71875 75.752922 1815.510132 79.054771 9277.37793 81.07048 47872.253906 83.086151 34798.847656 88.039833 60554.761719 91.054359 4298.643555 92.551041 21579.097656 93.070328 23709.552734 95.079781 3127.900391 95.08596 76894.34375 97.101624 32166.746094 102.055222 7657.311523 105.069962 8751.22168 106.050133 48643.339844 107.085854 33577.375 109.101448 67458.703125 111.117126 7939.192871 119.085617 9599.742188 121.10128 54700.648438 122.220779 1834.025024 123.116943 32511.496094 125.07988 2011.751099 125.132462 5303.431152 130.049866 23656.333984 131.033752 8662.834961 133.101181 10704.083984 135.116791 56401.394531 136.370087 2194.867432 137.132385 16695.210938 147.116806 20177.445312 148.047989 3627.463623 148.060242 136206.9375 148.072571 3162.123047 149.132294 49082.140625 151.148163 6227.427734 159.116257 3440.518066 161.132233 19243.751953 163.147903 37370.097656 175.147964 18642.574219 177.163452 17747.591797 189.163727 26520.619141 191.17955 8399.151367 201.164154 4070.359863 203.179565 24418.263672 205.195084 5562.578613 215.179321 8759.827148 217.195328 12429.328125 219.211578 6215.89502 229.19519 3639.933105 231.210526 4816.710938 233.226089 4495.743652 243.210831 5301.327148 247.241699 3382.946533 257.224976 12568.521484 259.241943 3084.474609 271.242004 2883.720215 273.257019 3468.095459 285.256744 10137.683594 299.272522 13790.255859 383.366852 31132.623047 530.419189 204232.359375 END IONS BEGIN IONS TITLE=CCMSLIB00017427284 PEPMASS=530.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h12,21-22,24-29,34H,6-11,13-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=XTLYBKBFHSFVTC-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427284 SCANS=787 51.662529 1448.91626 54.633289 1747.929321 55.055 2348.030273 57.070549 3727.696045 58.935322 3094.194092 67.054878 3164.78833 69.070618 24203.652344 75.524094 1863.878418 78.914146 1552.242432 81.070503 11556.860352 82.127151 1778.803101 82.920792 1802.669678 83.086037 13785.014648 87.146133 1802.30896 88.039833 11936.688477 92.550133 7258.230469 93.070107 5418.936035 95.085999 16709.886719 97.101448 3063.681885 98.551392 1854.265381 105.070129 5899.674316 106.050171 10958.211914 107.085838 10835.086914 109.101418 10554.580078 111.117043 2766.004883 119.085068 3615.393066 121.101173 7399.543945 123.116943 5218.67334 130.049576 3267.647461 133.101212 3653.339844 135.116837 12311.90332 137.132843 2354.139404 147.116516 12002.631836 148.060013 26253.451172 149.131927 10840.398438 161.132523 14164.430664 163.147873 6406.493164 165.163666 2067.005859 173.131927 1985.514404 175.147995 4514.004395 189.163651 4913.306641 203.178116 5087.634766 215.17926 5008.428711 215.756699 2126.178467 243.209671 2513.708252 257.226288 4517.184082 258.030518 2218.864502 273.256866 2591.526123 285.256104 3650.706787 287.273041 2193.782715 369.351776 5873.392578 383.367706 19413.583984 530.418274 51346.195312 END IONS BEGIN IONS TITLE=CCMSLIB00017427285 PEPMASS=530.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-Aminoadipic acid_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CCCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO4/c1-21(2)8-6-9-22(3)26-14-15-27-25-13-12-23-20-24(34-29(31(37)38)10-7-11-30(35)36)16-18-32(23,4)28(25)17-19-33(26,27)5/h12,21-22,24-29,34H,6-11,13-20H2,1-5H3,(H,35,36)(H,37,38)/t22-,24?,25+,26-,27+,28+,29?,32+,33-/m1/s1 INCHIAUX=XTLYBKBFHSFVTC-CFMQKZFLSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427285 SCANS=788 55.055061 19922.4375 57.070499 4455.743164 57.57719 1576.657959 58.935379 9736.322266 60.045139 2363.987793 67.054977 11317.543945 69.070587 20575.183594 76.515617 1891.859253 79.054672 7425.417969 79.122063 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SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54NO6P/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(32-28(29(33)34)21(4)38-39(35,36)37)14-16-30(22,5)27(24)15-17-31(25,26)6/h10,19-21,23-28,32H,7-9,11-18H2,1-6H3,(H,33,34)(H2,35,36,37)/t20-,21-,23?,24+,25-,26+,27+,28+,30+,31-/m1/s1 INCHIAUX=LOFRTPNYLPUXDD-CYRTWHDYSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427286 SCANS=789 50.692169 1710.071777 52.266411 20489.673828 52.49419 1866.914062 55.055111 10796.118164 56.050308 21031.384766 57.07061 7690.721191 63.152779 6496.4375 66.026443 2120.786133 67.054977 15485.599609 69.070641 28114.033203 70.029678 2156.493652 71.085968 7368.927734 71.133629 1890.816528 79.054848 18649.628906 81.065613 4448.631348 81.07048 104857.789062 81.07473 2093.560303 83.086113 23100.910156 84.044884 4367.000977 85.101967 2364.648682 88.03981 83358.445312 91.054741 14555.9375 92.549919 12390.128906 93.070358 41366.089844 93.50209 2287.502441 94.06572 4515.643066 95.049667 2583.850098 95.085983 71560.84375 97.101547 19635.060547 102.055313 233923.40625 102.060593 3139.611084 102.062714 1757.042603 105.070251 37258.410156 107.085808 50542.453125 109.101402 52767.867188 111.116989 15966.355469 117.070061 3087.153809 119.08567 38518.488281 121.101288 34833.234375 123.116867 22438.402344 125.13266 5843.132812 131.085327 6978.23291 133.101074 31446.751953 135.11673 83116.578125 135.12468 2041.993286 137.132385 11226.129883 138.052811 5370.064453 140.069733 3733.499023 142.64476 2247.59668 145.101013 15649.329102 147.116638 64329.304688 149.132401 44192.785156 149.142654 1316.622314 151.148102 9940.774414 153.0634 9456.995117 159.072342 2977.686279 159.116882 11033.663086 161.120895 2339.902832 161.132309 100271.703125 163.147797 21164.269531 165.164383 4067.199951 173.132477 9320.005859 175.148193 27305.15625 177.163467 10182.232422 179.180374 3800.954102 186.016068 55122.480469 187.148285 9143.086914 189.16362 21425.65625 192.47258 2594.192139 193.195526 6730.744141 198.083939 6678.262695 200.031586 103321.101562 200.050186 4992.090332 201.163605 14113.155273 203.179626 15255.483398 205.19545 7367.488281 207.210876 3598.184326 215.179535 16680.513672 217.195007 8149.556152 219.21051 7358.480957 229.19519 9355.789062 231.211105 3863.057129 233.2267 12472.805664 238.047256 3697.611328 243.209274 12651.771484 245.226379 2457.95166 247.240952 3310.460449 257.225983 11904.038086 259.242004 9175.259766 273.257416 8398.976562 285.25827 4826.625488 287.273041 9835.202148 299.27417 3019.333008 301.288055 3950.957031 313.288544 4487.643555 327.302582 2821.581543 369.350952 83544.46875 383.368561 5934.82666 470.398315 404152.0625 551.421631 2431.2146 568.373718 116772.3125 568.446533 30251.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017427287 PEPMASS=504.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-15,25-27,30-34,37H,10-12,16-24H2,1-6H3/t26-,27?,30?,31+,32-,33+,34+,35+,36-/m1/s1 INCHIAUX=SGGVMWHZMJQSER-YBVADTNSSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427287 SCANS=790 53.483829 1718.701782 54.181789 1696.749023 55.055119 18088.871094 56.047619 6790.08252 56.050591 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57743.371094 135.132797 2371.945557 136.11235 2678.489502 137.132004 16633.427734 139.147354 2276.895996 145.101028 7942.891602 147.116623 71405.773438 149.13237 55609.734375 151.148117 11251.683594 159.116821 10630.607422 160.111191 2312.723145 161.132172 57642.238281 161.145004 2751.866211 163.147842 30375.529297 164.121948 2342.44458 165.1633 10527.507812 167.478241 2099.744873 173.132248 12293.675781 175.147797 48887.753906 177.163147 12888.496094 179.179291 7266.612793 187.148453 10176.837891 189.163666 38245.78125 191.179657 7684.754883 193.195221 4389.289551 201.163208 14975.662109 203.17926 30792.105469 205.195602 5590.018555 207.210541 6397.645996 215.179123 26336.996094 217.194565 18262.261719 219.210938 9102.758789 221.225906 6242.634766 229.194229 19685.546875 231.209671 3422.990967 233.227219 6210.548828 243.210419 35299.199219 247.241959 11268.289062 257.225769 18574.044922 259.241852 4438.598145 261.258575 2839.799805 271.243561 4629.284668 273.257172 12204.306641 275.272827 4770.88916 285.257507 10128.264648 287.271545 12921.792969 299.271912 8200.170898 301.288391 13385.527344 313.288361 2770.547852 315.303009 11734.734375 327.302582 4696.6875 383.366333 151033.484375 396.813324 2340.999023 504.455444 783446.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017427288 PEPMASS=504.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Amphetamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57N/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(37-27(4)23-28-13-8-7-9-14-28)19-21-35(29,5)34(31)20-22-36(32,33)6/h7-9,13-15,25-27,30-34,37H,10-12,16-24H2,1-6H3/t26-,27?,30?,31+,32-,33+,34+,35+,36-/m1/s1 INCHIAUX=SGGVMWHZMJQSER-YBVADTNSSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427288 SCANS=791 50.37804 5385.51123 51.256031 6467.597168 51.568401 6298.753906 52.895538 5698.72998 53.039421 7959.334961 55.05238 6034.448242 55.055111 261795.671875 55.0578 3932.991211 56.046021 13077.71582 56.047489 51748.492188 56.050549 402794.625 57.070782 38157.070312 59.82045 6085.617188 61.597809 5545.957031 64.912811 5323.072266 65.039322 7728.187012 67.05159 9768.850586 67.05497 155396.359375 69.07061 281443.875 71.086143 16259.057617 77.039139 10508.711914 79.054802 115536.734375 81.070488 484989.53125 81.074387 8657.37793 82.073433 6107.56543 83.086113 545009.375 83.093407 9497.530273 85.101784 17237.009766 91.054581 59414.1875 92.55069 44799.269531 93.064484 10416.265625 93.070389 238346.390625 95.049507 19860.589844 95.085983 643765.0 95.0905 12972.810547 96.851013 6021.523438 97.10157 378675.21875 97.107933 16217.424805 103.054337 43435.949219 105.043617 7122.178223 105.070198 3024422.25 105.084587 17445.824219 107.085747 393873.53125 109.10144 572639.625 111.117142 95162.539062 119.085602 104914.640625 120.080788 40410.726562 121.09227 9471.777344 121.101311 510135.21875 121.110283 10904.771484 122.096512 1390380.75 123.11692 258578.0 125.13282 28457.722656 126.111389 15236.378906 131.085373 13932.821289 133.101181 136399.75 135.116714 423102.90625 135.127579 8390.414062 137.132492 95669.75 145.101456 24820.941406 147.107361 4414.430176 147.116653 192849.484375 149.123444 9230.246094 149.132385 469148.34375 149.144852 14368.075195 151.148071 46460.917969 159.116653 24281.740234 161.132263 168829.03125 161.145126 11042.189453 163.147949 329863.28125 163.162003 9950.375 165.1642 22463.367188 173.132172 11737.635742 175.147842 166033.375 177.163589 114420.101562 179.179672 8890.18457 187.14801 23620.599609 189.163635 151032.421875 191.178864 34971.832031 193.19455 10760.438477 201.163849 30828.798828 203.179321 144746.0625 205.195465 32841.136719 215.179199 51267.335938 217.195099 82850.367188 219.209915 48881.316406 229.195419 34011.246094 231.210632 19669.347656 233.226349 23791.25 240.122131 7239.648926 243.210526 30772.900391 245.225998 7502.151855 247.24147 13173.84082 257.225708 72109.515625 259.240051 16516.152344 271.241547 7765.707031 273.256805 18276.134766 285.257111 56345.539062 287.273193 14801.043945 299.272034 37200.390625 301.289673 8948.12207 313.286835 12303.272461 383.365967 100696.21875 504.256134 19141.283203 504.300751 52164.273438 504.331757 36458.34375 504.455322 7602427.5 504.578613 50231.550781 504.60907 55762.910156 504.653351 15103.390625 504.694855 12144.604492 509.784454 10565.632812 END IONS BEGIN IONS TITLE=CCMSLIB00017427289 PEPMASS=663.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=aspartame_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C41H62N2O5/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-24-30(19-21-40(29,4)34(31)20-22-41(32,33)5)42-35(25-37(44)45)38(46)43-36(39(47)48-6)23-28-13-8-7-9-14-28/h7-9,13-15,26-27,30-36,42H,10-12,16-25H2,1-6H3,(H,43,46)(H,44,45)/t27-,30?,31+,32-,33+,34+,35?,36?,40+,41-/m1/s1 INCHIAUX=PWYMTYDOYDFKCL-SARJAWQJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427289 SCANS=792 53.039471 9590.654297 55.055141 17493.867188 57.07074 23326.289062 60.264061 2531.425293 64.107758 3043.066406 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8729.02832 67.060768 1647.990845 69.070602 24343.744141 70.07444 1886.618408 73.765488 1816.010498 75.007927 1628.000732 76.125351 2275.683594 79.054893 5642.683105 81.070488 40046.601562 82.073753 4149.085449 83.08609 14918.646484 91.054543 3800.586426 92.553299 15671.996094 93.070396 12183.275391 95.08596 33044.296875 97.101517 14837.992188 105.070183 131822.5 107.085854 23089.011719 109.101463 34431.636719 109.108353 1592.089233 111.116966 5485.491699 119.085487 5568.575195 121.101257 24049.240234 122.096519 61444.851562 123.116821 14597.801758 124.418121 1908.497314 129.615677 2365.497559 131.237228 2174.20166 133.101044 8586.860352 133.90741 1931.049072 135.116745 24112.498047 135.483261 1914.54187 137.132126 5657.407715 146.609695 1962.689209 147.116562 8823.733398 148.060349 3619.699219 148.264053 2269.721191 149.132339 22516.890625 161.132202 9593.410156 163.147934 16996.957031 175.147446 6252.282715 177.163635 5577.855957 189.163849 7779.819336 191.180389 2745.419189 203.17952 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ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Citrulline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCNC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59N3O3/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(36-29(30(37)38)10-7-19-35-31(34)39)15-17-32(23,4)28(25)16-18-33(26,27)5/h21-29,36H,6-20H2,1-5H3,(H,37,38)(H3,34,35,39)/t22-,23?,24?,25+,26-,27+,28+,29+,32+,33-/m1/s1 INCHIAUX=BQRJDCWWVAYMTF-LQXPGQSJSA-N PUBMED=5-Cholesten-3-one_Batch3.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427294 SCANS=797 54.458759 2486.328369 55.055092 13376.445312 55.93935 2383.768555 57.070599 14515.683594 58.826092 17785.083984 59.458771 2181.511963 60.714451 8084.895996 60.717911 66050.03125 62.4025 2368.870361 67.054993 35739.035156 69.070587 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485.445282 19614.189453 486.430969 18956.820312 503.455078 53650.054688 529.435547 348253.75 529.5177 5696.045898 546.287476 8398.271484 546.461914 1193983.625 554.776428 2915.048096 END IONS BEGIN IONS TITLE=CCMSLIB00017427295 PEPMASS=568.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1 INCHIAUX=YWCWONKAOZIIKC-SOPRRDILSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427295 SCANS=798 55.055 5624.474121 57.070572 6508.056641 58.431629 2064.795654 60.077309 2006.258789 62.60392 1808.807983 67.054947 16884.355469 69.07061 18013.626953 71.086021 7592.751465 71.608521 2018.698853 73.354462 1846.747559 79.05484 21317.181641 81.070503 59262.886719 83.085907 15911.453125 85.101624 6079.244141 91.05471 33466.46875 92.552063 16270.661133 93.070358 43103.550781 94.078056 7541.299316 95.049316 7091.064453 95.079727 4877.750977 95.085953 95804.921875 97.10154 18012.207031 105.033989 2405.645264 105.070213 37021.125 107.049347 27845.435547 107.085823 46856.285156 107.289703 2184.313965 108.057228 9634.078125 109.064682 4762.504395 109.094528 3040.564697 109.101463 35710.664062 111.08075 3655.598389 111.116943 9467.503906 117.070091 14207.617188 118.077713 7248.95752 119.04908 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=XGSQLYIPOUWAMV-SACMYWEUSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427296 SCANS=799 51.81823 2561.757568 55.356369 1700.975464 57.070641 13913.132812 58.040989 4569.580078 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173.131821 3480.669189 175.148331 8270.961914 189.163452 4298.003418 192.065872 4725.663574 201.164841 3116.960938 202.331497 2382.719238 203.142517 23748.023438 203.179428 5570.087891 205.198029 2057.891357 215.179504 3590.820557 217.195007 3587.069824 219.173904 64012.652344 219.207993 3197.32959 225.743011 2124.19751 241.195709 2422.886475 243.211731 3322.002197 245.191376 3027.570557 246.184937 4113.419922 247.242264 2679.752686 259.242767 3939.067627 260.214264 3559.591553 287.274933 2508.921387 367.337738 9329.208008 369.351379 24249.501953 410.304443 11042.158203 466.36676 58663.28125 466.432892 3186.681396 522.430664 741876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427297 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter 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252.264664 3684.633301 259.241425 29365.544922 261.257355 59204.1875 273.256744 4905.92041 275.27298 37421.136719 287.272736 11552.612305 289.288116 27869.929688 301.28775 7852.243652 315.304199 9440.266602 329.321228 7681.296875 369.351471 18561.113281 370.352081 17124.431641 371.366028 309227.40625 476.424194 18968.654297 522.429565 1801486.5 523.430115 11367.638672 544.052063 3973.87207 END IONS BEGIN IONS TITLE=CCMSLIB00017427299 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=XGSQLYIPOUWAMV-SACMYWEUSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427299 SCANS=802 55.055038 18242.257812 57.070782 19844.310547 65.039284 3896.663818 66.289932 2058.483154 67.054993 46822.03125 68.443237 2059.089355 69.070587 41167.070312 71.08625 22359.941406 77.039238 5268.674316 79.054787 59281.882812 80.062523 4171.673828 81.065613 6471.437988 81.070473 144127.828125 81.074272 2191.033447 83.049583 3004.716797 83.086113 48694.425781 85.065598 2950.530029 85.101646 10456.233398 85.939499 2235.35498 91.054649 45487.207031 92.547913 6346.216797 92.554192 18668.216797 93.070358 118547.84375 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275.27182 5494.705566 281.226105 10302.274414 283.242615 3937.216064 285.256378 4189.779785 287.237854 2533.258545 287.273163 7004.513672 289.251587 4773.269531 289.28656 4562.052734 295.242401 4601.51123 299.235657 10494.116211 299.26886 3692.085449 303.267242 4582.978516 312.281769 4751.342773 313.287628 20775.878906 317.28363 3312.126465 324.281158 5089.99707 325.287994 6790.219727 339.303192 6342.651367 341.283081 3405.052979 341.319153 12747.019531 351.302979 44281.640625 355.296997 29954.171875 355.335297 6397.356445 356.241699 3915.37085 356.306396 201861.578125 356.341705 10308.810547 365.319519 18546.664062 366.327332 188899.40625 367.333923 14690.592773 369.314117 686128.625 369.349335 30297.373047 383.328674 10115.417969 384.337677 488452.34375 486.408051 4040.97998 504.418945 9742.616211 522.357849 19836.271484 522.436218 23419.988281 END IONS BEGIN IONS TITLE=CCMSLIB00017427300 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholesten-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9-10,14,21,23-24,27-31,36-38H,6-8,11-13,15-20,22H2,1-5H3/t24-,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=XGSQLYIPOUWAMV-SACMYWEUSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427300 SCANS=803 51.02401 3161.652832 53.039509 3330.302979 55.055019 51711.996094 57.07069 35476.667969 58.044579 8207.788086 58.047668 76717.015625 59.60437 2933.008301 65.039398 3163.51001 67.051582 6526.242188 67.054993 98552.46875 69.070602 87641.1875 71.08622 50500.171875 77.039223 6651.734375 79.050163 6468.084961 79.054832 141739.0 81.070473 339987.21875 81.074188 4726.101074 81.075623 5203.37793 83.086098 173773.4375 83.091133 6966.720703 85.101761 27351.787109 91.054626 19779.335938 92.552208 36328.679688 93.06443 6583.307617 93.070312 133418.484375 95.049606 23014.630859 95.085953 508508.0625 97.096764 3604.474609 97.10157 110022.90625 97.107841 5022.445801 105.070053 33874.902344 106.058113 8261.302734 106.065407 207990.9375 106.072739 5339.931152 107.049423 221688.140625 107.056839 7576.044434 107.078293 7111.199219 107.08577 197790.8125 109.101402 409053.78125 111.117073 88087.921875 111.123947 2003.98584 119.085403 31316.058594 121.092239 6731.20752 121.101273 233778.1875 121.110268 3821.294922 123.107689 6693.990723 123.110298 4265.923828 123.116859 197490.1875 123.126068 5655.449707 125.124969 4066.287842 125.13266 34540.570312 129.882324 3421.558838 130.604324 3896.530273 133.101013 39419.175781 135.022766 11030.907227 135.04393 1347280.0 135.116699 317737.96875 137.132324 97936.695312 139.14769 9787.066406 147.116547 75985.179688 149.123199 6715.150391 149.132339 349827.96875 151.147873 62920.585938 152.045395 8112.432617 152.060486 12995.066406 152.070404 1119180.625 153.054596 9670.928711 154.049164 6293.17041 157.947906 3361.339355 159.117188 5374.768066 161.132217 51977.945312 163.133743 6433.019531 163.136871 4022.331299 163.147858 229766.96875 163.162094 6735.215332 164.998795 3246.642822 165.163498 36511.300781 175.147858 46696.925781 177.163544 95887.132812 179.179413 41007.339844 187.148972 3620.039062 189.16362 78194.296875 191.178802 37519.75 192.065155 6151.404297 193.195312 39262.492188 201.164978 4139.396484 203.179153 99213.804688 205.194565 36785.105469 207.210678 45050.386719 217.194672 60525.332031 219.209869 26530.009766 221.226654 9718.637695 231.210266 30557.976562 233.226044 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PEPMASS=531.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-12,24-26,28-29,31-34,38-39H,8-10,13-23H2,1-5H3/t26-,28?,29?,31+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=BFJLXZPQYDJPPT-DUXVFZSCSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427304 SCANS=807 53.0396 13470.645508 53.91293 12765.329102 55.055069 102588.117188 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16778.947266 217.194748 169644.78125 219.2108 92853.625 221.226364 43840.066406 231.210541 102297.1875 233.224792 40884.464844 235.24144 20546.025391 243.211914 25802.271484 245.225769 108658.335938 247.241791 60474.882812 259.242371 44031.101562 261.257141 145482.5625 273.2565 27497.560547 275.272797 95120.59375 289.288666 56543.179688 301.288177 20235.246094 315.305176 30379.96875 329.319641 26836.611328 369.35025 57675.355469 371.36615 663144.75 379.57666 15384.269531 388.394104 53286.78125 400.285339 33162.425781 400.392822 5938547.5 400.499176 34509.265625 414.407562 20480.873047 479.778015 15979.001953 514.437561 149069.453125 531.465881 9140839.0 531.631226 74172.570312 END IONS BEGIN IONS TITLE=CCMSLIB00017427305 PEPMASS=492.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZRNIVJXDKKKPFC-ZELPHVORSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427305 SCANS=808 52.954201 56092.34375 54.714298 440532.8125 54.717239 3174006.25 55.05267 98927.164062 55.055092 1098387.25 57.070721 864166.8125 59.879749 57510.753906 62.103859 51709.539062 65.039421 75160.429688 67.051567 119925.796875 67.054977 1862834.375 69.070618 1735270.625 71.086273 850167.75 77.03936 161897.5625 79.054802 1275282.125 80.441963 72203.765625 81.070473 6541512.5 81.074226 122385.242188 81.691383 63281.71875 82.073868 215399.5 83.08609 3775180.75 83.09124 124810.859375 85.101669 320477.03125 91.054657 389622.03125 92.552238 439527.3125 93.06443 143896.0 93.070343 2430680.5 95.04969 156911.21875 95.085953 9825067.0 95.526093 64564.851562 97.10157 1953081.875 103.054573 257228.34375 105.070183 28744602.0 107.078163 135477.578125 107.08577 3537345.0 109.093697 157551.46875 109.101418 7356952.5 111.117119 1226091.5 119.085693 537020.3125 120.081032 239228.34375 121.092453 157987.953125 121.10125 4179252.75 122.096481 13139969.0 123.099091 78477.0 123.117012 2975194.75 123.126137 99236.90625 125.132553 401656.0625 133.101196 670627.5 135.116684 5231905.0 137.132324 1395892.125 139.148178 123577.726562 147.116516 1226278.375 149.122849 108290.945312 149.132339 5381096.0 149.144562 149930.40625 151.148117 730268.1875 161.131973 694708.625 162.136932 90598.414062 163.13736 55227.382812 163.147842 3251933.25 165.163589 608470.5 171.044815 67128.9375 175.147751 728706.3125 177.163605 1336316.5 177.177292 121107.625 179.179153 408368.4375 187.147781 65826.25 189.163467 1041142.625 191.179138 349408.78125 193.194778 593841.0625 203.179092 1338423.625 205.19519 289593.40625 207.21051 575122.125 217.194885 844086.3125 219.209915 339168.21875 231.211075 321225.5 233.226242 192033.3125 236.596069 70894.992188 245.225662 338789.21875 247.24205 232859.0625 259.240875 158147.5 261.257782 483415.3125 275.272644 398789.96875 287.273804 102786.570312 289.288239 172715.21875 301.288666 74507.773438 315.304382 97466.789062 329.320099 94209.96875 356.887207 93097.75 370.354919 149062.59375 371.365509 1628089.375 433.022644 76745.671875 446.477509 78176.195312 455.437225 60339.75 492.263672 130443.921875 492.307098 437712.78125 492.33667 392089.96875 492.455261 60524916.0 492.574982 300319.9375 492.604034 440970.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427306 PEPMASS=557.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H60N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-30(31(39)40)11-6-7-20-37-32(35)36/h12,22-23,25-30,38H,6-11,13-21H2,1-5H3,(H,39,40)(H4,35,36,37)/t23-,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1 INCHIAUX=GDJKTVVTTIJNOZ-QBSOAZIYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427306 SCANS=809 53.91497 2456.828857 55.0065 2949.703369 55.055031 20118.693359 56.050308 3686.811523 57.053959 5121.92334 57.070789 24870.275391 57.073158 5355.799316 60.05648 23863.566406 61.93832 20546.755859 61.941841 186258.375 65.038986 2980.50708 67.054977 59830.160156 68.377121 2962.271973 69.06736 4221.626465 69.070641 56184.058594 70.065788 6608.655273 71.086227 21684.796875 72.218277 2833.706787 76.160828 2938.958008 76.584862 3324.36499 79.05072 4357.90625 79.054863 45207.488281 81.06562 7927.492188 81.070473 210116.9375 82.065742 6216.727539 83.081581 3212.790527 83.086082 50969.011719 84.081329 423438.40625 84.085907 6840.228027 85.065331 46778.261719 85.101517 5183.969727 86.060753 17078.875 86.091827 5705.669434 86.096939 94220.34375 87.514526 3617.227783 88.076103 5267.038086 90.734291 3000.241455 91.05468 45422.9375 92.174431 3614.74585 92.553253 20362.222656 93.064453 4890.750488 93.070358 122272.078125 95.049271 6270.930176 95.07991 7103.385254 95.085983 231944.40625 95.091087 2399.326904 95.092468 3770.516357 97.076088 4847.049316 97.101486 37162.832031 98.096931 4736.067383 99.092056 7736.20752 101.094673 4329.32666 102.091553 18285.921875 105.070183 107860.796875 107.085823 105368.179688 109.076317 7278.207031 109.10144 211717.234375 109.10817 3779.603271 111.091988 23516.476562 111.117081 31042.902344 112.075867 45416.0 114.091423 3072.262451 117.070213 9803.804688 119.085648 94722.851562 120.907288 3136.052979 121.101227 114680.671875 123.116867 84130.960938 124.086746 4089.609863 124.112213 61951.773438 125.132263 12049.820312 126.102592 134481.203125 126.111771 7280.712402 127.086594 11866.760742 128.118195 177611.796875 129.10199 18778.074219 130.086197 109295.984375 131.085556 27450.638672 133.101105 120132.875 135.116714 154261.15625 135.124832 2308.756592 136.086517 21220.980469 137.07077 6525.335449 137.132294 34134.4375 139.366364 7881.608887 144.113007 1169979.875 145.100861 44251.0625 145.144562 50271.089844 147.116684 280819.25 149.119888 3546.344482 149.132278 122657.414062 151.147263 18317.058594 154.097488 45274.65625 155.081192 10713.792969 159.11676 50374.375 161.132294 236337.609375 161.142899 3725.424316 163.147964 37189.289062 165.163544 17287.759766 166.133652 6958.436523 167.117752 5754.606934 168.101562 6424.576172 172.107773 173695.359375 173.132797 27417.240234 173.227859 3367.799805 175.147949 89301.429688 177.163071 18434.763672 179.179306 9781.537109 183.160492 17348.789062 187.147903 33113.679688 188.127548 4703.114258 189.134369 697836.625 189.163055 36012.011719 191.179718 8386.235352 193.194885 13939.295898 201.163605 38332.898438 203.179382 29971.052734 205.194809 13344.318359 207.210587 8248.301758 215.179138 48866.730469 217.194824 16716.279297 219.210312 14964.325195 221.225891 4916.171387 229.195297 21028.322266 231.210648 5174.922852 233.22496 15558.202148 243.209717 32702.117188 245.224869 5794.853027 247.242432 15702.833008 257.226044 19612.378906 259.240967 21145.8125 261.258331 8051.396484 273.257019 15682.662109 287.271942 17152.734375 313.287994 4939.20752 369.350647 145251.65625 369.397827 6322.969727 386.377319 4389.195801 454.440216 31127.896484 470.401611 4623.20459 496.462219 8473.458984 497.445953 10295.939453 498.428345 8164.194824 512.457947 9447.597656 513.488464 94804.453125 521.456421 5782.050781 540.451843 18791.0625 557.297546 19297.248047 557.477722 3300512.75 557.616882 20007.986328 557.656799 21116.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017427307 PEPMASS=590.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h22-30,36H,6-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,24?,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1 INCHIAUX=CEPJPOGTFLMJSO-YPRRABTQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427307 SCANS=810 55.055031 7852.325195 55.714142 1793.910034 56.05019 5349.530273 56.50198 1518.832153 57.070499 4563.132324 58.27243 1793.679932 65.600769 4762.992188 65.604446 14747.901367 67.054901 13911.345703 68.806137 1841.714111 69.070663 15638.765625 71.086082 6664.809082 74.024261 2815.733887 74.06073 11304.34375 79.054863 4596.032227 81.070427 57349.191406 83.086113 24284.037109 85.101448 3089.5896 88.886063 2468.938477 91.054802 2086.227539 92.552597 22208.535156 93.070396 16241.598633 95.085953 70305.75 97.101593 13743.594727 97.968826 1800.165039 101.023483 2479.681885 102.055298 41876.042969 104.070587 2264.085449 105.070183 2877.131836 107.085777 29913.744141 109.101402 56249.339844 109.109077 2581.960938 111.117233 11975.492188 119.085617 4739.382812 120.065651 23845.8125 121.101196 32689.859375 121.109383 2600.251465 123.116898 29948.490234 124.195847 2257.90332 125.132988 6911.249023 133.100632 4052.493408 135.116699 37751.394531 137.061661 1958.481323 137.132126 14856.171875 139.809937 2181.105713 140.314529 2715.601074 140.830475 2409.618164 144.080948 3063.48999 144.12442 2115.484375 147.116928 10922.052734 149.121323 4653.313965 149.132355 50877.65625 151.147751 11319.751953 152.416046 2047.138794 161.132568 10805.527344 163.14769 31776.324219 165.163269 4699.758789 175.147598 4405.245605 177.163574 15408.359375 179.179901 4775.231934 184.060883 4224.277832 189.163605 9623.251953 191.179001 3655.461914 193.195572 6055.344727 202.070511 4934.795898 202.855057 2485.594238 203.17894 16295.404297 205.19458 6131.851074 207.211304 6116.365723 217.176361 2270.429932 217.195602 8434.695312 219.209518 4557.16748 220.081192 74578.4375 231.210114 3196.452148 245.226624 5671.307129 247.24144 2800.49707 248.197159 2311.728516 261.258057 6418.71582 275.272797 4589.70166 371.366119 36186.765625 459.177917 2349.606201 472.417053 3874.484375 537.787415 2498.083252 590.440186 272765.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017427308 PEPMASS=590.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h22-30,36H,6-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,24?,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1 INCHIAUX=CEPJPOGTFLMJSO-YPRRABTQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427308 SCANS=811 50.807701 1577.667603 55.054901 6438.416016 56.05022 7637.319336 57.07056 5411.600586 65.604439 14136.49707 67.054947 16764.552734 69.070503 11327.009766 71.086166 6130.297852 74.024246 3539.715088 74.060692 18900.361328 77.29026 2017.428223 79.054649 7746.893555 81.070488 47688.894531 83.086128 22138.197266 85.101952 2062.920898 91.054848 2897.144775 92.551369 13851.717773 93.070381 18047.994141 95.079674 3716.472168 95.085953 77551.453125 95.090919 1643.726074 97.101669 17745.984375 102.048492 4003.95874 102.055252 69670.070312 105.070137 3901.760498 107.085938 27879.990234 109.094513 4373.321777 109.101433 60765.082031 111.11721 13712.658203 120.065727 33361.480469 121.101212 31987.966797 123.116943 27576.654297 125.132507 4023.968262 133.101105 5816.507812 135.116669 42944.414062 137.132324 12538.957031 147.116821 8971.583008 149.132309 49198.167969 151.147766 7975.812988 161.132706 8221.443359 163.147781 34242.929688 163.160446 3245.679688 165.163712 7075.244141 175.148209 4967.788574 177.163177 16583.916016 179.179184 6137.726562 184.060379 8994.547852 189.16362 9656.067383 191.179398 5152.004883 193.19458 6063.501953 202.071533 4976.774414 203.178986 17917.634766 205.195557 2634.967285 207.210388 6747.416992 217.194519 9358.890625 220.063431 1905.491089 220.081177 119234.117188 221.226852 3253.225098 231.210526 3002.695557 233.226761 3347.466553 245.225769 5751.931641 247.241165 2905.071045 259.241364 3831.593262 261.257599 6853.89502 275.272766 3121.187012 329.504547 2492.800781 371.365692 29789.037109 472.411743 2830.873535 532.533936 2468.223145 590.440186 261509.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427309 PEPMASS=557.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_5-Cholesten-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H60N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38(32(36)37)20-7-6-11-30(35)31(39)40/h12,22-23,25-30H,6-11,13-21,35H2,1-5H3,(H3,36,37)(H,39,40)/t23-,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1 INCHIAUX=JHYGDKUJYMVERM-QBSOAZIYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427309 SCANS=812 53.91497 2456.828857 55.0065 2949.703369 55.055031 20118.693359 56.050308 3686.811523 57.053959 5121.92334 57.070789 24870.275391 57.073158 5355.799316 60.05648 23863.566406 61.93832 20546.755859 61.941841 186258.375 65.038986 2980.50708 67.054977 59830.160156 68.377121 2962.271973 69.06736 4221.626465 69.070641 56184.058594 70.065788 6608.655273 71.086227 21684.796875 72.218277 2833.706787 76.160828 2938.958008 76.584862 3324.36499 79.05072 4357.90625 79.054863 45207.488281 81.06562 7927.492188 81.070473 210116.9375 82.065742 6216.727539 83.081581 3212.790527 83.086082 50969.011719 84.081329 423438.40625 84.085907 6840.228027 85.065331 46778.261719 85.101517 5183.969727 86.060753 17078.875 86.091827 5705.669434 86.096939 94220.34375 87.514526 3617.227783 88.076103 5267.038086 90.734291 3000.241455 91.05468 45422.9375 92.174431 3614.74585 92.553253 20362.222656 93.064453 4890.750488 93.070358 122272.078125 95.049271 6270.930176 95.07991 7103.385254 95.085983 231944.40625 95.091087 2399.326904 95.092468 3770.516357 97.076088 4847.049316 97.101486 37162.832031 98.096931 4736.067383 99.092056 7736.20752 101.094673 4329.32666 102.091553 18285.921875 105.070183 107860.796875 107.085823 105368.179688 109.076317 7278.207031 109.10144 211717.234375 109.10817 3779.603271 111.091988 23516.476562 111.117081 31042.902344 112.075867 45416.0 114.091423 3072.262451 117.070213 9803.804688 119.085648 94722.851562 120.907288 3136.052979 121.101227 114680.671875 123.116867 84130.960938 124.086746 4089.609863 124.112213 61951.773438 125.132263 12049.820312 126.102592 134481.203125 126.111771 7280.712402 127.086594 11866.760742 128.118195 177611.796875 129.10199 18778.074219 130.086197 109295.984375 131.085556 27450.638672 133.101105 120132.875 135.116714 154261.15625 135.124832 2308.756592 136.086517 21220.980469 137.07077 6525.335449 137.132294 34134.4375 139.366364 7881.608887 144.113007 1169979.875 145.100861 44251.0625 145.144562 50271.089844 147.116684 280819.25 149.119888 3546.344482 149.132278 122657.414062 151.147263 18317.058594 154.097488 45274.65625 155.081192 10713.792969 159.11676 50374.375 161.132294 236337.609375 161.142899 3725.424316 163.147964 37189.289062 165.163544 17287.759766 166.133652 6958.436523 167.117752 5754.606934 168.101562 6424.576172 172.107773 173695.359375 173.132797 27417.240234 173.227859 3367.799805 175.147949 89301.429688 177.163071 18434.763672 179.179306 9781.537109 183.160492 17348.789062 187.147903 33113.679688 188.127548 4703.114258 189.134369 697836.625 189.163055 36012.011719 191.179718 8386.235352 193.194885 13939.295898 201.163605 38332.898438 203.179382 29971.052734 205.194809 13344.318359 207.210587 8248.301758 215.179138 48866.730469 217.194824 16716.279297 219.210312 14964.325195 221.225891 4916.171387 229.195297 21028.322266 231.210648 5174.922852 233.22496 15558.202148 243.209717 32702.117188 245.224869 5794.853027 247.242432 15702.833008 257.226044 19612.378906 259.240967 21145.8125 261.258331 8051.396484 273.257019 15682.662109 287.271942 17152.734375 313.287994 4939.20752 369.350647 145251.65625 369.397827 6322.969727 386.377319 4389.195801 454.440216 31127.896484 470.401611 4623.20459 496.462219 8473.458984 497.445953 10295.939453 498.428345 8164.194824 512.457947 9447.597656 513.488464 94804.453125 521.456421 5782.050781 540.451843 18791.0625 557.297546 19297.248047 557.477722 3300512.75 557.616882 20007.986328 557.656799 21116.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017427310 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=JRYNWYVMUAFPGK-HUDUOMDYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427310 SCANS=813 51.81823 2561.757568 55.356369 1700.975464 57.070641 13913.132812 58.040989 4569.580078 58.044559 5436.002441 58.047661 40200.347656 59.58651 2022.091553 66.236252 1726.634766 67.055153 3125.646484 69.070419 4692.429688 69.441322 1951.640137 72.208992 2332.025635 81.070518 13084.984375 81.758217 2054.600098 83.085983 5498.599121 91.054977 3742.89917 92.552803 21834.505859 93.070427 7748.345215 95.085823 13187.683594 96.080841 2084.847168 97.10128 2668.034424 105.070091 10423.360352 107.085777 9809.200195 109.101463 14205.321289 111.117043 4541.730957 119.085487 6348.65918 121.06485 37668.683594 121.072769 2874.362305 121.101334 8572.117188 121.172722 2009.685303 123.116966 6829.95459 130.605347 3409.408691 130.89679 1879.244629 131.085342 2376.818359 133.100952 10906.564453 135.116821 12035.469727 137.505722 1839.322021 138.091263 11905.508789 145.101181 4801.216309 147.116714 18498.939453 149.13266 9186.699219 154.049789 3106.459961 159.116623 6625.431152 161.095978 2880.842529 161.132584 25937.769531 161.78833 2069.742676 163.111481 13086.533203 165.164062 2501.824707 173.131821 3480.669189 175.148331 8270.961914 189.163452 4298.003418 192.065872 4725.663574 201.164841 3116.960938 202.331497 2382.719238 203.142517 23748.023438 203.179428 5570.087891 205.198029 2057.891357 215.179504 3590.820557 217.195007 3587.069824 219.173904 64012.652344 219.207993 3197.32959 225.743011 2124.19751 241.195709 2422.886475 243.211731 3322.002197 245.191376 3027.570557 246.184937 4113.419922 247.242264 2679.752686 259.242767 3939.067627 260.214264 3559.591553 287.274933 2508.921387 367.337738 9329.208008 369.351379 24249.501953 410.304443 11042.158203 466.36676 58663.28125 466.432892 3186.681396 522.430664 741876.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427311 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=JRYNWYVMUAFPGK-HUDUOMDYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427311 SCANS=814 50.428341 1749.219238 50.664799 1667.491699 54.160191 1651.291626 55.054901 8056.621582 57.070801 12072.37207 57.603668 2152.515137 58.047562 16831.695312 58.093712 1921.480591 59.946171 2069.943848 67.052132 2079.96167 67.054932 25491.996094 69.070557 28846.279297 71.086243 18373.648438 77.03923 3432.061279 79.05481 18007.890625 81.070442 89601.585938 83.086029 33382.3125 85.101517 7983.341797 91.05455 37985.996094 91.436752 2224.934814 92.549522 16306.316406 92.556023 6341.313477 93.07032 64401.390625 95.049538 8028.385742 95.079773 4088.07373 95.085907 99532.617188 97.101547 28583.664062 103.054558 15094.006836 105.045769 3157.753418 105.070099 99071.359375 105.077171 5436.269531 107.085747 60668.667969 109.064743 2818.592529 109.094414 4470.877441 109.101448 59829.527344 109.108742 1630.118408 111.11702 22572.521484 117.070068 27833.34375 119.085632 52269.523438 120.064903 2886.18457 121.046638 6954.955078 121.064819 925283.1875 121.09346 4073.271484 121.101067 43077.210938 122.067902 3506.761719 123.08036 7907.914062 123.116707 32274.099609 125.13237 11091.313477 129.069672 5923.750977 130.077988 5335.65918 131.085419 50628.5 133.101028 95397.757812 135.116714 47729.234375 137.13176 12352.34668 138.091095 305512.5 140.037537 4225.180176 142.077484 2880.287354 143.085464 13987.999023 144.092331 3335.003906 145.101013 80926.820312 147.116592 79646.203125 147.243591 2760.399902 149.132355 36056.160156 151.148132 8402.175781 154.026474 10806.52832 154.049332 3469.555664 157.100937 31758.080078 159.116562 187898.921875 161.132294 65343.578125 163.110962 2903.549316 163.147308 19732.332031 165.16362 7480.67041 171.11702 14293.006836 173.132141 56284.222656 175.147797 31540.447266 177.12767 7056.565918 177.163696 9333.5 179.179184 8287.49707 185.132004 16799.455078 187.147949 44819.1875 189.163315 12543.818359 191.142502 5372.149414 191.179077 8660.623047 192.063599 2812.258789 193.195602 8200.05957 199.147705 29194.996094 201.163437 41988.570312 203.179474 12045.950195 205.158386 4790.495117 205.195129 12869.825195 207.21048 8403.994141 213.163498 42519.945312 213.182037 4112.248047 215.179199 23849.494141 217.15889 5201.178711 217.194931 7971.621582 219.210632 11766.97168 220.00415 2472.474121 221.225723 2236.779541 227.17865 18843.9375 229.195038 11587.669922 231.173904 5129.255371 231.210419 5992.408691 233.225128 12473.708984 241.19429 37778.972656 243.210403 7168.211914 245.226181 11932.78125 247.241623 17983.828125 254.201691 4222.067871 255.210083 31691.052734 257.22583 12462.271484 259.241394 16181.943359 261.258667 5328.225098 269.22464 3959.758789 271.241974 7097.506348 273.224884 4154.083984 273.25708 15424.511719 283.242523 3603.959473 285.256989 7069.070312 287.272827 8937.445312 299.273407 4465.697754 301.289368 8052.099121 311.271576 5096.773438 313.287933 34784.574219 325.288147 3041.736328 327.30368 8468.351562 341.320618 3755.776855 356.91217 2497.633057 367.297485 4413.419434 367.3349 325764.71875 369.350555 24335.017578 385.344879 84556.695312 402.374512 7003.699707 433.590546 2617.160889 522.368164 30566.34375 522.431458 313106.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427312 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=JRYNWYVMUAFPGK-HUDUOMDYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427312 SCANS=815 53.03952 6342.439453 55.055099 70287.171875 57.068161 4528.557129 57.070709 56158.050781 57.835579 2953.471924 58.044479 12916.361328 58.047699 93269.460938 65.039261 4651.834473 67.054947 149180.21875 67.058594 7123.532227 69.07061 120168.0625 71.086273 69917.148438 77.039307 8044.988281 79.05484 138204.203125 81.070473 514101.5 81.080597 3968.504639 83.086113 257699.515625 85.101807 37351.042969 91.054749 30542.724609 92.549606 18442.253906 93.070343 174833.03125 95.049881 19715.708984 95.085953 749234.4375 95.098679 5566.383301 97.096703 3815.089355 97.101562 163316.5625 97.769592 3106.75293 105.045883 4113.260254 105.070099 43813.683594 106.065407 149689.828125 107.04364 2384.974609 107.049423 134384.40625 107.085777 268234.375 109.101418 559079.3125 110.104919 6822.077148 111.117104 124441.976562 111.123062 2725.643311 115.866997 3529.916016 119.085518 37432.523438 121.101227 342521.46875 121.110367 5793.156738 123.107559 7651.187988 123.110336 5616.756348 123.116852 292509.5 123.125992 6072.564453 125.132629 57022.128906 130.60498 3516.512695 132.663971 3857.340088 133.101028 52158.304688 135.043945 978102.5625 135.116699 432367.875 136.119705 5525.700684 137.132309 141874.0625 137.143021 4554.922363 139.148148 8774.0 147.116638 94951.078125 148.12001 8606.734375 149.123123 8978.779297 149.132339 504679.375 149.8647 3209.863281 150.135696 5260.932129 151.147949 88302.304688 151.859085 3204.633545 152.060349 11449.09668 152.070404 1055041.625 152.095795 4200.980469 153.054871 9433.788086 154.048859 10811.746094 154.082947 4071.873779 159.115585 3868.462402 161.132172 87056.328125 162.135254 7888.844238 163.133881 6700.899414 163.137161 5503.327637 163.147858 314795.625 163.161926 7342.616211 165.163742 66273.265625 172.737793 3544.765625 175.148026 63668.480469 177.163528 129700.6875 179.179047 42877.472656 189.163635 111652.4375 191.179382 45011.929688 192.06488 8823.981445 193.194962 61516.964844 201.163406 3471.693115 203.159958 4770.318359 203.17923 142026.4375 205.194855 49175.207031 207.210449 58310.617188 217.194809 96897.6875 219.21051 45002.359375 221.227463 18632.291016 231.210861 35684.574219 233.227142 20896.486328 235.241501 12704.288086 243.210876 4315.51123 245.225784 41742.738281 247.241806 28546.138672 249.257462 7313.443848 252.264664 3684.633301 259.241425 29365.544922 261.257355 59204.1875 273.256744 4905.92041 275.27298 37421.136719 287.272736 11552.612305 289.288116 27869.929688 301.28775 7852.243652 315.304199 9440.266602 329.321228 7681.296875 369.351471 18561.113281 370.352081 17124.431641 371.366028 309227.40625 476.424194 18968.654297 522.429565 1801486.5 523.430115 11367.638672 544.052063 3973.87207 END IONS BEGIN IONS TITLE=CCMSLIB00017427313 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=JRYNWYVMUAFPGK-HUDUOMDYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427313 SCANS=816 55.055038 18242.257812 57.070782 19844.310547 65.039284 3896.663818 66.289932 2058.483154 67.054993 46822.03125 68.443237 2059.089355 69.070587 41167.070312 71.08625 22359.941406 77.039238 5268.674316 79.054787 59281.882812 80.062523 4171.673828 81.065613 6471.437988 81.070473 144127.828125 81.074272 2191.033447 83.049583 3004.716797 83.086113 48694.425781 85.065598 2950.530029 85.101646 10456.233398 85.939499 2235.35498 91.054649 45487.207031 92.547913 6346.216797 92.554192 18668.216797 93.070358 118547.84375 94.078087 15337.148438 95.049667 13912.861328 95.085953 248303.375 97.065247 5170.344727 97.101593 39221.714844 103.054626 8754.163086 105.07016 519365.09375 106.077606 4342.657227 107.049377 61159.25 107.078392 3509.511963 107.085823 111495.828125 108.057289 17376.310547 108.093819 9284.56543 109.064934 16024.395508 109.101433 106288.359375 111.080513 6052.34375 111.116943 31733.400391 115.05468 4108.674805 117.070038 33170.074219 118.078003 18170.357422 119.077042 3060.814453 119.079033 1696.821899 119.085587 76307.539062 120.081444 3516.786621 120.093323 5147.558105 121.064903 55013.757812 121.092323 3440.917969 121.10128 111014.421875 122.073097 15377.451172 122.096481 403753.0 122.110558 7372.259277 123.080551 37073.949219 123.116837 51432.066406 125.060043 2627.156494 125.096283 3717.249512 125.13224 14287.266602 128.06189 6258.827148 129.069855 32104.273438 130.077545 5004.929199 131.08548 68935.5625 132.093063 4502.546387 133.064911 7220.420898 133.101044 113030.921875 134.109116 7741.53418 135.080261 15439.765625 135.10611 4680.702637 135.116669 137944.25 136.088104 66111.882812 136.124664 7361.299805 137.096039 7589.813477 137.132523 19954.865234 138.091156 24094.783203 139.075043 5790.327637 139.111954 3999.424805 139.148239 3509.244629 141.069839 19237.841797 142.077744 12973.544922 143.085403 99065.710938 144.093613 12453.291016 145.064514 6024.461426 145.101044 80806.375 146.108978 8417.791016 146.821899 2675.733643 147.08017 21119.130859 147.116562 96881.140625 148.088028 3922.231445 148.124649 2748.665039 149.095627 15378.598633 149.132339 83227.007812 151.075348 4214.528809 151.111588 4740.6875 151.147964 13390.082031 153.090424 4877.375977 154.026459 10544.462891 154.049866 5895.330566 155.085266 26277.435547 156.093033 22909.349609 157.100967 94980.539062 158.108826 60446.828125 158.121201 3810.750488 159.080414 18274.080078 159.103363 4112.20459 159.116684 106644.523438 160.112656 4008.758545 160.124527 10107.724609 161.095901 85133.882812 161.132217 68505.59375 161.14534 4951.643066 162.103668 5290.838379 162.139954 2786.277588 163.111572 13069.349609 163.147858 42530.429688 164.119263 6276.100586 165.1633 16543.007812 169.100739 22188.980469 170.108749 9357.067383 171.116394 48308.390625 172.124588 8661.638672 173.096161 9482.777344 173.132217 42287.554688 175.111526 41866.125 175.14769 26315.597656 176.119461 10626.097656 177.127686 16041.12793 177.163437 27767.417969 179.17926 9586.374023 183.116486 31357.890625 183.130219 3856.610107 185.132263 37362.578125 186.140488 3900.267334 187.111572 10210.240234 187.147797 24390.136719 189.126785 12082.271484 189.163635 19537.275391 191.142487 4253.516113 191.179199 20902.839844 192.064713 2866.098877 193.121902 3399.235352 193.194595 18090.369141 197.132462 30747.525391 198.140701 4334.38916 199.148087 30998.089844 200.156677 3756.109131 201.127106 11439.428711 201.163483 34283.265625 203.143311 7786.45752 203.179718 11392.774414 205.19458 12829.744141 206.203659 8038.425293 207.210373 11016.519531 211.147797 68731.070312 212.156204 8188.848633 213.163666 21125.955078 215.143082 16168.47168 215.179153 18960.675781 216.15062 2873.697998 217.069565 2646.631348 217.15744 6124.716309 217.195175 9960.78418 219.210373 18970.146484 225.16301 15189.02832 226.171387 4898.55127 227.179611 17472.513672 229.158142 42033.464844 229.192963 15688.27832 230.167511 3333.715332 231.173904 5696.831543 231.210556 9677.061523 233.226059 10468.613281 239.179565 13850.189453 241.195358 4415.143555 242.302216 2750.245117 243.173645 14302.283203 243.210693 16202.663086 244.180893 3651.415039 245.190033 3855.976562 245.225876 22517.347656 245.653961 2694.542969 246.233856 8868.62207 247.241577 86372.6875 253.194901 41480.671875 255.210129 4656.779297 257.189545 7956.867676 257.225769 4685.092773 259.241882 11106.956055 261.256531 13947.773438 262.263916 3176.200439 269.226715 3373.275391 271.205475 38581.285156 271.238434 6437.146973 273.256989 12600.400391 275.27182 5494.705566 281.226105 10302.274414 283.242615 3937.216064 285.256378 4189.779785 287.237854 2533.258545 287.273163 7004.513672 289.251587 4773.269531 289.28656 4562.052734 295.242401 4601.51123 299.235657 10494.116211 299.26886 3692.085449 303.267242 4582.978516 312.281769 4751.342773 313.287628 20775.878906 317.28363 3312.126465 324.281158 5089.99707 325.287994 6790.219727 339.303192 6342.651367 341.283081 3405.052979 341.319153 12747.019531 351.302979 44281.640625 355.296997 29954.171875 355.335297 6397.356445 356.241699 3915.37085 356.306396 201861.578125 356.341705 10308.810547 365.319519 18546.664062 366.327332 188899.40625 367.333923 14690.592773 369.314117 686128.625 369.349335 30297.373047 383.328674 10115.417969 384.337677 488452.34375 486.408051 4040.97998 504.418945 9742.616211 522.357849 19836.271484 522.436218 23419.988281 END IONS BEGIN IONS TITLE=CCMSLIB00017427314 PEPMASS=522.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholestan-3-one (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-13,23-24,26-32,36H,9-11,14-22H2,1-5H3,(H,37,38)/t24-,26?,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=JRYNWYVMUAFPGK-HUDUOMDYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427314 SCANS=817 51.02401 3161.652832 53.039509 3330.302979 55.055019 51711.996094 57.07069 35476.667969 58.044579 8207.788086 58.047668 76717.015625 59.60437 2933.008301 65.039398 3163.51001 67.051582 6526.242188 67.054993 98552.46875 69.070602 87641.1875 71.08622 50500.171875 77.039223 6651.734375 79.050163 6468.084961 79.054832 141739.0 81.070473 339987.21875 81.074188 4726.101074 81.075623 5203.37793 83.086098 173773.4375 83.091133 6966.720703 85.101761 27351.787109 91.054626 19779.335938 92.552208 36328.679688 93.06443 6583.307617 93.070312 133418.484375 95.049606 23014.630859 95.085953 508508.0625 97.096764 3604.474609 97.10157 110022.90625 97.107841 5022.445801 105.070053 33874.902344 106.058113 8261.302734 106.065407 207990.9375 106.072739 5339.931152 107.049423 221688.140625 107.056839 7576.044434 107.078293 7111.199219 107.08577 197790.8125 109.101402 409053.78125 111.117073 88087.921875 111.123947 2003.98584 119.085403 31316.058594 121.092239 6731.20752 121.101273 233778.1875 121.110268 3821.294922 123.107689 6693.990723 123.110298 4265.923828 123.116859 197490.1875 123.126068 5655.449707 125.124969 4066.287842 125.13266 34540.570312 129.882324 3421.558838 130.604324 3896.530273 133.101013 39419.175781 135.022766 11030.907227 135.04393 1347280.0 135.116699 317737.96875 137.132324 97936.695312 139.14769 9787.066406 147.116547 75985.179688 149.123199 6715.150391 149.132339 349827.96875 151.147873 62920.585938 152.045395 8112.432617 152.060486 12995.066406 152.070404 1119180.625 153.054596 9670.928711 154.049164 6293.17041 157.947906 3361.339355 159.117188 5374.768066 161.132217 51977.945312 163.133743 6433.019531 163.136871 4022.331299 163.147858 229766.96875 163.162094 6735.215332 164.998795 3246.642822 165.163498 36511.300781 175.147858 46696.925781 177.163544 95887.132812 179.179413 41007.339844 187.148972 3620.039062 189.16362 78194.296875 191.178802 37519.75 192.065155 6151.404297 193.195312 39262.492188 201.164978 4139.396484 203.179153 99213.804688 205.194565 36785.105469 207.210678 45050.386719 217.194672 60525.332031 219.209869 26530.009766 221.226654 9718.637695 231.210266 30557.976562 233.226044 10195.425781 235.24234 5501.617676 245.226028 34459.234375 247.241241 18174.728516 249.257751 5001.279785 259.241821 23437.484375 261.256989 48211.664062 273.257172 9884.293945 275.272797 33271.023438 287.273529 7587.001465 289.288177 19725.417969 301.287994 6529.933594 315.303162 10435.907227 329.321991 8241.908203 369.3526 19383.878906 371.366211 224454.171875 461.161926 3486.450439 476.426544 7708.71582 522.429688 1403025.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427315 PEPMASS=524.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=IYHWKRXDFQXPNB-PTTNLLRYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427315 SCANS=818 53.83424 1483.290527 55.055061 3042.306152 58.165119 1664.634155 58.271469 3592.951904 60.08205 1592.444458 61.45327 1670.940796 66.415604 1669.951782 67.054878 4808.105469 69.070557 5220.388184 70.065697 2801.86084 73.183434 1778.139282 79.054771 4823.876953 81.070511 16018.953125 83.086166 8924.401367 91.054741 4441.029297 91.345627 1704.491699 92.553558 7262.837891 93.070442 12826.561523 95.085953 51832.082031 95.091667 3560.325195 97.101677 6988.400391 105.070152 54956.527344 107.085777 12760.147461 108.081169 4408.356934 109.101471 13724.900391 110.097099 2161.577148 111.117264 2458.652832 119.085907 4385.423828 121.06498 2754.147461 121.101196 11456.313477 122.096413 25414.585938 123.08036 3965.522461 123.116661 9171.589844 126.128197 3371.791748 131.085785 3614.245117 133.101257 7483.358398 135.116455 16953.261719 136.039459 3815.364014 137.132599 3380.989746 137.376923 1979.821655 145.101212 6367.879883 147.117081 9179.003906 149.132187 11036.169922 151.148331 2235.646729 154.04953 27511.800781 159.116409 9448.443359 160.112076 6267.027344 161.132935 6726.49707 163.148529 5789.084473 168.174515 15146.84668 171.116989 2083.875488 173.132935 5622.009277 175.148529 4912.714844 177.163864 3988.685059 187.147324 2687.150635 189.163864 3534.595459 203.179504 3597.597412 205.196091 2996.741699 213.163788 3357.15332 215.178787 3156.163818 216.17424 24594.138672 221.227951 2194.202148 229.195435 2749.068604 244.169601 14390.041016 255.211212 3504.677002 261.258545 2414.662598 341.320557 3301.942627 344.377106 2402.638672 367.335602 9489.619141 369.35083 3624.865234 371.367737 7158.048828 384.360535 11666.672852 385.345764 4865.256836 388.394257 4312.368652 398.377289 93070.554688 402.371918 20908.230469 416.387756 66203.109375 488.425171 6983.165527 492.422394 6376.902832 506.43515 37111.894531 524.446228 120501.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427316 PEPMASS=524.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=IYHWKRXDFQXPNB-PTTNLLRYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427316 SCANS=819 55.054951 3642.053711 56.267941 1783.7948 56.270279 5148.084961 57.07056 3636.117676 58.268391 3135.362305 58.271599 17626.337891 67.054764 7358.295898 69.070503 8228.766602 79.054817 6372.577148 81.070442 24084.980469 83.086082 12180.902344 90.848083 2270.985107 91.054703 8682.464844 92.551147 14607.092773 93.070312 22408.076172 95.08593 35580.761719 97.101463 5590.689941 103.054466 4796.82666 105.070198 14798.568359 107.085854 17199.853516 109.101357 26099.90625 111.117027 6188.067871 118.841331 2032.782471 119.085892 13775.349609 121.055901 4658.807617 121.064827 201997.921875 121.073792 5160.053223 121.101372 13138.40918 123.116539 10578.734375 133.100861 15423.555664 135.116623 31272.447266 136.039124 5681.875488 136.075699 8507.894531 136.66832 1863.675903 137.132523 6925.00293 138.091339 23422.353516 140.037994 3002.696533 145.101013 5383.013672 147.116516 18047.537109 149.132278 18318.845703 151.148102 3919.809814 154.049545 24110.314453 159.116959 7194.785645 161.132294 28181.783203 163.148132 9513.664062 164.323166 2033.335205 173.132172 3255.301514 175.148026 9183.246094 176.106598 45521.28125 177.163208 2829.769775 187.14827 4742.065918 189.164154 4898.432617 201.163803 4871.892578 203.179642 5293.467285 207.210526 2993.518066 215.179489 6471.660645 217.195236 5380.478516 219.210709 3156.303955 233.225937 2876.040527 245.225876 3849.548584 247.239807 2475.653809 257.227203 2344.522705 369.350189 13469.458008 371.366455 8208.647461 386.375458 3617.023926 393.299683 1982.113403 444.821594 2223.328369 506.434631 102215.570312 524.445374 343323.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427317 PEPMASS=524.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=IYHWKRXDFQXPNB-PTTNLLRYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427317 SCANS=820 55.05492 3888.465088 56.270271 4443.752441 57.07061 2768.874512 57.99535 1786.399658 58.271629 16552.078125 60.75774 1802.69104 67.054893 8496.204102 69.07061 7394.972168 70.768883 1974.674805 71.086273 3402.133301 79.054703 6013.426758 81.070427 23861.164062 83.086113 11063.864258 91.054626 8006.550293 92.550293 4033.522217 93.070221 16162.795898 93.861107 1962.849731 95.085953 38395.6875 96.545921 2076.455566 97.101517 7555.663574 103.054314 4518.88623 105.070084 16182.916016 107.085693 15805.65625 109.101433 27892.759766 111.117149 7844.163574 115.140846 2215.281738 119.085876 14726.595703 121.055809 5203.439453 121.064857 191043.15625 121.101097 14789.734375 122.096733 4253.59082 123.116661 15485.220703 131.085922 2296.790771 133.100891 12755.985352 135.11676 28586.164062 136.039352 6113.260742 136.075607 5870.14502 137.132202 3695.367432 138.091049 28144.615234 145.101318 5081.981445 147.11673 14227.891602 149.132339 16965.859375 151.147537 4266.85498 154.049835 33995.0 159.116394 5208.671387 161.132034 25538.892578 163.148056 8667.318359 165.163452 3137.645996 173.132645 3343.920654 175.148239 8867.304688 176.106522 28161.830078 177.163376 3394.805664 181.962692 1811.167969 187.148346 3451.250244 189.163651 7796.195312 201.164032 5866.286133 203.179764 4952.229492 205.193497 4166.900391 207.209885 2283.957031 215.179947 5355.591309 217.195084 2473.299561 219.211548 3017.333496 229.196503 2199.812744 233.227722 3248.953613 245.226685 2687.614014 257.227173 2747.14917 259.242371 4375.807129 321.532867 2297.533447 369.351501 9742.165039 371.367004 9574.457031 386.377655 3369.178467 461.114075 2282.520752 506.435181 81160.125 524.445496 317650.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017427318 PEPMASS=524.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Dopamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO2/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-10-26-22-27(36-20-17-25-9-14-32(37)33(38)21-25)15-18-34(26,4)31(28)16-19-35(29,30)5/h9,14,21,23-24,26-31,36-38H,6-8,10-13,15-20,22H2,1-5H3/t24-,26?,27?,28+,29-,30+,31+,34+,35-/m1/s1 INCHIAUX=IYHWKRXDFQXPNB-PTTNLLRYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427318 SCANS=821 55.055019 5007.184082 55.391659 1973.52124 56.270248 5722.826172 57.070511 4145.765625 58.271599 19436.677734 59.982479 1935.127441 63.10638 1646.943115 67.054893 9022.47168 68.050346 2122.771484 69.070457 8182.928711 70.065727 5884.139648 71.086143 5525.42334 71.517601 1849.188843 71.601479 1996.772217 79.054871 7411.256348 81.070427 30013.880859 83.086037 16245.875 91.054626 4441.994629 92.552071 9104.176758 93.070381 17671.171875 95.085968 76978.757812 96.081703 2218.20752 97.101723 12736.425781 105.070129 122476.601562 107.085793 17963.804688 109.101334 24900.417969 110.096962 3451.061768 111.116997 7438.19873 114.402733 2055.921143 117.069946 3620.206299 119.085693 14076.949219 120.080887 9285.112305 121.056976 2241.942383 121.064461 4432.306641 121.101151 19196.447266 122.096519 43213.128906 123.080093 5159.55957 123.116676 13016.154297 124.111877 5795.228027 125.132462 2597.176514 126.127762 9037.455078 131.085342 9296.045898 133.10112 16034.395508 134.096573 3025.949463 135.116608 18648.623047 136.038712 5444.46582 136.496002 2099.488037 137.132324 4439.638184 140.03746 26000.099609 141.306458 2081.970703 143.086288 3220.237305 145.100708 15644.032227 147.116867 16560.648438 149.132278 19966.388672 151.148132 2646.783936 154.049576 28056.052734 154.12178 3124.867676 154.159042 8610.000977 157.100891 3928.990723 159.116638 15521.558594 160.111908 13450.543945 161.13208 20251.833984 162.127533 2534.05835 163.148148 11285.442383 168.174438 53126.714844 173.132233 8003.750977 174.127533 2771.07373 175.147873 5727.858398 177.16394 7946.969727 182.628647 2131.922119 184.111755 6366.710449 185.13179 2508.381592 187.147919 6004.179688 189.162811 4911.142578 193.195251 4026.196289 199.148438 8263.293945 201.164185 6638.362793 203.179871 5237.733887 207.209381 2295.160889 213.163895 5603.116211 215.180191 4709.020508 216.17424 39057.941406 217.195847 3810.73584 227.179901 2751.985596 241.195541 2643.241699 244.169724 8642.321289 245.224976 3617.195557 247.242264 2561.296387 255.210007 3607.906738 257.225372 3369.897461 261.507141 2658.584961 308.864197 2528.508789 325.290253 3069.091309 341.319611 11082.96875 367.335693 15405.289062 369.352173 7485.941406 371.366211 8680.691406 384.361206 7413.636719 385.344604 2769.620361 388.392944 4975.569336 398.335327 2827.279541 398.377075 261603.046875 402.370575 7118.784668 416.387329 70031.171875 416.441193 4212.272949 476.347778 2345.522949 488.424988 2603.451172 492.418091 30724.535156 506.434662 100811.773438 524.381653 21364.921875 524.445557 373431.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017427319 PEPMASS=559.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-30(31(39)40)11-6-7-20-37-32(35)36/h22-30,38H,6-21H2,1-5H3,(H,39,40)(H4,35,36,37)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1 INCHIAUX=UUYGAEPBDQODHR-VOJZOLORSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427319 SCANS=822 54.527672 4053.096924 55.055038 40001.058594 55.495369 4201.229492 56.446468 5721.725586 57.07066 29390.513672 57.278111 5372.61377 58.966301 4289.23584 60.056469 49060.917969 61.431728 4495.271484 62.1605 8394.837891 62.162361 46999.996094 62.165932 322348.6875 67.054962 77686.742188 69.070557 59617.558594 70.065689 11166.744141 71.08622 28903.244141 73.064262 9302.375977 75.373573 4139.983887 79.054947 38722.699219 81.06559 7290.364258 81.07045 219095.921875 82.065559 7741.097168 83.081467 8211.641602 83.086121 109362.03125 84.081299 860009.1875 85.065262 89302.742188 85.101517 9941.722656 86.096916 275420.8125 91.054688 13070.283203 92.548981 21558.1875 92.555382 11788.681641 93.07032 70414.609375 95.04937 8209.396484 95.079773 11072.197266 95.08593 299966.25 95.092339 6817.561523 97.076424 13006.648438 97.101517 59348.984375 97.500099 5686.524414 99.092148 9512.699219 102.091766 30501.984375 105.07 13735.259766 107.085716 116137.203125 109.076263 11522.458984 109.101402 231972.375 109.109123 8945.543945 111.091888 69500.148438 111.116821 38502.390625 112.075897 98682.320312 113.060158 5597.904785 114.091423 5871.861816 119.085663 13811.901367 120.225952 4968.45166 121.101257 128868.617188 123.11676 91492.78125 124.086807 8092.965332 125.132591 16656.033203 126.102562 289933.875 127.086678 38205.578125 128.118149 404425.34375 129.102188 87605.734375 130.078613 5438.728027 130.086151 279214.78125 130.095886 12426.75 133.101166 15781.754883 135.116653 135512.953125 135.126389 8907.989258 136.086746 40923.433594 137.070847 11849.503906 137.132599 33183.613281 139.870468 12132.458984 144.089844 17198.958984 144.103683 41216.324219 144.112946 2484560.25 145.144409 56204.136719 147.116531 42561.242188 149.132172 164942.203125 151.148193 23914.263672 154.09726 93988.546875 155.080917 25148.849609 161.132263 32752.636719 163.147751 93607.515625 165.163818 14501.518555 172.092255 13345.143555 172.095535 6617.157227 172.107666 425430.28125 175.148163 22175.535156 177.163483 30597.449219 179.179108 10492.394531 188.126648 10508.889648 189.116531 7731.967285 189.120728 5154.175781 189.134293 319514.375 189.163437 27130.609375 191.179382 12307.311523 193.195465 10240.756836 203.179382 33992.046875 205.195038 10802.193359 207.210602 22364.962891 217.195435 26006.958984 219.210236 8115.483398 221.22934 6014.755371 231.209381 7327.452637 245.225906 8611.294922 247.241821 9798.519531 251.140518 5540.530762 259.242706 9407.487305 261.257416 19271.634766 275.273895 12553.766602 275.787048 6112.491211 289.290985 9521.935547 371.365204 38514.296875 454.440216 5857.910645 456.455902 84365.609375 470.435822 5962.861816 498.47583 19208.927734 499.461334 57410.996094 500.445557 45082.765625 515.503662 120682.453125 517.47168 13512.370117 523.475037 17083.882812 541.476501 7059.612793 542.46814 59009.785156 559.311951 40274.347656 559.348694 30088.505859 559.493225 6022443.0 559.632996 30237.175781 559.674011 42976.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017427320 PEPMASS=559.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38-32(36)37-20-7-6-11-30(35)31(39)40/h22-30H,6-21,35H2,1-5H3,(H,39,40)(H3,36,37,38)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1 INCHIAUX=FBXMUHCMRQAOLD-VOJZOLORSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427320 SCANS=823 54.527672 4053.096924 55.055038 40001.058594 55.495369 4201.229492 56.446468 5721.725586 57.07066 29390.513672 57.278111 5372.61377 58.966301 4289.23584 60.056469 49060.917969 61.431728 4495.271484 62.1605 8394.837891 62.162361 46999.996094 62.165932 322348.6875 67.054962 77686.742188 69.070557 59617.558594 70.065689 11166.744141 71.08622 28903.244141 73.064262 9302.375977 75.373573 4139.983887 79.054947 38722.699219 81.06559 7290.364258 81.07045 219095.921875 82.065559 7741.097168 83.081467 8211.641602 83.086121 109362.03125 84.081299 860009.1875 85.065262 89302.742188 85.101517 9941.722656 86.096916 275420.8125 91.054688 13070.283203 92.548981 21558.1875 92.555382 11788.681641 93.07032 70414.609375 95.04937 8209.396484 95.079773 11072.197266 95.08593 299966.25 95.092339 6817.561523 97.076424 13006.648438 97.101517 59348.984375 97.500099 5686.524414 99.092148 9512.699219 102.091766 30501.984375 105.07 13735.259766 107.085716 116137.203125 109.076263 11522.458984 109.101402 231972.375 109.109123 8945.543945 111.091888 69500.148438 111.116821 38502.390625 112.075897 98682.320312 113.060158 5597.904785 114.091423 5871.861816 119.085663 13811.901367 120.225952 4968.45166 121.101257 128868.617188 123.11676 91492.78125 124.086807 8092.965332 125.132591 16656.033203 126.102562 289933.875 127.086678 38205.578125 128.118149 404425.34375 129.102188 87605.734375 130.078613 5438.728027 130.086151 279214.78125 130.095886 12426.75 133.101166 15781.754883 135.116653 135512.953125 135.126389 8907.989258 136.086746 40923.433594 137.070847 11849.503906 137.132599 33183.613281 139.870468 12132.458984 144.089844 17198.958984 144.103683 41216.324219 144.112946 2484560.25 145.144409 56204.136719 147.116531 42561.242188 149.132172 164942.203125 151.148193 23914.263672 154.09726 93988.546875 155.080917 25148.849609 161.132263 32752.636719 163.147751 93607.515625 165.163818 14501.518555 172.092255 13345.143555 172.095535 6617.157227 172.107666 425430.28125 175.148163 22175.535156 177.163483 30597.449219 179.179108 10492.394531 188.126648 10508.889648 189.116531 7731.967285 189.120728 5154.175781 189.134293 319514.375 189.163437 27130.609375 191.179382 12307.311523 193.195465 10240.756836 203.179382 33992.046875 205.195038 10802.193359 207.210602 22364.962891 217.195435 26006.958984 219.210236 8115.483398 221.22934 6014.755371 231.209381 7327.452637 245.225906 8611.294922 247.241821 9798.519531 251.140518 5540.530762 259.242706 9407.487305 261.257416 19271.634766 275.273895 12553.766602 275.787048 6112.491211 289.290985 9521.935547 371.365204 38514.296875 454.440216 5857.910645 456.455902 84365.609375 470.435822 5962.861816 498.47583 19208.927734 499.461334 57410.996094 500.445557 45082.765625 515.503662 120682.453125 517.47168 13512.370117 523.475037 17083.882812 541.476501 7059.612793 542.46814 59009.785156 559.311951 40274.347656 559.348694 30088.505859 559.493225 6022443.0 559.632996 30237.175781 559.674011 42976.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017427321 PEPMASS=501.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCCN)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36(30(34)35)20-7-6-19-33)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29H,6-21,33H2,1-5H3,(H3,34,35)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=BQMZXEUHQYHDRD-QKQRDVNLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427321 SCANS=824 50.46299 1337.212646 55.720661 3478.935547 56.582401 1560.208862 60.92572 1471.047119 60.92881 1420.411987 69.070396 2270.358398 69.368393 1551.843506 72.08149 16746.294922 81.070328 6475.633789 83.085777 2854.432861 84.756104 1536.205444 92.5485 3821.813477 92.554024 4349.641602 93.070213 2310.352539 95.085983 6964.160156 97.076431 7278.089355 99.851196 1715.709961 105.070267 1631.94812 107.085823 2357.176514 109.10144 5209.350586 114.102783 66459.742188 116.070923 4645.374023 119.085533 2471.48584 121.161629 1663.616577 123.116943 2540.75415 135.116653 4409.587402 146.516388 1815.722656 147.116531 4654.838867 149.132416 5011.848633 161.13205 4062.116455 275.426147 1843.636475 369.350983 6876.181641 442.440033 41192.601562 501.495789 73528.945312 END IONS BEGIN IONS TITLE=CCMSLIB00017427322 PEPMASS=502.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DIFKNOPVNMPJAJ-ABPXDCQZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427322 SCANS=825 51.993439 2277.272949 55.055099 33235.957031 55.821899 16466.650391 55.824921 132534.21875 57.068161 3363.115967 57.070759 28586.015625 58.065788 2717.700928 61.74477 2055.285156 63.236259 2166.37207 67.051537 4993.443359 67.054962 69831.359375 68.046669 3097.746338 68.050201 57581.777344 68.724609 2473.613281 68.778687 2922.376221 69.070602 65520.464844 69.936493 2218.312744 70.073807 2260.803467 71.08625 33513.292969 71.089897 4246.984375 73.473068 2421.93042 74.010818 2174.473389 79.054863 31822.878906 80.168869 2589.289307 80.456177 2661.94458 81.070473 246354.5625 81.07428 4032.375732 82.073776 9446.962891 83.086098 117002.367188 83.09108 4423.904297 85.097198 2625.975342 85.101639 15293.401367 86.05304 3736.593018 86.06057 355104.75 91.054497 17028.439453 92.549713 16379.943359 92.556099 6108.754395 93.070396 83342.890625 93.962547 2569.187988 95.049522 3113.016357 95.085953 338770.21875 96.089142 5308.052246 97.101562 67910.359375 98.105049 3490.122803 105.070107 15605.530273 107.078369 3759.965332 107.085823 128778.015625 109.093521 5221.119141 109.101418 267810.46875 110.104767 5665.334473 111.116997 45065.335938 111.332657 2519.176025 114.055222 22219.578125 117.286743 2802.781738 119.085709 18508.5625 121.092377 6185.224609 121.101257 163039.5 122.105179 2811.464844 123.11689 134642.484375 123.126083 3161.69165 125.132347 18026.578125 125.603973 5052.651367 126.416344 2967.022461 130.049896 18468.220703 132.044769 7229.023438 132.065445 933081.8125 133.068939 6350.570801 133.101151 28797.882812 135.116699 198768.515625 135.132248 3882.444824 136.120041 5424.372559 137.132294 52092.34375 137.141968 4343.931152 139.147934 3461.936523 147.116638 51262.28125 147.128387 2645.710693 148.119354 5821.291992 149.13237 215262.703125 150.135376 3493.829346 151.147964 31967.990234 161.132278 35514.421875 162.13591 10943.352539 163.147934 123651.617188 163.161957 2968.998291 165.163681 18525.289062 175.147812 33563.980469 176.151443 5614.511719 177.163696 48607.1875 179.179398 15477.742188 182.41095 2563.264893 184.653595 2950.595947 189.163437 48413.15625 191.178864 14206.344727 193.194443 29368.900391 203.179352 58041.84375 204.181686 3523.729736 205.19516 15834.138672 207.21022 14894.141602 215.178329 3731.493652 216.183411 3447.727051 217.194839 38017.507812 219.211044 16507.728516 221.225861 4380.836914 229.193375 4067.504639 231.20932 15525.444336 233.225677 7255.423828 235.240524 4392.472168 245.226242 12691.147461 247.241821 9335.896484 259.241211 9453.958008 261.257202 24921.302734 273.258514 3342.467285 275.272491 16066.797852 287.273071 5082.566406 289.288177 9007.680664 291.59848 2771.729004 315.303925 4907.458008 335.562683 2824.620605 369.350891 3964.100342 370.354218 11254.193359 371.364532 91311.421875 379.555908 3080.860352 456.222443 2660.795898 456.420868 3977.275391 502.424286 2525834.5 502.576965 12854.608398 503.426727 8546.455078 END IONS BEGIN IONS TITLE=CCMSLIB00017427323 PEPMASS=502.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DIFKNOPVNMPJAJ-ABPXDCQZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427323 SCANS=826 50.16769 9190.902344 55.055061 166692.296875 55.600658 10968.469727 55.82188 91763.226562 55.824909 703778.0 57.068218 11043.253906 57.07074 143323.15625 58.065861 13481.662109 60.762169 11659.796875 65.039497 11547.115234 67.051529 21980.154297 67.054947 333812.25 68.050179 376045.59375 69.066856 16644.925781 69.070587 349515.65625 71.086243 134733.515625 79.054802 178871.421875 81.070457 1162205.875 81.07431 18275.896484 83.086082 725523.5 83.091118 28053.171875 85.101852 65650.25 86.060547 2144013.5 86.064812 30060.587891 91.054527 65460.480469 92.552742 77806.203125 93.070343 446595.78125 95.0495 18012.615234 95.08593 1825528.0 97.096809 11250.584961 97.101547 367090.25 100.795692 12498.588867 105.070236 119237.125 107.078323 19711.744141 107.085793 626898.1875 107.09333 12075.523438 109.093681 31529.583984 109.101402 1428382.375 111.117111 247864.890625 114.055153 111732.3125 117.601639 11199.84668 119.085693 74422.0625 121.092407 27536.023438 121.101227 793823.5 121.11026 15304.323242 123.107582 28340.201172 123.116814 726336.0625 123.126167 25274.685547 125.132477 91544.3125 125.603401 21952.742188 130.050003 50016.582031 132.06543 5901717.0 133.100967 143899.046875 135.116699 1076922.25 135.127884 15529.185547 137.122635 23062.431641 137.13237 284290.65625 147.116577 197398.078125 149.132339 1136564.25 151.147873 191282.59375 161.132172 183088.25 162.987305 12043.696289 163.133881 20973.396484 163.137527 15249.651367 163.147812 752030.3125 163.162048 20179.263672 165.162964 108408.515625 175.147797 135515.75 177.163589 265344.65625 179.178894 86460.75 189.163376 266481.25 191.17894 84992.609375 193.195038 133014.140625 203.179123 317246.125 205.194885 100942.84375 207.210983 107691.554688 215.179047 15307.850586 217.175903 16749.757812 217.194855 178807.609375 219.210754 85074.234375 221.226822 27377.667969 231.210724 78293.257812 233.226227 39294.214844 235.241989 20561.474609 245.225143 88961.195312 247.061386 12178.630859 247.240936 62726.085938 259.241882 52214.898438 261.257233 135608.921875 275.273315 53253.617188 287.273132 26709.802734 289.287445 63414.085938 306.364716 12888.681641 315.303772 17244.822266 329.321289 24658.990234 371.366302 391425.5 381.349762 28847.583984 456.138916 11518.03418 456.417725 37558.140625 502.424286 13342601.0 502.577271 79402.976562 END IONS BEGIN IONS TITLE=CCMSLIB00017427324 PEPMASS=520.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H53NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-14,23-24,27-32,36H,9-11,15-22H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=VYAMPHDWGXJLGI-GBIAQIAWSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427324 SCANS=827 57.070511 2499.500488 58.8853 1899.506592 67.05471 2644.91626 69.070427 5823.430176 71.086166 3176.155029 79.054817 3683.98877 80.043411 2270.680908 81.070503 11610.675781 81.637444 1673.008179 83.086243 4618.776855 85.101532 2103.464844 91.054512 4708.139648 92.54908 10360.891602 92.555679 6795.328125 93.070389 11457.139648 95.085861 17028.896484 97.101608 2377.346924 105.070198 16266.348633 107.085861 10484.739258 109.101379 11272.414062 111.117027 4411.656738 117.070007 2829.220947 119.085541 8397.040039 121.064873 70977.9375 121.101562 8994.759766 123.116859 6428.571777 129.070129 2497.055664 131.085464 9437.72168 131.301773 2173.272949 132.065491 5108.760742 133.067886 2037.889771 133.10112 6670.119141 135.116638 8262.679688 137.132202 2294.803955 138.091125 34065.996094 143.085312 6526.13623 145.100967 12296.011719 147.116516 7684.636719 149.132065 7723.993652 151.147888 3082.979248 156.102814 2249.254883 157.101212 17589.623047 159.116592 7960.121094 161.131897 6650.31543 163.147797 5238.634277 169.100845 2264.683838 171.116592 8654.891602 173.13208 5459.662109 177.126312 2123.351074 177.162796 2081.097168 179.179657 3217.14502 183.115601 3169.592041 185.132019 4850.269531 187.147507 2833.990967 189.126968 2472.361816 189.164139 2697.446289 197.132446 5380.048828 199.148087 5174.430176 201.164047 3228.743896 205.194962 2824.995117 213.16333 4607.425781 226.913269 2290.837646 229.15834 3271.305664 230.575089 2242.731445 239.179504 4461.822266 245.225815 3258.864502 247.164886 1893.948608 247.241486 4979.768555 253.193985 3546.653809 261.257751 3327.915771 312.535522 1851.727539 325.287079 8148.92334 351.344208 1841.379395 355.296021 2655.723145 365.318909 27520.732422 383.329407 24683.322266 520.363403 6479.388672 520.419861 27233.353516 END IONS BEGIN IONS TITLE=CCMSLIB00017427325 PEPMASS=520.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-phenylglycine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(C(=O)O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H53NO2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(33(37)38)25-12-7-6-8-13-25)18-20-34(26,4)31(28)19-21-35(29,30)5/h6-8,12-14,23-24,27-32,36H,9-11,15-22H2,1-5H3,(H,37,38)/t24-,27?,28+,29-,30+,31+,32?,34+,35-/m1/s1 INCHIAUX=VYAMPHDWGXJLGI-GBIAQIAWSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427325 SCANS=828 53.039291 7694.231445 55.052631 5839.116211 55.055038 56078.355469 56.05019 13092.831055 57.070728 51642.886719 57.823669 71764.890625 65.039101 5497.914551 67.051651 5487.798828 67.054977 100346.796875 69.057877 5553.414551 69.07058 112373.0 70.065727 6060.54541 71.086258 58923.808594 77.039284 8586.301758 79.050194 5906.235352 79.054817 139444.84375 81.070473 530617.8125 81.074654 5680.036133 81.075523 7922.233398 83.081482 8091.262207 83.086082 124583.945312 85.101738 31911.707031 91.049141 7529.326172 91.054657 105327.5 92.547363 8399.351562 92.553642 22461.560547 93.064438 8906.619141 93.070343 220252.6875 95.049393 18294.466797 95.085953 463416.4375 95.091019 6926.335938 95.092239 8651.854492 96.081413 5284.523438 97.095711 5968.452637 97.101601 108426.640625 99.561348 3756.62915 104.049637 17386.296875 105.070152 266805.90625 106.065376 66260.070312 107.04245 6925.483398 107.049423 101339.445312 107.078323 6068.058594 107.085777 244217.671875 107.091476 4182.41748 109.101418 386876.21875 111.117081 80755.335938 115.054123 9781.086914 117.070084 27154.507812 119.076859 7251.876953 119.08564 260863.46875 119.091942 4217.16748 119.094566 5030.395996 119.540916 3951.962891 121.101288 209222.34375 121.108543 4211.612305 122.097366 4297.616699 123.116867 174763.34375 123.454781 4046.490234 125.132538 35552.675781 131.085434 53435.953125 133.085892 6583.130371 133.101059 259913.140625 135.04393 563915.1875 135.116699 519321.125 135.124496 9879.737305 137.132263 69546.664062 139.148575 4412.546875 144.080704 78593.460938 144.091339 3159.728516 145.101105 94523.3125 147.104507 8624.234375 147.116623 565975.3125 149.13237 254538.46875 150.055664 5957.813477 151.147919 54350.398438 152.070404 340549.46875 153.162827 4619.469238 158.108826 5323.214355 159.116699 99772.929688 161.132248 681455.9375 163.135117 7879.526855 163.147858 94523.3125 164.070236 4714.59082 165.163498 49389.359375 173.132263 69734.796875 175.147903 251515.265625 175.163452 9519.803711 177.163681 44737.019531 179.179321 45183.160156 186.137711 4899.872559 187.14798 73358.554688 189.163635 101926.929688 190.086014 253962.171875 191.179306 26712.294922 193.19516 50836.570312 197.176453 4758.064453 199.148987 7394.190918 200.157028 5584.749512 201.163437 113520.234375 203.179169 90752.890625 205.19487 45806.222656 207.210297 32567.451172 215.179077 141608.703125 217.194565 58017.683594 219.21051 57090.238281 221.226395 12501.160156 229.194824 66875.460938 231.210358 14823.588867 232.133194 9604.509766 233.225998 57848.808594 235.241821 7700.27002 241.195099 6255.321289 243.210327 119898.25 243.235107 6599.273438 245.225388 23231.347656 247.241837 41642.855469 255.209793 7182.308594 257.225891 86269.390625 259.241455 81175.875 261.256592 20671.560547 271.243561 8897.861328 273.256683 47285.625 275.272583 8772.847656 285.257538 11308.801758 287.272522 68260.9375 299.273193 14741.280273 301.289398 17922.267578 313.28772 20163.300781 327.304504 18106.833984 369.350708 804945.625 370.35202 9185.658203 372.35321 4407.694824 384.361664 5821.191406 386.379456 8388.098633 474.408997 16138.915039 520.414062 1339285.625 521.415466 6585.844238 END IONS BEGIN IONS TITLE=CCMSLIB00017427326 PEPMASS=496.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H53NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=BUSVYYKECRDCDP-LCAPWBFGSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427326 SCANS=829 53.417561 1735.409912 55.055161 10497.234375 55.15337 12189.55957 56.45245 1555.658813 57.070621 9183.668945 63.089581 1897.077637 67.05497 19567.587891 69.07061 19464.851562 71.08609 6727.004883 79.054741 9536.555664 81.070457 70051.4375 83.086082 31945.341797 85.101883 3495.278076 86.097183 2065.446045 87.414284 3568.039551 88.601486 1911.404053 89.060127 3648.138916 91.054863 1722.335449 92.551323 13980.801758 93.070358 23606.365234 95.085953 86218.90625 97.101479 22797.972656 105.07003 8869.142578 105.076553 1768.700806 106.07341 5722.835449 107.085747 36605.320312 108.01165 15410.640625 109.101433 74267.84375 111.117043 16991.869141 115.183434 2301.602783 116.070671 6723.833496 119.08532 4769.07373 121.101257 43109.949219 123.099564 2200.459717 123.108521 3862.293701 123.116867 39577.542969 125.132561 9518.572266 126.021942 323608.0 126.041237 2674.095215 133.085938 5732.391602 133.101151 5236.625488 135.116684 67814.820312 135.12645 4198.377441 137.132355 16193.59082 147.116776 11725.639648 149.122696 1642.650757 149.132309 75962.984375 151.148254 14065.90625 161.132629 16492.398438 163.134125 1761.577637 163.147797 43736.175781 163.160263 3006.363281 165.164017 10693.77832 175.148209 6867.74707 177.163269 17408.115234 179.179321 7138.720215 182.407867 2260.404053 182.940155 1963.252563 189.163696 18519.007812 191.179214 7933.07373 193.19545 6049.414062 203.178818 24196.558594 205.194977 8680.756836 207.210541 7888.756348 217.195023 13064.297852 219.210876 5485.766113 221.227325 2878.558105 229.156601 1966.481445 231.210754 5301.353027 245.226074 7736.492676 247.242081 4101.187012 257.225067 2223.764404 259.242249 3071.364258 261.257263 8855.475586 274.21524 2002.259277 275.272675 5170.942871 289.287933 3776.213867 291.244537 2971.408691 371.366516 45997.300781 381.350342 3127.751953 385.29425 2253.740479 447.11264 2116.702148 496.381165 245728.21875 496.466919 32499.044922 505.697418 2207.291748 END IONS BEGIN IONS TITLE=CCMSLIB00017427327 PEPMASS=502.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=BHFAQOFLCFORHF-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427327 SCANS=830 53.039471 12166.948242 55.05505 142256.28125 55.822189 14275.419922 55.824749 80233.023438 55.828911 277489.78125 57.070728 132755.203125 62.80167 6952.730469 67.051582 18005.369141 67.054962 280049.03125 68.050179 24214.576172 69.07061 285001.96875 71.082611 10091.03418 71.086227 134831.390625 73.56189 8927.848633 79.054832 147988.21875 81.070473 1073376.125 81.074493 11708.044922 81.075569 15319.472656 83.08609 581736.0 83.08963 7332.248535 83.091232 19368.5 84.748444 7549.792969 85.101753 76762.609375 86.060593 160714.5 86.096947 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134988.578125 177.163528 314307.8125 177.179077 16553.941406 179.179291 109873.195312 182.695755 7986.117676 189.163605 231136.296875 191.17897 100312.476562 193.194931 139544.890625 200.818085 9377.816406 203.17923 345248.65625 203.193497 8056.822754 205.194855 109372.234375 207.210327 132574.015625 217.194702 193207.015625 219.210342 114757.679688 221.226089 52072.253906 231.210571 90678.132812 233.226349 45012.566406 235.241196 21707.628906 243.210251 13849.066406 245.226242 115850.554688 247.24144 57476.859375 249.255753 9694.3125 258.894897 8066.961914 259.241425 63707.738281 261.257172 187593.625 275.272888 106746.484375 287.272614 18444.976562 289.287811 46732.0625 301.28775 18107.382812 310.54245 8569.873047 315.304291 31881.822266 329.317596 17558.023438 370.35614 12466.532227 371.366211 671931.8125 456.455811 51691.402344 502.465393 4893310.0 502.581024 42137.398438 502.613281 41040.898438 END IONS BEGIN IONS TITLE=CCMSLIB00017427328 PEPMASS=502.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=BHFAQOFLCFORHF-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427328 SCANS=831 53.039322 21087.197266 54.619801 15028.150391 55.05508 326959.0625 55.825951 70233.921875 55.828991 553977.625 57.070751 227353.0625 65.039543 23803.074219 67.054993 694526.5 69.070633 580016.1875 71.086227 280528.25 77.039421 19570.408203 79.050201 26681.244141 79.054802 385904.8125 81.070503 2193712.75 81.075546 31645.142578 83.086113 1142899.25 83.091164 43031.074219 85.101807 138740.0625 86.096977 4198606.0 91.054718 73447.070312 92.54866 93965.695312 92.555267 76242.710938 93.064468 42945.605469 93.070358 803366.4375 93.283478 17496.099609 95.049316 37420.007812 95.085968 3148553.5 97.101601 728917.25 105.070213 160962.640625 107.078453 41025.171875 107.085831 1216809.875 109.093597 42956.9375 109.101433 2527965.5 111.11702 519808.3125 119.08564 131988.453125 121.092323 46362.535156 121.101288 1445755.875 121.110413 38914.527344 121.676842 18079.517578 123.107529 38882.945312 123.11689 1301985.25 123.126122 42268.722656 125.132469 252718.640625 125.612694 32711.054688 132.093994 90416.882812 132.101852 5418029.5 133.101089 193180.203125 135.11673 1977706.25 137.132324 564770.8125 139.148026 45997.582031 147.116669 379189.125 147.456329 16879.685547 149.123016 43257.546875 149.132355 2316763.0 151.14798 419681.28125 161.132324 305252.4375 163.137711 14419.168945 163.147858 1461799.0 163.161697 39642.222656 165.163559 287392.65625 175.147934 216019.8125 177.163544 660927.3125 179.179184 195379.53125 189.163696 533185.0 191.179123 242775.09375 193.194992 336904.5 203.179245 656697.625 204.059677 18716.388672 204.203796 18307.052734 205.194855 241637.609375 207.21048 263220.15625 217.194717 391240.9375 217.214523 33280.691406 219.210327 178907.09375 221.226334 77782.585938 225.972717 18599.783203 231.210098 194406.6875 233.226547 110644.125 235.241562 50258.898438 243.211563 22424.820312 245.225571 182707.515625 247.240662 110034.226562 249.256851 42773.109375 259.241333 109529.875 261.257172 330861.03125 273.255341 23500.318359 275.272675 214421.765625 287.272278 30759.333984 289.287994 110634.015625 301.289062 50051.449219 315.30365 49558.949219 329.31955 23551.208984 371.329254 13375.304688 371.366333 1477533.125 371.435822 28284.404297 456.454681 75491.085938 471.888428 21834.673828 502.307739 73984.265625 502.337677 45973.214844 502.460907 10518892.0 503.466431 54334.609375 END IONS BEGIN IONS TITLE=CCMSLIB00017427329 PEPMASS=524.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=BHFAQOFLCFORHF-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427329 SCANS=832 50.327969 1637.296509 50.330238 1806.725464 55.055 2958.595459 57.860771 1874.086792 58.268261 3933.237305 58.271381 23982.203125 67.054901 8213.650391 67.409714 1814.486206 69.07061 8386.001953 70.367363 1818.429932 71.086113 3778.159424 74.838257 1642.157227 79.054848 5481.635742 81.070419 29248.242188 83.086159 15307.619141 85.102386 1929.44812 92.548363 7221.976562 92.554939 9907.632812 92.751961 1844.891602 93.070312 11255.503906 95.085968 38650.621094 96.089287 2187.713867 97.101723 8301.496094 103.720757 1753.269653 105.070038 2676.772705 107.08577 14374.854492 109.10141 33809.183594 111.117218 7627.566895 119.085373 1869.223022 121.101143 18732.599609 123.11689 17827.644531 125.132698 3684.271484 126.177391 2453.763184 133.101425 2669.319824 135.116653 31946.519531 136.0392 17753.142578 137.132645 8266.327148 147.117249 3947.532227 149.132324 31838.076172 149.142975 2365.939941 151.148376 10140.169922 154.049622 88901.5625 154.083527 15961.140625 161.132462 5505.005859 163.148087 18557.728516 165.163803 6327.478027 171.176849 1898.243896 175.148483 3981.138184 177.163559 9612.416016 189.16391 7859.822754 190.290588 2203.491211 191.178619 3210.700684 193.195267 4623.120117 203.180176 8309.753906 205.19545 5013.121582 207.211227 4131.844727 217.194977 4247.741699 219.211426 3482.387207 231.209991 2265.975586 245.227737 3591.315674 261.258942 6026.992676 275.273651 2584.635498 285.697296 2214.725342 289.291809 2530.557373 371.365723 31891.544922 386.22226 2089.318359 524.444153 459048.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427330 PEPMASS=482.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h20-25,27-30,34H,6-19H2,1-5H3,(H,33,35)/t23-,24?,25?,27+,28-,29+,30+,31+,32-/m1/s1 INCHIAUX=LGHNPRPASUMGHW-KVXNQRQISA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427330 SCANS=833 53.605042 16120.078125 61.354591 1405.390625 64.302742 1535.324585 67.054993 2481.668457 69.070557 5896.58252 69.6408 1728.460693 74.473679 1589.891602 79.054619 2609.998291 81.070473 7981.717285 83.060822 9188.551758 83.085899 4026.968994 85.470886 1579.041748 92.552841 8237.745117 93.070396 3898.59082 95.060837 56420.078125 95.086121 14835.011719 97.101891 1818.198975 105.070023 2624.111328 107.085907 4844.03418 109.101273 9286.870117 111.116882 2449.169434 112.081123 1564.342163 112.087143 67432.632812 116.070747 3083.466797 121.101303 5485.647949 123.116867 4536.930664 129.89122 2211.01416 135.116592 6504.973145 137.132492 3692.261475 145.101746 2781.834229 147.116547 2668.70874 149.132324 7234.624512 161.1315 2992.236084 163.148163 3542.708008 182.315353 1822.674072 255.209183 3313.590088 357.27597 2227.974365 482.299927 2943.973877 482.446075 315004.78125 503.154816 2366.274902 END IONS BEGIN IONS TITLE=CCMSLIB00017427331 PEPMASS=510.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H55NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28H,7-20H2,1-6H3,(H,32,33,34)/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=UOXNTFWLUYXEGR-WHCWVIOUSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427331 SCANS=834 51.109951 1521.956787 55.054932 9403.848633 56.707588 2729.251465 56.710609 31052.591797 57.070469 6972.259277 58.065941 11413.517578 60.309849 2311.079102 67.055061 16165.298828 69.067833 1627.371338 69.07061 17697.601562 71.086143 6638.816406 79.054863 10856.755859 81.065666 2640.07666 81.07045 54803.199219 83.08609 29012.123047 85.10183 3669.972412 89.059669 2523.82251 92.279518 2122.195068 92.550743 21224.167969 93.070267 21606.923828 95.079781 2687.44873 95.08593 82274.476562 96.995651 3616.434814 97.101532 20530.845703 102.450256 2059.799805 105.069923 4517.929199 107.085739 33825.433594 109.101387 66650.085938 111.116997 10965.404297 119.085426 2924.438232 121.101196 39198.128906 122.026917 7206.524414 123.116943 33042.46875 125.132858 3033.702637 127.59655 2837.275146 133.100815 5093.85791 135.116638 50875.792969 137.132507 11929.407227 140.015106 4676.44873 140.037369 757856.4375 147.116913 11147.755859 149.132294 51639.425781 151.147903 7720.316895 161.132187 10704.638672 163.147812 32000.570312 165.163666 6109.825195 175.147614 8030.915039 177.16362 8992.270508 179.179138 6605.597168 189.163422 16077.739258 191.179047 2420.512451 193.194992 6141.701172 199.370865 2379.027344 203.178787 12485.240234 205.194244 3605.496582 207.209946 4853.171875 217.194397 5635.044434 219.21022 4341.842285 231.210938 3666.850586 235.242401 2331.284424 245.227661 2769.263184 259.240234 3734.170898 261.256744 3846.026123 275.271606 3431.491211 310.592743 2153.477539 315.302246 2412.329834 319.937561 2408.080078 371.366455 24872.953125 505.904205 2289.385498 508.80954 2453.184082 510.396271 579794.4375 510.553375 4894.233398 END IONS BEGIN IONS TITLE=CCMSLIB00017427332 PEPMASS=527.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H55NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h21-28H,7-20H2,1-6H3,(H,32,33,34)/t22-,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=UOXNTFWLUYXEGR-WHCWVIOUSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427332 SCANS=835 55.054901 4407.101562 56.707649 2903.253906 56.710609 32098.96875 57.070438 3131.825684 58.065929 4115.263672 59.334461 1764.595337 67.054848 11161.541992 69.070374 8770.482422 71.086067 5818.379395 79.054787 5053.623047 81.070503 37434.417969 83.086037 16673.388672 92.552452 9289.868164 93.070251 11829.438477 95.079887 2549.464844 95.085968 53928.902344 97.101608 9576.588867 105.069893 2372.386719 107.085518 18513.029297 108.510002 1941.353882 109.101387 44462.703125 111.11705 6226.321289 120.093613 1948.211426 121.101318 23916.501953 122.026993 2696.005615 123.116798 17175.332031 125.132584 2784.653564 133.101242 2122.813721 135.116898 30260.46875 137.132431 7374.43457 137.551208 2116.369873 140.015045 2772.501953 140.037415 494638.15625 147.116776 8623.853516 149.13237 33269.234375 151.147644 4060.109619 161.131882 7316.196777 163.147964 21997.023438 165.163467 3274.234619 175.147736 5877.730469 177.163635 8266.251953 179.179459 4253.118652 189.163254 9607.642578 193.194794 2970.27002 194.037384 2578.477539 196.033615 1896.476807 203.179245 10541.339844 205.194275 3143.084229 217.194321 4188.95459 219.210938 3426.669922 231.210327 2601.133545 261.257416 3870.635254 369.350433 3874.455322 371.368073 12721.875977 420.911591 2360.656738 498.623352 2292.634277 510.396484 614424.8125 516.439941 2629.823486 527.420959 3166.06665 545.223145 2100.356689 END IONS BEGIN IONS TITLE=CCMSLIB00017427333 PEPMASS=508.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZXXNRTBFBVQOBA-XWUVXGAISA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427333 SCANS=836 50.01609 11187.162109 53.03933 17571.363281 55.052681 19204.65625 55.055069 216796.828125 56.489792 30160.298828 56.491329 97334.710938 56.494411 809145.3125 57.070709 146692.359375 59.490189 9227.176758 64.185333 11736.957031 65.039177 16803.638672 67.05497 404692.875 69.066818 12795.067383 69.07061 305694.65625 71.083237 14442.842773 71.08625 157380.90625 74.786774 11828.532227 76.39267 10167.344727 76.719727 10179.208008 77.039078 26378.740234 79.054817 213646.875 81.070473 1259374.375 81.074463 14983.664062 81.075592 20446.671875 83.086067 713927.9375 83.091164 26318.492188 85.101677 56003.410156 91.054649 222930.328125 92.550438 75087.617188 93.07032 759211.4375 95.04969 84138.8125 95.085953 1883781.375 97.10154 364321.5 103.054573 205804.640625 105.04493 27439.695312 105.070236 90951.132812 107.078323 16246.650391 107.085808 721618.5625 107.091347 15613.336914 109.101402 1376586.75 111.117073 230943.671875 119.085663 95117.648438 121.046677 64487.320312 121.050377 46453.777344 121.064873 8968865.0 121.08284 65224.9375 121.101143 751793.75 123.107643 25852.689453 123.116829 673998.1875 123.126152 14239.606445 125.132477 99654.757812 127.10965 27981.224609 130.283737 11852.079102 133.10112 117196.304688 135.116669 1000203.375 136.075623 49068.863281 137.132339 271374.5625 138.091156 1376201.0 147.116684 184299.71875 149.123459 23922.164062 149.132309 1104808.625 151.147858 151980.703125 160.299011 13467.1875 161.132339 163554.15625 163.133804 21544.703125 163.137222 13628.398438 163.147812 655305.3125 163.161819 22393.208984 165.16362 110255.335938 170.399628 12034.973633 175.147903 128619.203125 177.163467 245341.734375 179.17923 82274.570312 189.163437 235689.8125 191.179001 89313.320312 193.194992 95921.203125 203.179306 305950.8125 205.195618 72206.3125 207.210739 86832.78125 217.194702 187584.703125 219.210754 49409.441406 221.226273 30498.277344 231.210602 81525.742188 233.226089 32165.830078 235.241592 24123.46875 245.225342 58679.667969 247.241776 58106.191406 259.24173 40857.886719 261.256897 117168.359375 275.272461 73697.960938 289.28717 39402.253906 301.288879 14696.716797 315.304474 18468.283203 329.318665 14504.517578 371.366089 319934.5625 388.393311 54772.066406 508.29187 86364.210938 508.325226 52695.042969 508.450531 14939983.0 508.57132 83865.242188 508.606995 94163.335938 END IONS BEGIN IONS TITLE=CCMSLIB00017427334 PEPMASS=595.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H54N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9-10,14,20,22-23,26-31,37,39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1 INCHIAUX=RTDMKPRNPZKTNG-KJODFTMYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427334 SCANS=837 53.493839 1902.699097 53.7841 1805.039673 55.054951 7150.466797 57.070549 6178.524414 57.647709 1723.042847 67.054932 15474.762695 69.07061 16358.861328 69.44101 1864.657349 71.086014 6593.280273 79.054779 14347.553711 79.800529 1789.162231 81.070427 42123.816406 83.086067 20204.728516 85.101807 5433.643555 89.316628 1944.54541 91.054657 14268.46875 92.547218 5286.264648 92.553352 21218.941406 93.070358 27548.285156 95.085899 61318.882812 97.101486 15743.376953 105.070129 36025.488281 107.085777 35465.5625 109.101418 61470.007812 109.107422 1535.382935 111.117088 14146.505859 114.302788 2135.055664 119.085609 36918.699219 121.101257 36306.570312 123.11692 28010.601562 125.13237 6038.630859 131.08551 5667.779297 133.10112 43305.0625 135.106293 3202.483398 135.116699 74305.734375 135.124863 1686.005615 137.132126 11765.754883 145.100677 11181.740234 147.116577 98364.28125 149.132263 49832.195312 151.147873 5406.461914 155.117752 12786.657227 156.121063 3190.89209 159.116592 18533.253906 161.121246 2556.101074 161.132172 117179.195312 162.13591 6168.309082 163.147583 14864.589844 165.16362 8959.359375 172.143738 3635.558594 173.132462 9735.356445 175.147827 52767.605469 177.163574 7918.864746 179.179291 10060.240234 181.060989 3939.354004 187.1474 12313.479492 189.163589 17908.314453 191.179901 3438.923828 193.194473 8969.257812 199.149582 2615.049316 201.163345 18711.560547 203.17897 16667.382812 205.194885 7646.0625 207.209885 4335.73584 215.178909 26669.697266 217.194778 12270.539062 219.211014 11611.451172 227.065552 3059.5896 229.194122 14055.698242 231.210022 3382.945312 233.225739 16045.777344 243.210312 22448.365234 245.226822 4257.893555 246.185196 2974.73999 247.189468 4257.296387 247.219803 2425.813965 247.240936 12655.299805 257.226593 14831.633789 259.240906 17247.701172 261.257629 5409.44043 261.619446 2254.225586 273.257385 8988.28125 274.561096 2432.883789 287.272552 12252.295898 313.288055 2851.422852 347.096405 2783.421875 360.263977 7293.343262 361.265717 8234.831055 369.350586 172012.5 370.352478 2633.098389 585.163147 3151.605957 END IONS BEGIN IONS TITLE=CCMSLIB00017427335 PEPMASS=595.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H54N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9-10,14,20,22-23,26-31,37,39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1 INCHIAUX=RTDMKPRNPZKTNG-KJODFTMYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427335 SCANS=838 52.654881 2148.851562 53.733608 2241.252686 55.055092 15132.884766 57.070782 15750.765625 60.010159 2076.802734 66.156578 13435.045898 67.054977 35547.945312 69.067268 3380.725342 69.07061 44014.621094 71.086189 17234.851562 74.991211 2095.431641 79.054779 37435.007812 81.063393 2811.612793 81.065643 6264.377441 81.070488 180970.65625 81.074387 2389.549561 81.583023 2122.325684 82.552498 2337.95752 83.081497 3345.774414 83.086159 52036.183594 85.043327 2593.482178 85.101768 9401.612305 85.927544 2097.938965 91.054703 38401.308594 92.550957 17908.121094 93.07032 81795.046875 95.049454 7554.760254 95.079712 5715.857422 95.085938 155950.921875 95.092438 2694.608643 97.096397 3480.518311 97.101639 33261.511719 105.070168 102539.242188 107.085793 102464.585938 109.10141 112471.304688 109.108887 4808.175293 111.117104 32847.445312 117.045151 4086.98877 117.069923 7802.458496 119.077133 2463.586914 119.085632 95082.820312 121.101196 72981.25 123.116867 51917.347656 123.12513 4578.458008 125.132553 16258.880859 125.925507 2452.503906 128.262772 2710.479248 131.085297 19742.716797 133.10112 93497.078125 135.055542 4417.066895 135.101379 3487.848389 135.116714 208684.921875 136.039566 3109.622314 137.132324 20534.039062 145.101074 39388.59375 147.107773 2944.750977 147.116653 156924.03125 147.128799 5308.59668 148.039139 7116.910645 149.123383 1456.942017 149.132355 84339.140625 151.147949 18252.140625 152.034042 74910.0 155.117615 13204.808594 156.121796 3807.867676 159.11676 39094.835938 161.132263 255692.9375 162.136063 4501.139648 162.809113 2633.80957 163.147919 34473.421875 164.034271 7086.952637 165.163345 13095.791016 168.028809 23037.03125 172.143967 4686.44873 173.132339 24170.945312 175.147827 85865.6875 177.163254 12589.4375 179.179123 11567.706055 181.047501 2112.194092 181.060455 142497.0 187.147995 28968.140625 189.163666 41289.894531 191.17981 10963.506836 192.779556 2657.85498 193.194641 16552.722656 199.04007 2372.233398 201.163559 39819.773438 203.179535 30263.755859 205.194611 15024.850586 207.210892 14701.40332 210.039795 12040.569336 215.179428 48367.820312 217.194962 17757.662109 219.07605 50289.128906 219.210312 18972.291016 221.227081 3580.762695 224.517746 2678.661133 227.065872 84672.421875 227.089569 3159.743896 229.194458 23450.535156 231.210846 5788.931152 233.09111 3542.248779 233.2258 25743.90625 243.210693 38519.386719 245.22699 9521.801758 247.187637 2674.749756 247.241943 15495.629883 249.822586 3106.826172 255.210739 3007.723633 257.225311 29437.638672 259.24176 24284.453125 261.257446 7257.656738 265.052612 5120.855469 265.081421 119823.8125 271.240479 3520.496582 273.258362 11588.758789 279.09671 6905.354492 285.257294 3913.81958 287.27243 25627.484375 301.287598 5156.603516 307.12915 4253.304688 313.28949 7549.528809 327.304108 12009.691406 360.263397 4898.889648 361.265808 5607.96875 369.313416 4562.091797 369.350677 291685.46875 370.354279 4251.049316 382.931396 2836.199951 420.65329 3495.423584 474.376404 5901.281738 510.477142 2723.548584 595.409302 286485.3125 596.414673 9845.693359 END IONS BEGIN IONS TITLE=CCMSLIB00017427336 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=KKYPJTVWYHKAQO-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427336 SCANS=839 50.537701 1892.341919 55.055069 2369.889404 56.263081 2954.623047 56.26606 30542.347656 57.07058 5169.293457 60.82888 22189.568359 63.89481 1858.527954 67.054993 2827.380371 69.070412 8780.695312 69.152687 1871.197632 70.713516 1907.380981 71.086014 4146.642578 79.05471 8442.219727 81.07045 56935.117188 83.085907 9508.255859 85.101357 2806.25415 88.22934 1913.514404 91.054459 9048.414062 92.347321 1925.738159 92.550758 10055.976562 93.070312 19628.232422 95.079948 2507.0271 95.085983 39423.074219 97.101486 6062.339844 105.070259 14588.841797 107.085861 19118.445312 109.101357 21342.583984 111.116966 4229.181152 117.069656 13444.478516 118.065071 5489.216797 119.085457 14198.964844 121.101219 14382.458008 123.116676 12109.633789 131.085129 5821.484375 132.080856 9375.018555 133.101028 18756.103516 135.116776 18493.699219 136.036514 7991.04541 137.132126 3980.955078 138.052353 364981.1875 143.0728 6117.299316 144.056992 4667.424316 144.080597 645367.125 145.065094 2894.303223 145.101196 5903.646484 147.116745 25597.152344 149.132431 16130.773438 151.148026 5201.929688 157.573975 2167.048096 159.11644 12424.819336 159.187363 2233.921143 161.107132 18054.349609 161.132233 24997.671875 162.019089 5511.966309 163.147537 6153.277344 165.163666 3914.293213 173.132233 5898.50293 175.147705 15186.8125 187.147247 5124.025879 189.163254 8860.026367 201.163834 8111.00293 203.17923 8042.540527 215.178986 11072.064453 217.195389 5840.461914 219.211227 2571.554688 229.194717 4419.945801 233.226212 3807.042725 243.209671 6190.793945 257.225708 4548.585449 259.241791 3629.424072 273.256653 3627.613281 278.684875 2415.976074 287.273682 5429.708496 367.333527 3753.756836 369.350861 27985.140625 385.346558 7952.862793 398.377533 7338.140625 416.387695 134063.703125 461.920807 2633.340576 478.403198 2949.611084 482.941711 2588.671143 506.395782 550188.3125 506.549286 3811.392334 530.436096 5068.96582 547.370483 4910.643066 547.460999 392694.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427337 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=KKYPJTVWYHKAQO-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427337 SCANS=840 52.46442 2126.591309 55.055 3188.082031 56.2631 5105.815918 56.266071 23898.314453 57.070541 6271.652832 58.48064 1745.994873 60.825581 2848.717041 60.828899 26014.261719 65.43232 2051.591797 67.054787 7825.088379 68.050056 2540.65332 69.070663 11550.172852 70.06601 11338.625 71.086143 4550.376953 79.054741 7307.220215 81.07045 52410.460938 83.086021 10050.813477 86.2313 2000.459595 91.054626 9147.926758 92.550697 15330.310547 93.070229 15857.783203 95.085991 37025.265625 97.095734 2545.037354 97.101257 11019.824219 105.07016 22560.535156 107.085716 25931.029297 109.101387 26116.462891 110.09639 7091.155762 111.117264 5426.415527 117.070137 17607.556641 118.065262 9261.116211 119.085548 19998.689453 121.101189 18093.914062 123.116608 12517.553711 125.132477 2991.079346 131.085388 8685.675781 132.080765 10231.669922 133.100891 26218.927734 135.116852 30281.703125 136.037415 4124.731934 137.13208 5107.475098 138.041473 4969.435547 138.052353 244697.921875 143.07283 10392.575195 144.080597 739396.8125 145.083252 13324.958984 145.100998 10703.664062 147.116486 29602.503906 149.132584 10825.926758 155.060394 2962.770996 157.100632 2902.217285 159.091766 2789.948486 159.116882 19186.636719 161.106812 10745.975586 161.132233 30775.636719 162.109863 3272.812012 163.148071 6064.312988 173.132507 8258.867188 175.14743 13160.267578 177.163956 2690.801758 178.159286 2187.726807 179.178955 3987.319824 187.147995 9944.242188 189.163834 6254.794922 193.195404 4864.355469 199.123291 4295.92041 199.14798 4028.702881 201.163406 8705.038086 215.052216 2578.54834 215.179184 7986.040527 217.192993 2638.72583 220.904144 2566.434814 229.195328 5936.650879 233.225311 4869.253418 241.19371 2911.779297 243.211182 3452.782471 247.242249 3623.352783 257.229095 3400.593018 273.257599 3524.987793 285.797699 2509.800537 327.813599 2715.118164 341.318054 13021.626953 367.33493 14038.981445 369.351318 16067.416016 386.377625 5249.550781 398.336639 3425.184814 398.377075 277148.71875 404.388275 2615.131836 416.332428 3275.690186 416.387665 77226.007812 478.401031 2711.242676 506.395721 453682.6875 512.420837 3581.54834 529.451416 51633.132812 547.460876 474680.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427338 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NOCC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-30(34)36-39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H,37,38)(H3,34,35,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=KKYPJTVWYHKAQO-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427338 SCANS=841 55.055119 17221.720703 56.2659 7698.03125 57.07056 12529.671875 60.82542 13209.407227 60.828892 125402.078125 65.039528 3952.700928 67.054977 32026.738281 69.070679 26979.662109 70.062279 4299.592285 70.065857 79337.171875 71.086037 14882.923828 79.054893 19176.199219 81.065598 8289.755859 81.07045 172787.890625 82.073662 7556.183105 83.081459 4684.583008 83.086121 54844.132812 85.101738 9104.544922 91.05471 17959.873047 92.549217 24217.162109 92.555763 10676.699219 93.070351 58899.816406 95.049316 3573.590576 95.079803 6265.12207 95.085953 196429.1875 97.101662 35800.738281 98.112457 3356.696045 105.070236 42684.925781 107.078484 4263.617188 107.085808 89182.679688 109.101433 129123.34375 109.109169 5257.84375 111.117081 34226.519531 112.112396 3786.008301 115.05442 67889.296875 117.057503 35451.074219 117.069962 7904.718262 118.06543 5188.098145 119.085587 35057.9375 121.064629 4336.083008 121.101303 98109.273438 123.116882 71140.578125 123.126053 4530.227051 125.132553 11187.425781 130.064713 8975.766602 131.048645 5478.102051 131.085861 4556.768555 132.065781 8057.614258 132.080719 159607.0 133.05423 6498.280273 133.064682 28419.779297 133.10112 35764.863281 134.059982 56432.207031 135.106171 5833.94043 135.116714 151536.375 136.862701 4520.070312 137.132324 28150.589844 138.052368 115641.671875 142.064987 27068.964844 143.072693 11429.757812 144.080475 10627.954102 145.085922 3358.950928 145.101135 13867.993164 147.116577 63541.558594 148.075409 48479.324219 149.12001 3868.153564 149.123459 2346.52124 149.132278 105710.367188 149.141937 3729.921875 151.147705 20860.412109 153.226288 3564.300049 159.067642 20313.576172 159.116974 12167.152344 160.047775 28644.103516 160.053497 20230.974609 160.07547 4065748.0 160.097519 24978.871094 160.103027 30079.326172 160.110748 9392.335938 160.118683 6182.906738 161.061172 4059.646484 161.078629 19395.136719 161.132233 113187.015625 163.147797 62687.265625 165.163589 11529.391602 173.13269 11705.791992 174.091339 10366.042969 175.14801 45358.847656 177.101974 54368.878906 177.163223 30274.580078 179.180054 7610.343262 187.148117 8509.46582 189.163483 26213.160156 191.179184 12655.085938 193.195129 20882.46875 201.163086 17354.222656 203.179886 28723.09375 205.195007 12720.631836 207.209915 15080.316406 215.180252 20229.306641 217.194473 19728.900391 219.21019 14708.368164 224.706284 3902.602783 229.195007 12298.419922 231.210449 6800.205566 233.225906 9766.430664 243.211197 16154.901367 245.225418 7515.341797 247.241394 10079.288086 257.225616 12592.347656 259.242157 11919.975586 261.256805 15761.823242 273.256958 7359.109375 275.27298 6515.164551 287.271118 7461.275879 313.287292 4075.805908 369.350586 85232.03125 370.355927 4967.507324 371.365051 34188.53125 388.392792 14951.783203 400.392944 1031426.6875 414.408081 6505.55127 506.394653 143919.109375 530.432617 11119.09375 543.342102 4490.431152 547.460876 2274288.75 547.635803 14449.72168 END IONS BEGIN IONS TITLE=CCMSLIB00017427339 PEPMASS=508.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=BWMVNLQLNIHYRU-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427339 SCANS=842 52.528069 1470.737061 55.05497 3845.304688 57.07053 2558.774902 62.07917 1611.786011 67.05471 6224.742676 69.070396 6334.164551 71.086067 5288.870605 79.054703 6209.410645 81.070374 19092.226562 83.085892 11030.816406 85.101593 2722.310791 89.154343 1797.483887 91.054581 6631.431641 92.554237 6210.437988 93.070122 11926.055664 95.085876 32721.542969 97.101479 9189.123047 105.070152 17446.568359 107.085533 14882.561523 108.293449 1962.549805 109.101379 33633.921875 111.116676 5489.171387 119.085518 16793.984375 121.064491 3759.519531 121.101196 18676.042969 123.116821 13684.805664 124.409332 2088.502686 125.131638 2245.544434 133.100906 20315.425781 135.116638 30964.234375 137.131882 3481.969971 140.037308 257030.171875 145.100876 7627.646484 147.116592 57008.683594 149.132278 27653.228516 151.148178 4976.236816 159.116867 8139.793945 161.132141 45795.269531 163.147827 7330.913086 165.163025 5008.652832 173.132385 5438.311035 175.14769 20000.162109 177.162796 3197.872803 179.179428 4640.368652 187.148407 5612.45166 189.163605 8747.484375 191.177734 2173.614746 193.195435 2637.345703 201.163452 8591.72168 203.179382 7290.618652 205.194809 5226.434082 207.210236 3032.366699 215.17894 11770.084961 217.194672 4120.380859 219.209946 4308.443359 225.501785 2227.386963 229.194351 7279.189941 233.226456 6185.25293 243.20961 10351.740234 245.226593 3198.38623 247.241486 4758.820801 257.225677 7937.046387 259.241364 8435.796875 273.256104 3072.090576 281.746246 2309.177734 287.272736 4721.888672 369.312714 1609.110596 369.350128 78095.859375 508.381805 13506.516602 END IONS BEGIN IONS TITLE=CCMSLIB00017427340 PEPMASS=508.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=BWMVNLQLNIHYRU-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427340 SCANS=843 52.19376 1741.592529 55.05529 5487.446777 56.484051 5441.104492 56.487148 16882.578125 56.490452 11812.086914 56.492229 2798.346191 56.494732 4611.915039 57.071072 5968.064453 58.06625 5801.736816 58.624592 1810.533447 60.545231 1988.658691 67.052231 2291.2771 67.054893 12424.539062 68.06945 1874.769287 69.070602 14091.845703 71.086403 5791.236816 72.543839 1763.535889 79.055183 7576.182617 81.07045 46970.375 81.074944 3026.671143 82.065948 3730.411377 83.085983 12364.291016 83.437851 1981.61084 85.102081 2179.107178 85.713364 1916.314453 91.054482 9696.586914 92.548233 5067.418457 92.55468 7931.811035 93.070312 23594.033203 95.050171 2614.366943 95.085968 64187.929688 97.10183 11858.546875 105.070107 27479.378906 107.085793 22655.859375 109.10141 46237.03125 109.10817 3447.190918 111.117332 8160.724121 119.085587 22840.617188 121.064873 46991.300781 121.072853 3573.918457 121.101303 24435.685547 122.027298 5984.968262 123.11689 23290.269531 125.132751 3786.558105 131.08548 4433.236816 133.101074 23377.349609 135.116623 44774.90625 137.132523 7746.054199 138.021744 10307.699219 138.052399 5469.816406 138.091415 10914.59082 138.100494 2086.155762 140.037369 440232.71875 145.101166 9415.168945 145.528336 2019.842041 147.11673 57014.277344 149.132446 28073.757812 151.147736 5049.901855 159.116394 9156.443359 161.132278 48531.292969 163.147675 11218.704102 165.163147 5472.35791 173.132111 6236.873535 175.14772 19591.474609 177.162689 6148.991211 178.052902 119655.429688 178.066208 1493.85791 179.179153 3070.678467 187.147537 5897.753906 189.163193 8667.353516 193.19487 3854.037842 201.162491 6511.40918 203.178452 8202.012695 205.193634 4763.071289 207.210205 2735.775391 215.178116 9280.977539 217.194031 4986.48877 219.209549 4114.050781 229.194199 5252.497559 233.225327 2976.787109 243.208878 5724.555664 257.223511 5667.370605 259.239807 5869.33252 287.270844 4076.60498 369.349884 33787.375 371.362335 3025.055176 440.418243 3200.100342 495.438293 2241.323242 508.377075 324903.25 508.529602 3724.093018 508.561157 7492.39502 END IONS BEGIN IONS TITLE=CCMSLIB00017427341 PEPMASS=559.493 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=homoarginine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(CCCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H62N4O2/c1-22(2)9-8-10-23(3)27-14-15-28-26-13-12-24-21-25(16-18-33(24,4)29(26)17-19-34(27,28)5)38(32(36)37)20-7-6-11-30(35)31(39)40/h22-30H,6-21,35H2,1-5H3,(H3,36,37)(H,39,40)/t23-,24?,25?,26+,27-,28+,29+,30+,33+,34-/m1/s1 INCHIAUX=QTISFQJOQISTJT-VOJZOLORSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427341 SCANS=844 54.527672 4053.096924 55.055038 40001.058594 55.495369 4201.229492 56.446468 5721.725586 57.07066 29390.513672 57.278111 5372.61377 58.966301 4289.23584 60.056469 49060.917969 61.431728 4495.271484 62.1605 8394.837891 62.162361 46999.996094 62.165932 322348.6875 67.054962 77686.742188 69.070557 59617.558594 70.065689 11166.744141 71.08622 28903.244141 73.064262 9302.375977 75.373573 4139.983887 79.054947 38722.699219 81.06559 7290.364258 81.07045 219095.921875 82.065559 7741.097168 83.081467 8211.641602 83.086121 109362.03125 84.081299 860009.1875 85.065262 89302.742188 85.101517 9941.722656 86.096916 275420.8125 91.054688 13070.283203 92.548981 21558.1875 92.555382 11788.681641 93.07032 70414.609375 95.04937 8209.396484 95.079773 11072.197266 95.08593 299966.25 95.092339 6817.561523 97.076424 13006.648438 97.101517 59348.984375 97.500099 5686.524414 99.092148 9512.699219 102.091766 30501.984375 105.07 13735.259766 107.085716 116137.203125 109.076263 11522.458984 109.101402 231972.375 109.109123 8945.543945 111.091888 69500.148438 111.116821 38502.390625 112.075897 98682.320312 113.060158 5597.904785 114.091423 5871.861816 119.085663 13811.901367 120.225952 4968.45166 121.101257 128868.617188 123.11676 91492.78125 124.086807 8092.965332 125.132591 16656.033203 126.102562 289933.875 127.086678 38205.578125 128.118149 404425.34375 129.102188 87605.734375 130.078613 5438.728027 130.086151 279214.78125 130.095886 12426.75 133.101166 15781.754883 135.116653 135512.953125 135.126389 8907.989258 136.086746 40923.433594 137.070847 11849.503906 137.132599 33183.613281 139.870468 12132.458984 144.089844 17198.958984 144.103683 41216.324219 144.112946 2484560.25 145.144409 56204.136719 147.116531 42561.242188 149.132172 164942.203125 151.148193 23914.263672 154.09726 93988.546875 155.080917 25148.849609 161.132263 32752.636719 163.147751 93607.515625 165.163818 14501.518555 172.092255 13345.143555 172.095535 6617.157227 172.107666 425430.28125 175.148163 22175.535156 177.163483 30597.449219 179.179108 10492.394531 188.126648 10508.889648 189.116531 7731.967285 189.120728 5154.175781 189.134293 319514.375 189.163437 27130.609375 191.179382 12307.311523 193.195465 10240.756836 203.179382 33992.046875 205.195038 10802.193359 207.210602 22364.962891 217.195435 26006.958984 219.210236 8115.483398 221.22934 6014.755371 231.209381 7327.452637 245.225906 8611.294922 247.241821 9798.519531 251.140518 5540.530762 259.242706 9407.487305 261.257416 19271.634766 275.273895 12553.766602 275.787048 6112.491211 289.290985 9521.935547 371.365204 38514.296875 454.440216 5857.910645 456.455902 84365.609375 470.435822 5962.861816 498.47583 19208.927734 499.461334 57410.996094 500.445557 45082.765625 515.503662 120682.453125 517.47168 13512.370117 523.475037 17083.882812 541.476501 7059.612793 542.46814 59009.785156 559.311951 40274.347656 559.348694 30088.505859 559.493225 6022443.0 559.632996 30237.175781 559.674011 42976.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017427342 PEPMASS=545.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=ZUSCNYWBBSUWEK-IMPCSGLPSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427342 SCANS=845 51.267941 1873.311646 51.427471 2247.661865 53.039558 3415.887451 55.055061 13611.339844 57.068001 3777.212158 57.070641 17280.5 60.605011 7330.769043 64.572701 2310.59375 65.039291 2799.083008 67.054947 47638.742188 67.058434 1430.82605 69.07061 36365.917969 70.535393 2345.290283 70.622711 2285.848389 71.058098 2105.497314 71.086243 24662.615234 79.054848 60900.792969 81.060547 5115.34668 81.070473 795422.3125 81.074089 16738.318359 83.086128 46772.140625 85.101807 18892.216797 91.054626 37667.554688 92.553032 17737.107422 93.070343 103566.875 93.07608 5752.252441 95.049583 9832.020508 95.076973 3681.563232 95.085953 174288.828125 97.101593 40644.835938 105.070122 94701.53125 107.078323 4325.058105 107.085777 104204.1875 109.101418 132866.203125 111.116943 42872.496094 115.054367 9278.472656 117.057373 6879.412598 117.070351 8668.329102 119.085609 80018.148438 121.092537 3300.331787 121.101227 85379.945312 123.116867 72327.140625 125.132423 22319.583984 127.148277 2564.141113 131.085739 13097.701172 132.080795 30160.712891 133.065247 4794.909668 133.101151 93103.640625 133.111221 4618.123535 135.116699 125649.914062 137.132339 31474.65625 139.147842 3462.523438 142.064941 6736.941895 143.072845 4345.260254 144.080551 42406.039062 145.100952 32564.78125 147.116653 194584.109375 148.075394 8272.616211 149.123459 1608.795654 149.132278 109247.601562 149.144318 3275.702148 151.147919 22796.990234 159.067642 6956.716309 159.11673 39565.195312 160.047882 11837.765625 160.054642 9936.102539 160.065567 30091.941406 160.075455 1601242.375 160.102997 9808.583008 161.132217 159629.15625 163.147903 41628.25 165.163406 24155.425781 173.132065 27289.234375 174.091049 36392.625 175.136032 2065.705078 175.147827 109829.96875 175.163391 3301.652344 177.101959 244443.703125 177.16304 20655.144531 179.179077 21332.015625 185.132645 2681.543945 187.147949 31707.376953 189.163498 62763.652344 191.179199 9650.101562 193.194656 24850.279297 196.523895 3096.950439 201.163498 43900.75 203.179077 61836.789062 205.194641 18929.996094 207.210495 17181.771484 215.179077 58747.238281 217.194321 26095.904297 219.210312 24546.980469 221.226334 3623.148438 229.194473 46378.179688 231.211182 7676.504883 233.225601 25693.539062 235.241425 4888.963867 241.194641 4828.756348 243.20993 74498.859375 245.226212 11454.918945 247.241043 16565.695312 257.225739 35660.546875 259.241516 33289.894531 261.257233 8526.765625 271.241913 4752.133789 273.257263 29267.564453 275.273529 4036.828369 285.257538 5483.998535 287.273102 39177.910156 299.272583 9005.956055 301.288452 26221.761719 303.303558 3756.800049 313.287415 11959.44043 369.301697 5906.671875 369.350616 413862.78125 384.359741 12464.182617 396.359772 4353.830078 398.377136 11635.84375 414.370728 8148.827148 487.429932 3492.037109 527.435669 12538.44043 528.418457 23737.787109 545.359863 3920.737793 545.444397 146209.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017427343 PEPMASS=545.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=ZUSCNYWBBSUWEK-IMPCSGLPSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427343 SCANS=846 51.778591 2587.259766 55.054901 9971.995117 57.070751 15377.300781 60.604622 3972.848145 67.05497 29361.203125 69.070602 33070.070312 71.086151 17111.664062 72.243523 2034.390625 77.039467 2557.55542 79.054863 19143.708984 81.070473 89472.21875 81.912811 2401.025391 83.086037 35541.972656 85.1017 9029.397461 91.054619 31958.0 91.162987 2535.078857 92.550827 26211.775391 93.070328 43357.144531 95.049332 4130.874512 95.079842 3098.417236 95.085983 107186.890625 97.101593 30834.0 100.328957 2133.745361 104.30117 2221.869141 105.045059 2537.578369 105.07019 105512.234375 105.076637 2552.190918 107.085808 64877.761719 109.064903 3341.654297 109.101463 59859.777344 111.117012 26865.158203 115.054672 5545.655273 117.057564 3116.48584 117.069977 58698.863281 118.064888 6054.285156 119.085564 43505.425781 121.101357 46448.253906 123.080544 7421.666016 123.116707 31316.253906 125.096313 2477.600586 125.132561 10892.789062 129.069855 11096.992188 130.077057 2840.803223 131.076019 4596.560547 131.08551 60897.769531 132.080719 8434.549805 133.101074 105245.0 133.111252 4457.825684 135.11676 44190.878906 137.132416 14097.568359 143.072708 11983.993164 143.085449 17187.041016 144.056992 16056.702148 144.061752 12415.581055 144.080643 2325939.25 144.09906 9133.268555 144.104263 16151.648438 144.111053 7094.882324 145.08432 17423.771484 145.100998 103056.078125 145.112015 5718.98291 147.116562 65441.394531 149.132309 38129.21875 151.147781 9910.379883 155.05925 2965.140625 157.100815 35939.824219 159.09079 4132.516602 159.094467 4591.441895 159.116653 204202.765625 160.075378 36843.582031 161.107117 413687.125 161.131439 56478.335938 163.111694 4832.791016 163.147858 13276.303711 165.163757 10661.711914 171.116608 16034.808594 173.132339 67552.085938 175.148254 20227.298828 177.12767 8850.921875 177.163528 8196.076172 179.17868 9083.147461 185.132629 26242.666016 187.147812 45500.578125 189.163742 14281.442383 191.142975 5085.817383 191.179199 7622.832031 193.194931 13737.742188 197.132034 3331.191406 199.14772 35748.789062 201.163513 48941.757812 203.179535 8520.848633 205.194901 16028.78125 207.210632 8847.950195 213.163269 50200.511719 215.179047 26410.390625 217.158752 5082.408691 217.194443 8466.839844 219.210327 13059.75 222.126373 3218.378906 227.178864 23078.197266 229.194733 7135.998047 231.174088 4017.42627 231.210312 5393.747559 233.226456 13177.758789 234.12709 4829.3125 241.194824 39990.902344 243.210007 4510.112793 245.225723 13364.105469 247.241791 14892.756836 253.194519 4201.434082 255.209961 26814.177734 257.225525 10737.492188 259.205017 2841.602539 259.241547 13040.270508 261.256897 6915.98291 269.225372 3247.836914 271.242554 6473.975098 273.257538 12359.789062 275.272491 4518.740234 285.257782 6258.720215 287.271912 6463.9375 297.062317 2411.392822 297.258606 3706.732666 299.273682 7675.15918 301.289246 5878.270996 311.272644 3651.723145 313.288055 37254.769531 315.4888 3050.047852 325.286804 6479.805664 327.302643 9397.745117 341.320465 2693.793701 367.335144 352974.0 382.547974 3245.194336 385.345642 76688.289062 398.377014 6192.45752 414.37207 53988.550781 510.408173 27523.410156 528.414185 14408.081055 545.444275 71209.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427344 PEPMASS=501.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(=N)NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(34)35-20-7-6-19-33)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29H,6-21,33H2,1-5H3,(H3,34,35,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=RFTPOGUTNOPTPW-QKQRDVNLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427344 SCANS=847 50.46299 1337.212646 55.720661 3478.935547 56.582401 1560.208862 60.92572 1471.047119 60.92881 1420.411987 69.070396 2270.358398 69.368393 1551.843506 72.08149 16746.294922 81.070328 6475.633789 83.085777 2854.432861 84.756104 1536.205444 92.5485 3821.813477 92.554024 4349.641602 93.070213 2310.352539 95.085983 6964.160156 97.076431 7278.089355 99.851196 1715.709961 105.070267 1631.94812 107.085823 2357.176514 109.10144 5209.350586 114.102783 66459.742188 116.070923 4645.374023 119.085533 2471.48584 121.161629 1663.616577 123.116943 2540.75415 135.116653 4409.587402 146.516388 1815.722656 147.116531 4654.838867 149.132416 5011.848633 161.13205 4062.116455 275.426147 1843.636475 369.350983 6876.181641 442.440033 41192.601562 501.495789 73528.945312 END IONS BEGIN IONS TITLE=CCMSLIB00017427345 PEPMASS=529.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=NLSCQYIMZQYMTR-YXDFUAPPSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427345 SCANS=848 55.053131 2931.294678 55.055111 30758.076172 57.070721 36439.167969 58.824478 23324.849609 58.827751 200232.421875 59.276321 3013.435791 65.039383 4288.812988 67.051468 6506.879395 67.054916 64393.902344 68.050194 52216.734375 69.070587 111014.773438 70.062241 5447.770996 70.065819 105478.265625 70.096069 3804.293701 71.086143 32480.724609 76.141319 3081.570801 77.039368 5044.209473 79.054832 60916.792969 80.049843 12698.702148 80.061073 3708.529297 80.513763 3536.43335 81.070442 249553.265625 82.065659 7608.274902 83.086098 85563.273438 84.081757 7290.832031 85.101646 14275.27832 91.054573 69373.109375 92.553886 22105.445312 93.070328 129539.898438 95.049271 7405.289062 95.08593 308066.8125 95.090714 5177.930664 95.092209 5912.649414 96.080833 17718.539062 97.101517 59315.675781 103.054466 7355.178223 105.070084 150899.8125 107.085739 178687.671875 108.081017 3995.660156 109.101357 221203.71875 109.10891 8185.5625 110.096542 61419.203125 111.11692 67939.15625 112.111954 3684.615479 115.054062 23711.992188 117.057663 6843.061523 117.061493 6484.132812 117.069931 133936.28125 118.065086 60566.488281 119.076889 5146.999023 119.085587 161036.078125 119.091904 3756.418701 121.101158 136126.875 122.096313 14398.089844 123.116814 114859.554688 124.112099 4196.050293 125.132401 16076.395508 128.049316 8227.05957 128.062134 3948.419434 129.070099 6258.360352 130.065216 6203.258301 131.08548 74010.46875 131.095047 4218.228027 132.080551 72004.210938 132.35997 6557.345703 133.093246 4149.904785 133.100983 210519.265625 135.116653 248901.75 136.111923 9995.375977 137.132339 35012.707031 142.06485 5868.477539 143.072922 84031.125 143.084167 7840.523926 144.029709 10713.285156 144.050476 13699.852539 144.057022 45199.574219 144.061768 37325.023438 144.080582 6069961.0 144.099457 28980.488281 144.104233 44420.699219 144.110931 14630.699219 144.117401 9254.716797 144.12439 7459.012207 145.064621 31212.287109 145.100876 95052.0 146.059525 5977.944336 147.107635 5686.796875 147.116531 242787.953125 149.132217 135752.1875 150.12738 3743.849609 151.147812 31279.826172 155.060394 29035.623047 155.071991 7541.017578 156.08049 26547.181641 157.100922 16966.316406 159.091507 148313.96875 159.116516 132611.90625 160.075409 5827.367676 161.108047 48626.445312 161.132156 303866.3125 163.147736 49444.96875 164.14328 4665.476074 165.163498 19144.876953 167.139557 3795.52124 170.084763 3065.549316 170.096146 181843.84375 170.110779 7940.904297 171.117065 17692.207031 173.132309 85899.015625 175.147781 110185.273438 176.144699 4875.002441 177.163361 21367.820312 178.158798 16182.394531 179.179337 16113.341797 182.095871 24559.3125 185.132065 22231.333984 187.147919 67438.914062 189.163681 42095.691406 190.158569 16867.806641 191.179291 11936.830078 192.173706 23175.822266 193.194656 26401.205078 199.107178 2775.204834 199.122574 240071.34375 199.145447 23623.613281 201.163284 64084.511719 203.179169 33080.667969 204.174225 16689.861328 205.195343 21167.896484 206.190811 4592.975586 207.210678 17142.177734 213.163269 37895.097656 215.179276 69501.429688 217.194611 27525.425781 218.18988 4656.576172 219.210159 30183.199219 221.225342 5984.708984 227.178986 17120.197266 229.195129 27938.960938 230.189865 14263.164062 231.210114 8790.225586 233.226242 27236.361328 241.194748 13049.603516 243.210922 34696.945312 244.205536 7465.726074 245.225357 19561.275391 246.220947 4780.734375 247.241821 18288.871094 252.659897 4696.860352 255.210129 17859.902344 257.226013 34025.796875 258.221436 4476.328613 259.24176 29409.431641 260.235992 5670.526855 261.257507 11131.897461 271.241516 10863.6875 272.23587 6760.293945 273.257538 17564.857422 275.27301 6702.652344 285.25647 9390.461914 287.271851 18960.794922 299.274078 8843.920898 301.288879 6911.26709 301.547089 4783.620605 311.273438 5534.116699 313.289001 8089.019531 315.305725 6629.130859 325.287567 28197.863281 327.30304 9767.393555 341.319611 85185.070312 367.335419 108163.210938 369.350464 144915.015625 370.34726 13734.504883 386.337708 3298.785889 386.376862 173895.78125 386.427765 5961.849121 398.271454 10609.40918 398.377075 1859599.375 412.397064 6284.087891 484.758942 4332.51416 512.424866 10046.083008 520.093201 4175.955566 529.283325 25370.292969 529.318787 13793.408203 529.450195 3717635.25 529.615601 26399.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427346 PEPMASS=529.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=NLSCQYIMZQYMTR-YXDFUAPPSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427346 SCANS=849 51.023979 6117.295898 51.2313 3768.973877 53.03944 11119.746094 55.05508 35738.226562 56.254688 3685.409912 56.777771 3669.981934 57.068539 4508.138672 57.070789 51577.011719 58.827869 27193.515625 65.039398 8103.775391 66.845367 4620.771973 67.051567 5563.536133 67.054993 117878.984375 69.070587 119662.007812 71.086273 84197.40625 71.126282 3922.97998 74.846786 3978.5625 77.039307 7081.611816 79.054848 172797.03125 79.058617 2844.665527 79.713966 4147.695801 81.06057 9942.50293 81.07048 2054747.5 81.074127 39055.429688 81.078087 12180.963867 81.080353 15321.774414 83.086098 144462.015625 85.101723 36861.449219 88.413277 4533.632812 91.054657 109209.398438 92.552368 50286.671875 93.070358 290761.34375 93.074951 5077.858887 95.049683 18940.591797 95.085953 541587.75 97.101601 125123.28125 105.044907 6340.082031 105.064522 3082.874268 105.070137 266973.4375 107.078392 11411.994141 107.085808 314245.375 107.093269 7438.852539 109.064812 5758.11084 109.101433 413945.25 111.117073 115248.546875 115.054611 12948.234375 117.069977 40349.03125 118.065247 15136.137695 119.076988 5766.681641 119.085663 236800.125 121.092346 11178.106445 121.101257 281988.59375 123.116852 210204.53125 125.132378 55301.546875 131.085449 51804.65625 132.080841 19958.285156 133.093369 3688.387207 133.101089 287384.78125 135.116699 409997.0 137.132294 98736.351562 139.147369 9882.678711 143.073059 18925.347656 144.057236 27067.824219 144.062042 24920.224609 144.080643 3494723.5 144.099701 16679.402344 144.104202 24294.439453 145.064011 6463.662598 145.100998 99734.445312 147.107651 13068.321289 147.116623 661746.75 149.119644 5219.670898 149.132339 339022.78125 149.144394 11006.219727 151.147995 67910.148438 155.059998 7774.006348 158.096725 4918.898438 159.091019 6653.846191 159.116684 104424.070312 159.129196 8450.682617 161.096024 11217.662109 161.107147 591782.6875 161.132126 532980.75 163.13385 5170.163574 163.147797 127782.117188 163.161682 5041.331543 165.16362 70430.484375 173.107895 7118.608887 173.132355 74332.398438 175.136429 4178.454102 175.147858 337391.25 177.163452 67284.414062 179.179367 72698.960938 187.147751 85488.445312 189.146011 7642.094238 189.163483 178335.6875 191.179672 34979.738281 193.194763 59693.664062 201.163666 136214.8125 203.179169 183559.3125 205.194794 68120.070312 207.210205 47218.648438 213.165039 5426.902344 215.179108 178970.984375 217.194702 86346.164062 219.210312 75526.648438 221.226593 16467.775391 229.194611 130887.820312 231.209778 23979.703125 233.225998 90616.609375 235.24176 12845.977539 241.194595 14211.679688 243.210281 224239.03125 245.225784 36249.683594 247.241547 54619.863281 257.225891 104308.070312 259.241577 114281.695312 261.257812 35768.402344 271.241455 22337.304688 273.257324 79815.4375 275.271851 14343.15625 285.25708 19914.466797 287.272675 103632.960938 289.287201 7097.27002 291.238495 5620.233398 299.272797 20865.652344 301.288544 45861.292969 303.303406 8225.712891 313.288727 30094.392578 360.688904 5233.280762 369.350739 1200716.25 398.377441 83973.539062 512.425171 65439.625 529.450317 496735.4375 549.181885 5583.956543 END IONS BEGIN IONS TITLE=CCMSLIB00017427347 PEPMASS=474.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427347 SCANS=850 52.71159 4121.911133 52.714272 20680.277344 55.055012 3481.213379 56.526611 1387.226929 57.07053 2387.130859 57.631271 1851.834351 67.054939 2899.771729 68.542847 1571.041992 69.070534 3369.165527 70.065758 21979.962891 71.08609 1661.194214 72.802803 1517.402832 76.738457 1548.818604 79.054497 2802.351318 81.070297 9510.75 83.085907 4255.864746 88.076141 76738.546875 91.054718 2070.864746 92.548897 3762.814453 92.554901 3208.520264 93.070122 5988.750977 95.086052 13672.351562 100.076134 2879.911133 100.567429 1879.915894 105.070023 4930.460449 107.085617 8285.007812 109.101257 8583.394531 111.116959 2006.520996 119.085533 5909.269043 121.101044 6463.106445 123.116989 4825.559082 126.091133 5149.053223 131.084732 2232.887695 133.100586 6703.323242 135.116867 8453.950195 147.116425 5240.385742 149.13205 4734.366211 159.11705 2729.939209 161.131866 8800.169922 163.148422 3889.643555 174.802032 1670.890747 175.147995 4552.651367 183.229172 1985.521362 187.147583 2217.185303 189.163467 3582.776367 214.608948 1952.841431 215.179672 4372.928711 225.923752 1812.97583 226.188065 1753.807129 233.224411 1918.15686 243.209702 2480.427002 259.241791 2530.739014 369.350983 5076.67334 456.418304 6009.08252 474.42923 408413.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427348 PEPMASS=474.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427348 SCANS=851 50.7131 3577.614746 52.711601 3453.718506 52.714291 29982.052734 57.07077 1883.252808 57.190941 1491.31958 62.741859 1431.733521 67.054993 3100.010742 68.049988 2195.665283 69.070389 5996.712891 70.065804 26524.671875 71.086014 2841.858887 71.935921 1530.372437 81.070541 12538.370117 83.085983 7785.216309 86.060623 13743.811523 86.818947 1663.269531 88.076202 101627.8125 91.054558 3094.352539 92.553032 12764.088867 93.070282 7664.002441 95.085869 20331.773438 97.101646 3484.087891 105.070038 7452.53418 107.085587 11902.069336 108.080856 4508.854492 109.101379 13884.631836 111.1166 2572.037354 117.07222 1693.162231 119.085487 8432.420898 120.366219 1861.780518 121.101196 7242.726562 123.116867 5356.322754 126.091301 57562.4375 133.101151 7668.874023 135.116394 12201.519531 137.13237 1923.19458 145.101212 3972.439209 147.116287 11222.916016 149.132645 7003.57959 151.917862 1783.343506 159.116928 2757.829102 161.132462 13905.323242 163.147598 5556.979492 171.442642 2272.268555 175.148132 4853.976562 189.163986 2460.617188 201.163651 4562.536621 215.179657 3618.015869 217.194504 2627.486084 243.211288 2858.232422 270.074219 1911.442017 358.342346 1915.415039 365.989899 2055.146484 369.351227 5631.139648 385.475067 2397.104736 453.644653 2091.987061 456.419373 69234.914062 474.429352 579725.0625 478.99231 2214.019531 499.407684 2419.781982 END IONS BEGIN IONS TITLE=CCMSLIB00017427349 PEPMASS=474.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427349 SCANS=852 51.844398 1594.058594 52.711529 1961.829224 52.714272 30977.167969 55.054779 1892.963135 63.28072 1737.003906 67.054939 3858.247803 69.070503 4702.15332 70.06282 2016.473145 70.065857 25655.380859 71.085907 2236.293457 81.070427 13485.62793 83.086021 6583.313965 84.912956 1739.416992 86.060593 3283.693359 88.076187 101215.914062 91.054672 2608.744385 92.549202 7893.527832 92.555542 3953.489014 93.070152 6305.86084 95.085983 18946.740234 97.101486 4447.359375 105.070229 6144.959961 107.085693 13161.587891 108.047577 1915.58313 109.101624 13171.498047 119.085747 7274.644043 121.101593 10666.666992 123.116417 4362.22998 133.100891 9902.680664 135.116669 11082.989258 145.101135 2354.598877 147.116562 9742.612305 149.132507 7946.389648 159.117004 5684.97168 161.132553 12314.336914 163.147827 4181.60791 173.132706 4188.108398 175.147125 3986.925293 187.148468 2269.645996 189.164032 3397.06958 201.163834 4593.057617 215.179108 5343.80957 247.243805 2648.404297 350.48996 1912.833862 369.349701 6528.263184 385.754639 2091.791504 474.429199 604177.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017427350 PEPMASS=474.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427350 SCANS=853 51.047199 1472.039307 52.714298 19207.451172 61.765018 1310.966675 67.054764 4248.098145 67.950813 1732.779663 69.070442 2626.75 70.065819 32788.492188 71.086037 2127.690674 79.054688 1652.751831 81.070259 8024.179199 83.086052 5133.038086 88.07621 106341.945312 92.551086 10306.324219 93.070312 2987.959229 95.086029 13783.15625 105.070282 4278.600586 107.085602 5036.030273 109.101501 8677.103516 111.117126 1885.661621 113.594879 1657.895386 119.085503 5414.339355 121.101334 3382.345215 123.117218 3628.034424 131.085312 2122.60376 133.101089 3349.834229 135.116425 5791.892578 144.859543 2069.733887 145.10141 3597.73877 147.116577 6092.419434 149.132553 6887.522949 159.117111 2870.705566 161.132156 6077.427246 163.626389 1923.918091 174.049347 1911.387451 175.148575 3797.091553 176.822983 1626.710815 177.164169 2418.262451 201.163589 3684.704346 215.17897 3327.758545 369.352081 4091.929443 464.506409 1964.957397 474.429688 377534.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017427351 PEPMASS=474.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427351 SCANS=854 52.201 20532.0 52.710201 48887.800781 52.711609 224254.09375 52.714401 1651586.5 55.055099 388595.90625 57.07077 339475.6875 58.335041 27294.386719 62.385181 20414.060547 67.051529 45475.550781 67.055008 676238.375 68.050072 57949.902344 68.289322 23286.507812 69.034264 371439.78125 69.07061 768187.4375 71.086281 303425.34375 77.039528 26494.880859 79.054817 395400.3125 79.073891 23167.910156 81.07048 2649011.0 81.074203 46605.449219 83.086121 1530374.0 85.10186 149763.3125 86.060593 1371639.625 87.038971 55371.296875 87.044579 2291112.0 87.05014 42170.136719 88.688263 26894.271484 91.054733 114425.710938 92.550919 175742.265625 93.070343 973286.375 95.049171 33625.828125 95.085983 3967484.25 97.101562 765979.4375 100.700577 28117.966797 104.056236 31607.845703 104.070923 3397417.75 105.070419 161277.25 107.078392 68822.367188 107.085823 1527613.125 109.09359 49679.769531 109.101433 2966965.0 111.117104 530967.0625 118.604897 51301.789062 119.085426 197606.9375 121.092239 39120.527344 121.10128 1672275.5 123.107697 36674.503906 123.116859 1373532.375 123.126213 33727.292969 125.132446 218123.65625 133.101181 250410.078125 135.101395 38335.296875 135.116714 2058360.0 137.13237 594819.5 147.116501 389580.71875 149.120056 54184.664062 149.123093 44802.394531 149.132324 2400812.25 151.14798 322347.0 161.132538 329169.9375 163.133926 38034.296875 163.136948 26840.898438 163.147873 1460230.5 163.161942 48972.621094 165.163376 260825.0 175.148041 240895.140625 177.1633 564544.0625 179.178986 191003.796875 189.163589 518070.8125 191.178253 196373.890625 193.195068 261241.203125 203.179169 636088.5625 205.194305 201648.984375 207.210892 224960.390625 208.154037 26143.457031 217.194641 381645.125 219.210129 151569.34375 221.226105 71768.335938 231.210541 150507.015625 233.225876 35690.214844 245.226303 126121.492188 247.241776 72884.929688 249.257889 46524.527344 259.242645 97374.390625 261.257141 297098.25 275.27179 152211.03125 287.274048 34950.226562 289.288483 91577.289062 301.289001 34873.789062 315.305054 36112.6875 339.510651 29076.041016 360.908417 27509.523438 371.366272 679250.3125 377.691345 28892.974609 474.286621 184127.421875 474.429626 31791730.0 474.572174 206081.140625 END IONS BEGIN IONS TITLE=CCMSLIB00017427352 PEPMASS=496.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H55NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h21-28,32H,6-20H2,1-5H3,(H,33,34)/t22-,23?,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=SFRMRUMSOVAGEZ-QZXKDEBZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427352 SCANS=855 52.509338 1776.2854 55.055031 12766.095703 55.15686 4064.772461 57.07061 3514.493652 60.618229 1548.963867 63.91275 2206.126465 67.054764 8157.932617 69.067459 1591.03479 69.070663 20961.884766 70.065659 8331.678711 71.086082 3806.910645 72.811188 1608.567139 79.054817 10594.128906 81.07048 74630.234375 83.086189 19138.085938 86.541969 1973.632812 91.054703 11274.447266 92.550621 12841.701172 93.070412 24603.898438 95.085953 30833.484375 97.101646 23929.755859 105.070221 20054.957031 107.085854 22504.193359 109.101471 32008.785156 111.116928 10907.610352 115.534576 1863.212524 116.070763 61604.125 117.069504 5345.658203 119.085838 17247.853516 121.101318 27842.361328 123.117027 21601.833984 125.132767 10529.106445 131.084778 11312.880859 133.101288 21785.1875 135.116684 31656.136719 137.132599 8872.984375 143.085022 2429.723877 145.101181 18385.724609 147.11676 55567.257812 149.132446 27949.5 151.147873 3982.336914 157.101028 3737.019775 159.116592 29462.425781 161.132355 53028.320312 163.147842 20395.205078 165.163712 4726.251465 171.118042 2340.134766 173.132217 20502.054688 175.147781 26265.880859 177.163589 8307.993164 184.0728 3528.979736 185.132736 3176.724121 187.147583 13413.946289 189.162766 10619.375977 191.180206 2346.534668 193.195908 4055.00708 199.147736 6402.824219 201.163574 19210.103516 203.179062 14595.959961 205.194092 3643.29541 213.163666 7567.372559 215.179306 11259.72168 217.194717 7805.461426 219.210297 6456.752441 227.179245 5721.59375 229.194962 6567.144043 233.226227 3664.998291 241.194244 9183.441406 243.210648 3733.350586 245.227219 2757.046387 254.611252 2210.039062 255.210968 19499.091797 257.224976 11856.311523 259.241516 3939.089111 269.226868 3852.377441 273.258423 5604.533691 283.241547 18801.455078 285.257141 5797.43457 297.257385 20827.013672 311.272125 7578.214844 325.287842 3407.371338 381.350677 125949.640625 496.341278 3405.599609 496.413879 79837.882812 END IONS BEGIN IONS TITLE=CCMSLIB00017427353 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=FDFQOILCEOLACG-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427353 SCANS=856 50.537701 1892.341919 55.055069 2369.889404 56.263081 2954.623047 56.26606 30542.347656 57.07058 5169.293457 60.82888 22189.568359 63.89481 1858.527954 67.054993 2827.380371 69.070412 8780.695312 69.152687 1871.197632 70.713516 1907.380981 71.086014 4146.642578 79.05471 8442.219727 81.07045 56935.117188 83.085907 9508.255859 85.101357 2806.25415 88.22934 1913.514404 91.054459 9048.414062 92.347321 1925.738159 92.550758 10055.976562 93.070312 19628.232422 95.079948 2507.0271 95.085983 39423.074219 97.101486 6062.339844 105.070259 14588.841797 107.085861 19118.445312 109.101357 21342.583984 111.116966 4229.181152 117.069656 13444.478516 118.065071 5489.216797 119.085457 14198.964844 121.101219 14382.458008 123.116676 12109.633789 131.085129 5821.484375 132.080856 9375.018555 133.101028 18756.103516 135.116776 18493.699219 136.036514 7991.04541 137.132126 3980.955078 138.052353 364981.1875 143.0728 6117.299316 144.056992 4667.424316 144.080597 645367.125 145.065094 2894.303223 145.101196 5903.646484 147.116745 25597.152344 149.132431 16130.773438 151.148026 5201.929688 157.573975 2167.048096 159.11644 12424.819336 159.187363 2233.921143 161.107132 18054.349609 161.132233 24997.671875 162.019089 5511.966309 163.147537 6153.277344 165.163666 3914.293213 173.132233 5898.50293 175.147705 15186.8125 187.147247 5124.025879 189.163254 8860.026367 201.163834 8111.00293 203.17923 8042.540527 215.178986 11072.064453 217.195389 5840.461914 219.211227 2571.554688 229.194717 4419.945801 233.226212 3807.042725 243.209671 6190.793945 257.225708 4548.585449 259.241791 3629.424072 273.256653 3627.613281 278.684875 2415.976074 287.273682 5429.708496 367.333527 3753.756836 369.350861 27985.140625 385.346558 7952.862793 398.377533 7338.140625 416.387695 134063.703125 461.920807 2633.340576 478.403198 2949.611084 482.941711 2588.671143 506.395782 550188.3125 506.549286 3811.392334 530.436096 5068.96582 547.370483 4910.643066 547.460999 392694.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427354 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=FDFQOILCEOLACG-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427354 SCANS=857 52.46442 2126.591309 55.055 3188.082031 56.2631 5105.815918 56.266071 23898.314453 57.070541 6271.652832 58.48064 1745.994873 60.825581 2848.717041 60.828899 26014.261719 65.43232 2051.591797 67.054787 7825.088379 68.050056 2540.65332 69.070663 11550.172852 70.06601 11338.625 71.086143 4550.376953 79.054741 7307.220215 81.07045 52410.460938 83.086021 10050.813477 86.2313 2000.459595 91.054626 9147.926758 92.550697 15330.310547 93.070229 15857.783203 95.085991 37025.265625 97.095734 2545.037354 97.101257 11019.824219 105.07016 22560.535156 107.085716 25931.029297 109.101387 26116.462891 110.09639 7091.155762 111.117264 5426.415527 117.070137 17607.556641 118.065262 9261.116211 119.085548 19998.689453 121.101189 18093.914062 123.116608 12517.553711 125.132477 2991.079346 131.085388 8685.675781 132.080765 10231.669922 133.100891 26218.927734 135.116852 30281.703125 136.037415 4124.731934 137.13208 5107.475098 138.041473 4969.435547 138.052353 244697.921875 143.07283 10392.575195 144.080597 739396.8125 145.083252 13324.958984 145.100998 10703.664062 147.116486 29602.503906 149.132584 10825.926758 155.060394 2962.770996 157.100632 2902.217285 159.091766 2789.948486 159.116882 19186.636719 161.106812 10745.975586 161.132233 30775.636719 162.109863 3272.812012 163.148071 6064.312988 173.132507 8258.867188 175.14743 13160.267578 177.163956 2690.801758 178.159286 2187.726807 179.178955 3987.319824 187.147995 9944.242188 189.163834 6254.794922 193.195404 4864.355469 199.123291 4295.92041 199.14798 4028.702881 201.163406 8705.038086 215.052216 2578.54834 215.179184 7986.040527 217.192993 2638.72583 220.904144 2566.434814 229.195328 5936.650879 233.225311 4869.253418 241.19371 2911.779297 243.211182 3452.782471 247.242249 3623.352783 257.229095 3400.593018 273.257599 3524.987793 285.797699 2509.800537 327.813599 2715.118164 341.318054 13021.626953 367.33493 14038.981445 369.351318 16067.416016 386.377625 5249.550781 398.336639 3425.184814 398.377075 277148.71875 404.388275 2615.131836 416.332428 3275.690186 416.387665 77226.007812 478.401031 2711.242676 506.395721 453682.6875 512.420837 3581.54834 529.451416 51633.132812 547.460876 474680.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427355 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCONC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-28(29(37)38)15-18-39-36-30(33)34)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28,35H,6-19H2,1-5H3,(H,37,38)(H4,33,34,36)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=FDFQOILCEOLACG-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427355 SCANS=858 55.055119 17221.720703 56.2659 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3260.902344 112.087067 39828.558594 119.085472 7033.878418 121.101112 7723.150391 123.00914 2087.742188 123.116699 5679.811523 124.087303 3213.44873 133.101212 6916.600098 135.116776 9140.099609 137.132278 2420.42041 147.11673 16724.746094 149.132614 6872.268066 150.102539 6747.008301 159.116653 5284.61084 161.13205 12602.4375 175.148117 7046.248047 187.148209 2129.854248 215.179352 3704.868408 243.209793 1865.266602 256.136353 1680.775879 259.536133 1900.294434 302.864075 1971.872559 369.350159 12413.185547 480.358459 3793.809814 480.430145 153307.0 480.501495 4035.654297 486.682678 2292.591797 END IONS BEGIN IONS TITLE=CCMSLIB00017427359 PEPMASS=530.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H55NO4/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(34-30(31(36)37)22(4)38-23(5)35)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,20-22,25-30,34H,8-10,12-19H2,1-7H3,(H,36,37)/t21-,22-,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1 INCHIAUX=BMKLDULVKXXFPX-VCEKTNGQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427359 SCANS=862 53.39613 1436.96106 54.185219 1364.28125 57.07053 3339.833496 67.054741 4267.614746 68.050179 2846.260986 69.07048 4125.228516 79.054863 5154.162598 81.070427 13584.426758 83.085907 4686.521484 84.894524 1665.503174 86.060547 21106.359375 88.78566 2075.445801 91.054451 3937.04541 92.55365 11082.949219 93.070267 11283.479492 93.254433 1843.626099 94.078506 2383.989258 95.085922 26358.683594 97.101433 4149.021973 105.070099 8065.158691 107.049263 7413.723633 107.08564 11633.730469 107.858803 1778.575073 109.064369 1965.731079 109.101303 9304.889648 111.116501 2306.408691 112.700073 1866.064087 117.069977 4840.796875 119.08567 8157.592773 121.064796 4796.898926 121.101082 8579.867188 123.080643 4310.123535 123.116707 2544.096191 131.085297 5786.347656 132.055069 4153.957031 132.065399 122279.742188 133.085785 2435.136719 133.101044 7522.577637 135.080399 3016.880859 135.116638 12039.857422 136.088379 4814.965332 142.077805 2719.906006 143.084991 10791.208984 145.100922 10876.05957 147.080276 2878.666992 147.116608 5959.901367 148.013626 3208.619873 148.060104 10457.713867 149.132126 7926.641602 156.092773 3238.598145 157.101028 11491.53125 158.108841 2593.22876 159.117111 9611.219727 161.095932 7747.594727 161.132462 5525.777832 163.148087 3802.705566 171.115891 4346.663574 173.13269 4816.192871 175.111938 3445.810547 176.120285 2352.35791 177.164459 3413.673584 183.11673 2577.092285 185.131592 2119.984619 186.052505 2271.111328 187.147964 2947.509521 197.132416 3066.211182 201.16333 2553.810791 205.193512 2314.725586 207.065079 1906.08667 211.147873 5653.008301 214.997604 1925.826172 215.179504 2795.936279 229.15863 3744.868408 233.190063 2003.708496 247.241501 7194.666992 253.194717 4257.741211 271.205414 3034.61084 351.30304 2834.181152 355.29837 3411.702881 356.305786 18397.6875 365.320862 3138.070312 366.327362 17846.539062 369.314575 53514.789062 384.337646 43451.105469 514.38623 3685.672852 532.410339 3877.633789 END IONS BEGIN IONS TITLE=CCMSLIB00017427360 PEPMASS=500.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DMZOCZWHJSEUEF-SAHXLXHQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427360 SCANS=863 53.094002 4237.567383 54.046268 3886.645508 55.055069 62017.664062 55.314571 4254.811035 55.601009 27679.091797 57.070751 60285.871094 60.392029 3961.384033 62.255951 4868.741699 63.531448 4680.426758 64.784393 4698.448242 65.270729 4736.11377 67.054916 103073.492188 68.050247 16570.783203 69.066772 8392.291016 69.070572 150463.859375 71.086227 77095.882812 77.039368 8283.922852 79.054802 91899.6875 81.070427 534633.9375 83.086082 183261.609375 85.10173 44368.035156 86.060623 78346.328125 86.096817 9500.682617 91.054649 119722.859375 92.552208 59532.785156 93.070328 234222.140625 93.074966 3326.906982 95.049438 16157.239258 95.085922 601797.1875 95.090477 11966.392578 97.101517 138988.203125 105.070137 288824.78125 106.451469 4956.771484 107.074898 6244.039551 107.085777 282359.34375 109.06456 5922.999023 109.101387 570002.75 111.116966 153634.21875 116.070763 12715.896484 117.070007 20801.277344 119.076668 11394.016602 119.085571 294888.875 121.088257 6486.772949 121.092171 10159.914062 121.101227 314881.03125 123.107727 7942.01416 123.116837 277997.15625 123.125931 7012.376465 125.132309 50225.398438 131.085449 57404.515625 132.055206 12883.051758 132.065399 485014.4375 132.075821 8896.357422 132.101883 17961.675781 133.101059 326718.03125 135.116669 591577.6875 137.132309 86924.484375 139.147675 9758.597656 144.065521 48303.535156 145.100998 103548.054688 147.116592 998686.1875 149.119995 11365.750977 149.132309 420926.3125 149.144562 12056.176758 151.147858 88781.054688 153.163345 6291.597656 159.116592 127149.796875 161.132187 892568.75 163.147629 130646.6875 165.16362 101297.3125 170.080521 6309.061523 171.117126 5923.578125 173.132111 85950.234375 175.147797 431767.3125 177.163651 56259.761719 179.179047 66898.390625 185.13176 6971.587891 187.147781 122114.257812 189.163513 177972.8125 191.179092 40186.082031 193.195114 66295.789062 201.145111 10405.490234 201.163513 155888.28125 203.179199 166632.40625 205.194672 62207.203125 207.209732 29914.890625 215.179062 236089.171875 217.17569 9631.291992 217.194717 96348.53125 219.21048 103808.84375 221.226089 31331.917969 229.194687 115878.71875 231.210068 22741.677734 233.225861 132895.265625 235.241089 23252.601562 241.194092 10085.782227 243.210144 228416.078125 243.231506 4620.312012 245.226166 37456.328125 247.241364 96131.0 249.256882 9045.794922 255.210266 13161.183594 256.216248 5842.648438 257.2258 141844.890625 259.241669 157800.8125 261.256989 44615.003906 271.240997 16493.412109 273.257263 102712.570312 285.257751 19458.560547 287.272919 117883.445312 299.271912 19443.953125 313.287384 36427.652344 319.11795 7179.833984 327.303131 14202.09375 369.350555 2098246.25 369.445587 18600.767578 500.329559 7488.87207 500.405945 520146.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017427361 PEPMASS=500.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DMZOCZWHJSEUEF-SAHXLXHQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427361 SCANS=864 50.230122 2477.313965 51.487282 2543.334229 53.03944 4946.351562 55.055111 40733.253906 55.597969 20986.183594 55.601002 148391.359375 57.06852 3037.239258 57.070728 34809.757812 66.9953 3109.345459 67.051537 5927.530273 67.054993 89444.0 68.050179 90470.09375 69.07061 91300.140625 70.065689 4303.577637 71.086273 41299.402344 78.618492 2978.269043 79.05484 56480.886719 81.070473 461154.6875 83.086098 105959.445312 84.044937 44648.246094 85.101624 18602.023438 86.06057 467675.5625 91.054611 60648.941406 92.550102 29093.125 92.556297 4948.153809 93.07032 157558.65625 95.049759 9310.808594 95.085953 378445.9375 95.092239 7447.071289 95.865387 4634.078125 97.101608 74649.765625 102.055519 4309.818848 105.070183 172187.515625 107.078377 6464.647949 107.085777 192587.09375 108.081039 11869.087891 109.093521 3976.408936 109.101433 310108.9375 111.117027 59760.332031 111.234917 3656.674561 112.039513 10506.088867 114.055077 24024.322266 116.070137 7026.010254 117.070129 14332.373047 117.948097 3076.879639 119.076927 5746.129883 119.085663 163163.671875 119.094414 6231.248535 121.101273 147032.078125 123.116867 137472.28125 123.126244 5113.916016 124.075699 23536.933594 125.099609 5140.505371 125.132523 30498.167969 127.148308 3312.5979 130.042175 3506.335449 130.04982 269945.6875 131.085266 30215.296875 132.065445 1242915.0 133.092651 3136.966064 133.101074 165855.96875 135.116699 280741.53125 137.132294 52470.605469 139.14827 5907.939941 142.086441 13826.060547 144.06543 11981.089844 145.101044 61088.59375 145.112106 5282.807617 147.104218 5860.270996 147.107498 5599.492188 147.116608 392725.59375 149.123047 2651.866699 149.132324 192484.234375 149.144577 6552.817871 151.147797 41491.292969 152.070618 17773.126953 159.116653 63828.601562 161.132263 360907.9375 163.147873 72469.28125 163.161575 3429.359131 165.16391 35399.078125 170.069565 15454.144531 170.080902 808275.25 173.132339 40909.484375 175.147858 163586.3125 175.163345 7252.581543 177.163651 27327.851562 179.179321 24584.611328 183.092804 3755.815918 184.09671 8827.359375 186.140533 4934.639648 187.147705 51502.894531 189.163467 55838.964844 189.179565 6423.387207 191.178726 17442.382812 193.194839 29484.238281 199.146851 4695.16748 200.15509 4464.291016 201.163513 75927.375 203.179169 48949.511719 205.195419 30063.564453 207.211014 23574.5625 215.179153 83801.882812 217.194763 38986.53125 219.210541 32565.261719 221.225815 7022.618164 229.194916 37077.476562 231.210342 11126.331055 233.226044 34415.457031 235.241013 6557.834961 241.193893 3807.298096 243.210022 58467.210938 245.226318 16916.632812 247.242004 27606.488281 257.226044 34189.683594 259.241577 48986.441406 261.257141 16026.03418 271.238647 4123.23584 273.257782 19928.900391 275.273743 10094.00293 287.272278 31817.71875 289.28894 5215.407715 299.272552 5680.776855 301.287323 16698.181641 313.288635 8664.144531 319.790192 4966.915527 327.302429 4317.144043 369.350616 336020.40625 371.365906 32187.144531 454.401703 7546.400879 500.210175 6378.109375 500.408478 2847687.75 500.561035 20278.046875 END IONS BEGIN IONS TITLE=CCMSLIB00017427362 PEPMASS=532.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=o-acetyl threonine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C33H57NO4/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(34-30(31(36)37)22(4)38-23(5)35)15-17-32(24,6)29(26)16-18-33(27,28)7/h20-22,24-30,34H,8-19H2,1-7H3,(H,36,37)/t21-,22-,24?,25?,26+,27-,28+,29+,30+,32+,33-/m1/s1 INCHIAUX=JEOOJBWLNVFNCH-BPWCAWMPSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427362 SCANS=865 55.055019 3239.631592 57.07066 3695.518799 67.05497 4886.396973 69.070511 7005.204102 70.9207 1764.742188 71.086227 2873.04248 79.054817 8152.462402 81.070511 17164.376953 83.086021 6325.388184 86.096931 10541.662109 87.807961 1807.773438 91.054581 7022.437988 92.548203 3379.169922 92.554291 5946.078125 93.070419 13635.50293 94.078407 4512.208008 95.080528 3072.739014 95.085983 37318.09375 97.101608 5293.544922 102.091423 3411.968994 103.693176 1969.933105 105.070099 16273.880859 107.049377 9749.980469 107.085732 15678.474609 108.057213 3037.307129 109.065193 2531.723633 109.101311 10141.198242 111.117218 2219.270752 117.07003 6046.039551 118.078392 3014.283203 119.085823 10377.900391 120.093674 2137.181152 121.064873 8238.822266 121.101311 13884.380859 123.080566 5377.05127 123.117027 8029.240723 129.069962 3629.656006 131.085175 11599.40625 132.10202 14204.118164 133.10112 16699.828125 135.080109 2240.682617 135.116577 20624.666016 136.088303 11234.929688 137.13237 2804.669189 141.069672 3037.057373 143.085495 14689.798828 145.101028 14051.751953 146.108902 2086.697998 147.080597 2916.055176 147.106094 2206.81543 147.116486 13001.779297 149.132431 9177.745117 155.085785 3875.688965 156.093628 6102.183594 157.100983 13082.405273 158.108978 8195.704102 159.080811 2927.071777 159.116821 14989.294922 161.095963 12457.210938 161.131927 6794.896484 163.148132 5508.498535 165.16301 2470.297607 169.101135 4593.605957 170.107376 2032.869507 171.116577 6323.305176 173.13266 7071.043945 175.111282 2160.469482 175.148346 2244.74707 177.163635 4297.303711 183.116287 3569.009521 185.132812 3032.407471 187.147903 4747.615234 189.163727 2987.225586 197.133286 2581.669189 199.147629 4367.723633 201.163956 2537.105469 210.759903 2275.747314 211.148514 7910.970215 215.144424 2762.918701 217.196167 2272.388916 219.210037 2901.24707 229.15834 5692.853027 243.174545 2577.107666 243.210312 2145.394043 245.227112 2367.380615 247.241791 10647.487305 253.194046 6853.158691 271.205627 4719.715332 311.123932 2231.028564 351.303375 5717.786133 352.999237 2411.953857 355.300873 3909.213379 356.306396 29556.708984 356.347229 2692.865723 365.317291 4560.380371 366.327637 29204.935547 369.266907 3409.054688 369.31424 96932.546875 383.328918 2280.193359 384.33783 68839.726562 384.375671 1458.398682 384.388489 2325.808838 427.472565 2189.316162 439.490967 2110.074707 END IONS BEGIN IONS TITLE=CCMSLIB00017427363 PEPMASS=588.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=O-succinyl homoserine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(15-18-34(24,4)29(26)16-19-35(27,28)5)36-30(33(40)41)17-20-42-32(39)14-13-31(37)38/h9,22-23,25-30,36H,6-8,10-21H2,1-5H3,(H,37,38)(H,40,41)/t23-,25?,26+,27-,28+,29+,30+,34+,35-/m1/s1 INCHIAUX=FMJCHEYJMHGWTE-VSCAKLPGSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427363 SCANS=866 50.281551 1669.122559 52.154869 1562.552124 55.055069 2808.242432 58.93026 1647.02478 63.125961 2202.326416 63.817379 1592.261597 65.693123 1664.606079 67.054916 3468.187256 69.070518 7980.801758 74.030693 1606.279907 74.034866 1817.901367 75.782242 1758.046509 79.054764 2902.123535 79.773552 1628.799316 81.07048 29183.648438 83.085854 9300.943359 91.054626 6905.849609 91.372177 2361.55542 92.54837 9535.696289 92.554962 11779.15625 93.070267 11538.789062 95.085861 23110.453125 97.101418 5553.393555 98.405647 2294.986328 102.05497 5896.209473 105.069923 14789.426758 106.995087 2004.571411 107.085716 12573.424805 109.101509 25520.607422 111.116829 5579.85791 119.085716 14602.485352 120.166161 2041.342773 121.101334 13822.076172 123.116959 11375.811523 125.132187 2651.010498 133.101212 12394.288086 135.11676 22138.951172 137.132217 5531.270508 145.100845 5927.945312 147.116562 37998.570312 149.132339 18551.150391 151.147705 3300.355713 159.104736 2286.842285 159.116699 5310.396973 160.075684 2227.184814 161.132172 37714.449219 163.147354 4932.608887 165.163559 3901.39209 173.132446 3090.760986 175.148102 16410.039062 177.163696 3685.065918 187.146866 3601.385742 189.163696 7812.940918 193.194122 3800.852051 201.163345 7524.291016 203.179108 6468.189941 205.194839 4148.891602 215.179123 8287.583008 217.194366 3832.4104 219.209824 4111.32959 220.081879 12619.700195 223.747009 2022.178955 229.194016 3678.96167 233.225159 5188.268555 243.210358 7766.604004 247.241272 2979.997314 257.225342 5678.492188 259.241516 4943.400879 273.257385 3454.876465 280.805634 2260.999023 287.273743 3522.697754 367.242493 2651.533691 369.350616 81662.125 588.424194 31723.617188 END IONS BEGIN IONS TITLE=CCMSLIB00017427364 PEPMASS=506.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427364 SCANS=867 50.33186 2070.303955 55.055111 23305.128906 56.26627 11323.712891 56.267769 3573.680908 56.2705 13753.753906 56.43008 2743.126709 57.07074 32202.974609 65.039291 3704.387451 67.054993 52392.921875 69.070618 62723.390625 71.08625 37885.390625 77.039322 7553.103516 77.085678 2463.626465 79.054787 54604.917969 79.509354 2577.830322 81.070488 206260.546875 81.074364 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199.147858 68609.71875 201.163452 94319.078125 203.179596 20935.632812 205.158478 5414.558594 205.194809 32303.845703 207.210342 11961.077148 213.147461 2260.349121 213.163376 108572.203125 213.184174 3843.759521 215.17897 55833.003906 217.158997 14931.376953 217.194 14172.144531 219.210495 28928.169922 221.226486 3838.469727 227.179138 46033.835938 229.194489 17964.162109 231.174561 7864.478027 231.210678 10511.720703 233.225769 37983.378906 241.194443 78559.734375 243.210495 11180.933594 245.225571 19968.148438 247.20636 2924.100342 247.215027 3558.946777 247.241226 34883.640625 253.19426 6609.915039 254.201691 7844.201172 255.210617 61300.128906 257.225555 18070.382812 259.205658 6795.341797 259.241577 35177.96875 261.256531 9502.201172 269.224762 7005.975098 271.241882 18076.148438 273.221161 8680.446289 273.256958 26807.070312 275.272766 3788.750977 283.240906 11798.016602 285.25708 15412.936523 287.24118 3147.710205 287.272003 14420.338867 297.255768 6123.688477 299.273071 11860.954102 301.287842 18417.242188 303.269043 5925.93457 311.273041 13676.708984 313.288269 70768.945312 325.288208 9370.401367 327.303345 20587.666016 341.320404 3995.763428 357.352386 3180.88623 366.325775 4563.874512 367.335052 734471.75 384.333221 4600.209961 385.345367 199143.609375 385.38385 2912.042236 420.362183 27690.6875 450.0448 3491.394043 506.391785 122218.265625 506.433258 194697.328125 END IONS BEGIN IONS TITLE=CCMSLIB00017427365 PEPMASS=506.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427365 SCANS=868 51.798069 8409.991211 53.039291 20559.128906 54.293499 6969.775879 55.05505 89798.90625 56.26754 19654.253906 56.270458 85175.546875 57.070728 100207.523438 65.039429 18161.957031 67.051521 13737.4375 67.054993 255024.59375 68.075439 6954.973145 69.066818 8923.924805 69.07061 236269.078125 71.086243 152251.453125 77.039482 17411.947266 79.003059 8706.725586 79.050194 13981.68457 79.05484 332011.78125 79.058762 6625.00293 81.070473 4286947.0 81.074242 69837.40625 81.078018 29366.708984 81.080406 34208.898438 83.086052 277733.5 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PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427366 SCANS=869 54.269089 4457.890625 55.054958 4730.056641 56.267479 3688.283203 56.270439 12342.768555 57.070721 3962.619873 63.596451 1490.228638 66.689552 1588.256714 67.054947 7794.008301 69.070663 10905.669922 69.388329 1828.424072 71.08625 3366.877686 79.054817 8220.589844 81.070427 28927.396484 83.086098 13179.158203 89.841927 1767.003174 91.054619 28938.611328 92.548683 4150.541504 92.554787 6394.63916 93.070267 15945.895508 95.049477 2609.973145 95.085907 36214.609375 97.101479 5392.502441 99.281883 2170.376953 103.054428 3434.65332 105.070122 138004.375 106.99646 1923.089722 107.085693 17565.160156 109.101288 27502.056641 111.117073 5663.164062 119.085571 20072.507812 120.08065 16328.760742 121.101173 16646.064453 122.096687 2428.686768 123.116867 14654.614258 131.085342 3139.083984 133.100861 21224.037109 135.116531 37799.980469 136.075851 6472.032715 137.132538 8429.599609 138.091019 29269.728516 145.101196 5139.402832 147.116547 39287.691406 149.132217 19496.880859 151.148499 3647.360352 152.223953 1966.360229 152.908768 1948.481201 159.116714 8220.602539 160.111801 16459.914062 161.132233 44120.867188 163.148148 6459.555664 165.163605 1996.334229 173.132645 4731.722656 174.127441 57151.527344 175.147598 16624.134766 176.106552 22658.609375 177.163177 2895.984375 187.147369 4843.801758 189.163559 6949.695801 193.19487 4646.666992 200.143341 6155.267578 201.163574 7330.851562 203.179092 3955.956543 205.194336 4087.35083 207.210861 2279.551514 208.861023 2208.768311 212.143158 6585.231445 215.179947 8910.649414 217.195358 4201.368164 219.210785 2093.468018 229.19545 2433.156982 231.210754 2380.525391 233.225922 3232.755127 243.211624 5388.497559 244.728699 1973.319336 247.241409 3448.302979 257.226898 3755.075195 259.24173 4169.865723 261.256287 2570.859619 273.257507 2923.008789 287.272705 3153.283203 369.350586 43914.777344 398.380341 4161.565918 412.241058 2546.938232 443.827789 2317.868408 488.423889 84531.625 506.435059 221093.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017427367 PEPMASS=506.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427367 SCANS=870 55.05513 3245.538818 57.07056 2991.589111 67.05497 2611.611572 69.070488 5207.51709 71.085983 1786.633179 79.054359 2483.38916 81.070389 12726.467773 83.085991 3494.99292 91.054588 5057.737305 92.549438 5433.286133 93.07029 4488.999023 95.085983 17454.246094 97.101418 4714.927246 105.069939 11786.732422 107.085663 8557.344727 109.101196 14867.605469 111.116966 4508.486816 119.08551 8586.623047 121.101601 8889.311523 123.116814 9091.189453 131.08548 3391.401611 133.100662 10629.131836 135.116577 18448.4375 137.131699 4570.668457 138.052353 2651.641846 145.10112 4048.406738 147.116547 33482.136719 149.132492 10475.923828 154.089294 1873.404297 159.116638 3188.431641 161.131927 28944.798828 163.148285 4646.909668 165.163986 2105.70166 168.705444 1899.22876 173.131989 3659.046631 175.147324 11876.575195 179.17926 3900.158203 182.599289 2080.549316 185.465073 1817.069092 189.162781 4697.563965 193.195694 2237.304688 201.164429 3723.39624 203.179306 5981.647461 205.193649 2537.547852 215.179413 5735.875488 217.194809 2860.639648 219.210571 2582.713623 229.194046 2725.581787 233.22525 4434.383789 243.210236 6775.746582 247.241867 4460.294922 257.225342 4471.432129 259.241486 5902.364258 273.255981 3008.926514 287.271729 2623.677979 369.350616 65969.3125 457.643188 2254.434326 506.394318 6283.365234 END IONS BEGIN IONS TITLE=CCMSLIB00017427368 PEPMASS=490.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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64148.417969 241.194733 80935.835938 243.210205 1855214.25 243.235275 74738.640625 245.22583 264991.34375 247.241714 352198.40625 255.210785 56329.597656 257.225891 769529.0 259.241394 879019.5625 261.25708 226575.734375 271.241119 176462.359375 273.25705 605435.0 275.272522 79877.070312 285.257141 190928.359375 287.272583 946510.25 287.304199 39871.878906 289.288483 73978.570312 299.272064 165439.265625 301.288422 409507.6875 303.304474 72192.648438 313.288788 280310.21875 327.302704 66518.875 341.320251 45234.175781 369.350647 9759055.0 490.439575 7386899.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427369 PEPMASS=472.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28,32H,6-10,12-20H2,1-5H3,(H,33,34)/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=GKXUOMOAZOCKLY-NRDBOTLNSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427369 SCANS=872 52.487671 61099.707031 52.490429 404691.21875 53.039478 62466.742188 53.553349 19706.650391 55.055031 263372.3125 56.050308 30357.349609 57.070721 286648.65625 67.051521 39881.429688 67.054947 622655.75 67.058517 25401.304688 69.034187 58900.285156 69.066872 24065.154297 69.07061 579296.9375 71.08622 379581.75 74.395859 28831.878906 76.139503 23107.056641 77.039398 46977.46875 79.05481 947639.0625 80.508217 20613.410156 81.060623 74904.585938 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154868.546875 271.241394 110052.976562 273.257172 379341.75 275.271912 79941.5 285.257965 118473.296875 287.272308 519486.71875 287.301331 44511.90625 299.273041 113147.476562 301.287811 267995.3125 303.303894 41962.34375 313.2883 204225.484375 323.394867 26029.1875 327.303589 37036.601562 369.350525 5790363.5 384.650909 28737.361328 472.413361 8148903.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427370 PEPMASS=494.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=GABA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(32-19-7-10-29(33)34)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28,32H,6-10,12-20H2,1-5H3,(H,33,34)/t22-,24?,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=GKXUOMOAZOCKLY-NRDBOTLNSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427370 SCANS=873 54.932659 3016.689941 55.055 2145.001709 56.964081 1537.50061 62.679192 1444.331665 69.070541 1543.901245 79.054657 2891.673096 81.070412 24229.376953 81.711906 1766.141357 84.677002 1727.209839 91.054573 13433.880859 92.548424 3181.400635 92.553932 5803.835449 93.070282 4404.22998 95.086067 4179.318848 97.101799 2138.678223 105.070297 2433.659912 107.085663 3956.286133 108.080757 4604.317383 109.026161 14070.5 109.101341 4272.749023 119.085587 2070.502686 120.304718 1572.320923 121.10128 2787.258545 126.052513 65629.40625 131.002899 1641.692505 135.116577 3948.501221 135.23436 1592.923706 145.101273 2343.823486 147.116776 4215.499023 159.11702 2001.710449 161.132996 3529.905518 163.1483 2382.077637 175.14801 3548.037354 215.180573 2330.591553 217.122421 2223.645508 369.349182 4343.755859 494.385345 50234.234375 END IONS BEGIN IONS TITLE=CCMSLIB00017427371 PEPMASS=561.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-Methoxytryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CC[C@@]4(C)C(CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)c2c1 INCHI=InChI=1S/C38H60N2O/c1-25(2)8-7-9-26(3)33-13-14-34-31-12-10-28-22-29(16-19-37(28,4)35(31)17-20-38(33,34)5)39-21-18-27-24-40-36-15-11-30(41-6)23-32(27)36/h11,15,23-26,28-29,31,33-35,39-40H,7-10,12-14,16-22H2,1-6H3/t26-,28?,29?,31+,33-,34+,35+,37+,38-/m1/s1 INCHIAUX=WIVJTIZMAPCZHC-HXUYWIMSSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427371 SCANS=874 55.055099 117060.875 57.070679 94127.6875 60.373779 12530.678711 62.38261 59246.59375 62.386189 590184.4375 67.051628 13844.446289 67.05497 220909.09375 69.067253 20570.9375 69.070587 215095.046875 70.065857 441503.9375 71.086227 104018.859375 77.712761 13441.479492 79.054787 156293.734375 81.070473 1033694.125 81.074608 12910.772461 82.07354 54894.152344 82.36293 14460.611328 83.086113 368547.21875 84.081207 23835.251953 85.101547 49420.425781 91.054588 96497.78125 92.549393 116369.921875 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215852.765625 205.195496 87779.929688 207.211044 98979.6875 215.178925 62351.042969 217.194397 138221.59375 219.210602 54939.8125 221.226547 38818.0 229.194458 48642.214844 231.210846 51252.484375 233.226654 60352.253906 235.243073 20193.099609 243.211197 97959.335938 245.226303 67105.851562 247.241516 63617.398438 249.255737 19723.429688 257.225128 46430.367188 259.240753 96388.882812 261.257233 70955.257812 273.256256 36192.941406 275.272919 72690.148438 287.27301 54581.03125 289.28949 25878.748047 327.30484 33042.945312 369.350708 440387.71875 370.353149 42185.324219 371.365204 321030.0 388.390015 35193.433594 400.392975 6895069.0 544.449524 88892.234375 561.476501 10575126.0 561.658936 68956.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017427372 PEPMASS=597.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1 INCHIAUX=NCWMQULKELTROP-AUBJLIFYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427372 SCANS=875 53.039379 2454.682129 55.018719 2384.434326 55.052769 1920.907959 55.05508 17054.599609 57.07077 17515.591797 59.434528 2043.014526 65.039101 2176.543945 66.38044 15749.016602 67.051697 3032.527588 67.05497 41269.039062 69.070633 39020.003906 71.086304 18808.460938 79.054817 25942.320312 80.049858 3017.405029 81.065697 5781.842285 81.070488 147857.515625 83.086067 71776.1875 84.005234 2309.772705 85.10154 10963.242188 91.054626 10578.981445 92.549202 16737.839844 92.555656 8273.103516 93.033661 3955.369385 93.070312 56288.617188 95.049713 4030.735352 95.08596 227832.5 95.091362 3391.660156 95.092323 5123.3125 97.095734 4027.109863 97.10157 50848.460938 105.057243 3042.686279 105.070374 12976.701172 106.041771 4344.88916 107.078377 3467.066406 107.085793 80376.148438 109.101418 148858.734375 109.107117 2160.273438 109.109138 3569.817627 111.117081 34080.53125 117.044792 23987.648438 118.052498 4015.806396 119.085533 8441.185547 120.044273 3500.450928 121.028763 3165.200928 121.092461 4340.28125 121.101257 105966.398438 123.116852 84189.625 125.132553 18417.349609 133.051529 3571.898193 133.101074 21228.146484 135.055145 13186.373047 135.06778 2829.119873 135.106323 5696.691406 135.116745 138535.859375 135.124832 1790.678101 136.039322 18900.623047 137.132401 38438.289062 139.148346 2884.243408 147.116501 33508.394531 148.039261 18220.802734 148.1194 2982.444824 149.132416 155756.46875 149.144669 5876.223633 151.148148 37365.105469 161.132401 25223.085938 162.677963 2558.622803 163.147919 94058.640625 164.033859 18826.927734 165.163864 17987.443359 168.028854 53415.53125 175.147919 16971.867188 177.163437 41465.113281 179.179001 15793.045898 181.060501 636570.625 182.063889 3099.516357 189.163452 36134.609375 191.178757 14410.490234 193.195267 16456.494141 203.179398 53187.425781 205.194763 14621.916016 207.210663 17191.054688 210.039383 69644.398438 210.054337 1961.236694 210.127609 6163.505371 211.13147 2883.300537 217.194427 27009.542969 219.210236 14833.052734 221.225479 4181.493164 227.065842 413672.375 231.210037 11843.009766 233.226593 7027.337402 235.241241 4567.689941 236.305862 2756.631592 245.225327 15082.100586 247.242538 8203.883789 249.254395 2740.316895 259.241974 10437.698242 261.257355 22574.787109 275.272919 10444.186523 289.289368 7918.592285 301.289001 3854.191406 325.272369 2678.889404 329.320557 5131.563477 330.78775 3122.213623 370.355225 3176.485352 371.366119 109265.898438 490.440521 6091.525391 587.386719 2830.238525 597.424927 281163.65625 END IONS BEGIN IONS TITLE=CCMSLIB00017427373 PEPMASS=597.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1 INCHIAUX=NCWMQULKELTROP-AUBJLIFYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427373 SCANS=876 50.299789 2171.875 51.487251 1983.27124 51.74474 1823.536255 55.055038 27988.591797 57.070728 17627.650391 65.039169 2567.675049 66.380363 13828.800781 67.054947 56931.90625 69.070602 54394.484375 71.086304 23184.615234 79.054848 28686.236328 81.070473 213101.1875 81.074783 3357.25415 83.086067 103061.382812 85.101578 16468.800781 90.034363 2809.366211 91.054642 10941.336914 92.549187 7405.397949 92.55555 4154.478516 93.033798 3584.467041 93.064537 4661.333496 93.07032 80208.539062 94.957283 2582.351807 95.049477 4834.289062 95.085953 311615.875 95.091377 4116.464355 95.092369 6394.64502 96.828087 2635.17627 97.095787 4839.761719 97.101532 66920.171875 105.070137 19261.880859 107.078438 3113.421875 107.085777 112348.289062 109.10141 240119.671875 109.107803 4253.116699 111.117111 53559.382812 117.045181 16532.726562 119.085457 10892.489258 121.0923 5848.465332 121.101227 138277.59375 121.108177 2039.88208 123.107513 4066.366943 123.116852 128487.382812 123.123932 2269.241699 123.125977 3124.35083 125.1325 24887.195312 128.764236 2194.561768 131.719879 2299.596924 133.051285 4142.95752 133.101074 20760.496094 135.055405 10173.313477 135.067719 2554.070068 135.116714 191050.65625 135.124847 2634.657471 136.039261 18331.357422 137.122726 4153.633301 137.132324 61751.382812 139.148071 8219.371094 146.047104 4946.446289 147.116653 33073.4375 148.039047 20281.373047 149.120041 4628.0625 149.132324 236196.359375 151.147919 48259.320312 161.132278 28054.849609 163.13356 3360.593262 163.147842 144440.609375 163.162125 3229.29834 164.034119 13550.407227 165.163254 27593.697266 168.028809 47116.050781 175.147797 28598.916016 177.163605 64361.433594 179.179337 28316.232422 181.06044 464107.53125 189.163757 50413.160156 191.178986 27378.486328 193.194824 31013.091797 203.179276 62838.945312 205.194839 23324.076172 207.210297 26089.992188 210.039368 43871.113281 217.194794 40294.566406 219.21051 15742.650391 221.226089 11359.950195 227.065811 326023.03125 231.210861 22562.65625 233.225754 10030.25293 235.241241 8462.479492 243.209244 4040.204346 245.225494 24886.464844 247.24205 11314.476562 249.257599 4264.909668 257.22699 3104.682861 259.241852 12787.30957 261.25705 34711.691406 275.272949 23577.25 287.273529 4818.719727 289.289459 11348.381836 301.289429 5673.142578 315.30365 5002.118652 329.319458 3312.430664 370.84494 2488.104736 371.329224 2148.283691 371.366241 181321.546875 597.424866 248419.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017427374 PEPMASS=597.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-nitro tyrosine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H56N2O5/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-33(39)32(20-24)38(42)43/h9,14,20,22-23,25-31,37,39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31+,35+,36-/m1/s1 INCHIAUX=NCWMQULKELTROP-AUBJLIFYSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427374 SCANS=877 55.055038 15802.066406 55.092209 1959.328247 57.07074 17191.064453 66.380547 10812.473633 67.051659 2693.679443 67.054962 41802.007812 69.070587 42747.804688 71.086273 17926.373047 79.054787 24079.705078 81.065567 5498.637695 81.070457 147812.234375 83.081421 4618.125 83.086113 61282.066406 85.101624 10351.56543 91.05471 16945.771484 92.547333 5422.132812 92.553741 19204.291016 93.070374 46244.636719 95.085938 209639.984375 95.092499 2730.315918 96.089081 3042.908203 97.101509 44935.777344 102.96347 2159.76001 105.070137 307398.40625 106.073441 64593.421875 106.080406 4912.69043 107.085747 82109.320312 109.101387 170277.0 109.109047 5829.050293 109.283447 2460.014648 110.105209 2215.04834 111.117088 44454.039062 117.044937 4103.072754 117.070259 3427.132812 118.073502 2309.075928 119.085648 10449.313477 121.101212 97758.171875 122.096489 206155.265625 123.093391 1732.143921 123.099937 51099.070312 123.116837 82297.632812 125.132233 26708.275391 129.06987 5456.965332 133.05217 2875.756348 133.100845 16748.962891 135.106232 5564.823242 135.116714 138328.84375 136.039047 3805.507324 137.132294 50045.480469 139.147781 4333.658691 141.069687 4763.413086 143.085312 2851.03418 147.11647 25853.929688 148.039062 4684.210449 149.132309 168295.09375 149.144775 4312.510254 151.147949 30341.623047 155.084976 7220.395996 156.089203 4440.425293 161.132156 22911.964844 163.133682 3528.257812 163.136612 1896.155151 163.147812 113237.007812 164.034164 3683.916016 165.070084 3331.669434 165.163513 23225.140625 166.077087 5832.061523 167.083984 4175.812988 168.028763 9255.243164 169.101059 4382.855957 175.147827 18089.404297 177.163681 44428.828125 179.179169 17576.978516 181.04718 2080.255127 181.06041 145449.75 181.100708 13060.322266 182.043549 2809.689453 182.104568 8735.012695 183.117264 4701.092285 189.163528 36295.929688 191.179123 16228.975586 193.19458 24433.585938 195.116623 8441.018555 196.120407 3634.530029 199.111542 6546.015137 203.179321 58094.300781 205.194427 21620.369141 207.210526 21616.923828 210.039185 14148.157227 210.127274 12604.070312 211.131439 6499.136719 217.19487 30085.232422 219.210968 16027.177734 221.226868 6997.383301 227.046494 2120.064209 227.06575 139728.4375 231.210098 12846.823242 233.226105 5222.740723 235.242996 4669.012695 245.225616 19571.246094 247.241806 10975.689453 253.73407 2704.3125 259.242096 10997.082031 261.257507 20451.457031 266.196411 2756.891113 273.256927 2772.304932 275.27298 17879.546875 287.272552 4286.208496 289.288757 10750.921875 315.304657 4364.13916 363.294495 2580.988281 371.366241 139872.890625 457.381744 9372.136719 458.384857 39841.703125 475.393494 6918.513184 476.395782 33129.855469 524.963135 2735.47168 597.4245 192196.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427375 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=QZTFVHJNTKMLGF-XTYHEAIZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427375 SCANS=878 55.055119 17221.720703 56.2659 7698.03125 57.07056 12529.671875 60.82542 13209.407227 60.828892 125402.078125 65.039528 3952.700928 67.054977 32026.738281 69.070679 26979.662109 70.062279 4299.592285 70.065857 79337.171875 71.086037 14882.923828 79.054893 19176.199219 81.065598 8289.755859 81.07045 172787.890625 82.073662 7556.183105 83.081459 4684.583008 83.086121 54844.132812 85.101738 9104.544922 91.05471 17959.873047 92.549217 24217.162109 92.555763 10676.699219 93.070351 58899.816406 95.049316 3573.590576 95.079803 6265.12207 95.085953 196429.1875 97.101662 35800.738281 98.112457 3356.696045 105.070236 42684.925781 107.078484 4263.617188 107.085808 89182.679688 109.101433 129123.34375 109.109169 5257.84375 111.117081 34226.519531 112.112396 3786.008301 115.05442 67889.296875 117.057503 35451.074219 117.069962 7904.718262 118.06543 5188.098145 119.085587 35057.9375 121.064629 4336.083008 121.101303 98109.273438 123.116882 71140.578125 123.126053 4530.227051 125.132553 11187.425781 130.064713 8975.766602 131.048645 5478.102051 131.085861 4556.768555 132.065781 8057.614258 132.080719 159607.0 133.05423 6498.280273 133.064682 28419.779297 133.10112 35764.863281 134.059982 56432.207031 135.106171 5833.94043 135.116714 151536.375 136.862701 4520.070312 137.132324 28150.589844 138.052368 115641.671875 142.064987 27068.964844 143.072693 11429.757812 144.080475 10627.954102 145.085922 3358.950928 145.101135 13867.993164 147.116577 63541.558594 148.075409 48479.324219 149.12001 3868.153564 149.123459 2346.52124 149.132278 105710.367188 149.141937 3729.921875 151.147705 20860.412109 153.226288 3564.300049 159.067642 20313.576172 159.116974 12167.152344 160.047775 28644.103516 160.053497 20230.974609 160.07547 4065748.0 160.097519 24978.871094 160.103027 30079.326172 160.110748 9392.335938 160.118683 6182.906738 161.061172 4059.646484 161.078629 19395.136719 161.132233 113187.015625 163.147797 62687.265625 165.163589 11529.391602 173.13269 11705.791992 174.091339 10366.042969 175.14801 45358.847656 177.101974 54368.878906 177.163223 30274.580078 179.180054 7610.343262 187.148117 8509.46582 189.163483 26213.160156 191.179184 12655.085938 193.195129 20882.46875 201.163086 17354.222656 203.179886 28723.09375 205.195007 12720.631836 207.209915 15080.316406 215.180252 20229.306641 217.194473 19728.900391 219.21019 14708.368164 224.706284 3902.602783 229.195007 12298.419922 231.210449 6800.205566 233.225906 9766.430664 243.211197 16154.901367 245.225418 7515.341797 247.241394 10079.288086 257.225616 12592.347656 259.242157 11919.975586 261.256805 15761.823242 273.256958 7359.109375 275.27298 6515.164551 287.271118 7461.275879 313.287292 4075.805908 369.350586 85232.03125 370.355927 4967.507324 371.365051 34188.53125 388.392792 14951.783203 400.392944 1031426.6875 414.408081 6505.55127 506.394653 143919.109375 530.432617 11119.09375 543.342102 4490.431152 547.460876 2274288.75 547.635803 14449.72168 END IONS BEGIN IONS TITLE=CCMSLIB00017427376 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=QZTFVHJNTKMLGF-XTYHEAIZSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427376 SCANS=879 53.039631 3365.117188 55.055141 28703.238281 56.269878 3584.81543 57.070702 23615.388672 60.271259 3691.576172 60.825432 15833.196289 60.82888 136289.859375 60.871071 3963.890137 67.054977 55431.3125 67.430618 3875.813721 69.070534 52440.0625 70.065666 6008.652344 71.086182 35531.453125 73.863029 3596.279541 77.039429 5505.931641 79.054779 30233.417969 81.065567 8005.71582 81.070427 200707.578125 83.081421 7593.511719 83.086067 101432.265625 85.101517 14167.548828 91.054604 13970.381836 92.55304 41374.679688 93.070259 62594.140625 95.085907 314061.4375 97.095718 7697.947754 97.10154 83045.84375 105.070198 29136.880859 107.085747 105835.328125 109.101357 222640.234375 109.106697 3303.397949 111.116966 57185.207031 115.054382 87591.140625 117.057587 40908.554688 117.069992 7694.737305 119.085426 14016.331055 121.092529 4938.022949 121.101196 139586.53125 123.116829 121475.75 125.13224 26601.058594 130.064911 11961.803711 131.048676 5102.675781 132.080704 220904.421875 132.179703 4494.743652 133.06459 35786.574219 133.100891 24909.697266 134.059891 72444.570312 135.106079 9612.336914 135.116653 184513.3125 136.862244 7578.258301 137.132263 61843.878906 138.052643 40650.203125 139.14827 6402.727051 142.065094 37379.054688 143.072495 17283.033203 144.079987 4745.697266 147.116837 43709.472656 148.07547 96731.367188 148.086304 7294.028809 149.132263 217170.3125 151.147934 43585.445312 159.067261 20145.84375 160.024246 5812.06543 160.047638 41379.277344 160.053436 25438.818359 160.075409 5537616.5 160.097488 33845.222656 160.102921 40575.835938 160.111404 16031.157227 160.126297 5569.633789 161.132187 28333.591797 163.14772 150725.078125 165.163544 37102.128906 174.090759 12501.045898 175.147995 26642.697266 177.102036 37903.863281 177.163574 56493.945312 179.179077 18248.011719 189.163208 48214.507812 191.179199 16950.701172 193.194412 22954.605469 203.179153 62735.957031 205.195114 21729.625 207.21022 25345.457031 217.194382 48572.757812 219.210999 15534.224609 221.22493 9035.449219 231.210251 22659.132812 233.225037 9568.054688 245.225494 24242.914062 247.241333 17951.517578 259.241516 14456.03418 261.257141 33639.054688 273.257172 5972.572266 275.272766 26753.583984 287.273163 5674.067871 289.288513 12694.724609 301.286987 4445.388672 315.303589 5658.108398 329.321808 4829.893555 369.351166 10704.495117 371.36615 137492.53125 388.392914 13412.584961 400.392822 1255649.0 414.405945 6562.305664 506.39389 56233.21875 530.431519 20133.96875 547.460632 2439039.25 547.63324 14238.239258 END IONS BEGIN IONS TITLE=CCMSLIB00017427377 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=MFNCVXJQSDKUHE-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427377 SCANS=880 50.537701 1892.341919 55.055069 2369.889404 56.263081 2954.623047 56.26606 30542.347656 57.07058 5169.293457 60.82888 22189.568359 63.89481 1858.527954 67.054993 2827.380371 69.070412 8780.695312 69.152687 1871.197632 70.713516 1907.380981 71.086014 4146.642578 79.05471 8442.219727 81.07045 56935.117188 83.085907 9508.255859 85.101357 2806.25415 88.22934 1913.514404 91.054459 9048.414062 92.347321 1925.738159 92.550758 10055.976562 93.070312 19628.232422 95.079948 2507.0271 95.085983 39423.074219 97.101486 6062.339844 105.070259 14588.841797 107.085861 19118.445312 109.101357 21342.583984 111.116966 4229.181152 117.069656 13444.478516 118.065071 5489.216797 119.085457 14198.964844 121.101219 14382.458008 123.116676 12109.633789 131.085129 5821.484375 132.080856 9375.018555 133.101028 18756.103516 135.116776 18493.699219 136.036514 7991.04541 137.132126 3980.955078 138.052353 364981.1875 143.0728 6117.299316 144.056992 4667.424316 144.080597 645367.125 145.065094 2894.303223 145.101196 5903.646484 147.116745 25597.152344 149.132431 16130.773438 151.148026 5201.929688 157.573975 2167.048096 159.11644 12424.819336 159.187363 2233.921143 161.107132 18054.349609 161.132233 24997.671875 162.019089 5511.966309 163.147537 6153.277344 165.163666 3914.293213 173.132233 5898.50293 175.147705 15186.8125 187.147247 5124.025879 189.163254 8860.026367 201.163834 8111.00293 203.17923 8042.540527 215.178986 11072.064453 217.195389 5840.461914 219.211227 2571.554688 229.194717 4419.945801 233.226212 3807.042725 243.209671 6190.793945 257.225708 4548.585449 259.241791 3629.424072 273.256653 3627.613281 278.684875 2415.976074 287.273682 5429.708496 367.333527 3753.756836 369.350861 27985.140625 385.346558 7952.862793 398.377533 7338.140625 416.387695 134063.703125 461.920807 2633.340576 478.403198 2949.611084 482.941711 2588.671143 506.395782 550188.3125 506.549286 3811.392334 530.436096 5068.96582 547.370483 4910.643066 547.460999 392694.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427378 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=MFNCVXJQSDKUHE-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427378 SCANS=881 52.46442 2126.591309 55.055 3188.082031 56.2631 5105.815918 56.266071 23898.314453 57.070541 6271.652832 58.48064 1745.994873 60.825581 2848.717041 60.828899 26014.261719 65.43232 2051.591797 67.054787 7825.088379 68.050056 2540.65332 69.070663 11550.172852 70.06601 11338.625 71.086143 4550.376953 79.054741 7307.220215 81.07045 52410.460938 83.086021 10050.813477 86.2313 2000.459595 91.054626 9147.926758 92.550697 15330.310547 93.070229 15857.783203 95.085991 37025.265625 97.095734 2545.037354 97.101257 11019.824219 105.07016 22560.535156 107.085716 25931.029297 109.101387 26116.462891 110.09639 7091.155762 111.117264 5426.415527 117.070137 17607.556641 118.065262 9261.116211 119.085548 19998.689453 121.101189 18093.914062 123.116608 12517.553711 125.132477 2991.079346 131.085388 8685.675781 132.080765 10231.669922 133.100891 26218.927734 135.116852 30281.703125 136.037415 4124.731934 137.13208 5107.475098 138.041473 4969.435547 138.052353 244697.921875 143.07283 10392.575195 144.080597 739396.8125 145.083252 13324.958984 145.100998 10703.664062 147.116486 29602.503906 149.132584 10825.926758 155.060394 2962.770996 157.100632 2902.217285 159.091766 2789.948486 159.116882 19186.636719 161.106812 10745.975586 161.132233 30775.636719 162.109863 3272.812012 163.148071 6064.312988 173.132507 8258.867188 175.14743 13160.267578 177.163956 2690.801758 178.159286 2187.726807 179.178955 3987.319824 187.147995 9944.242188 189.163834 6254.794922 193.195404 4864.355469 199.123291 4295.92041 199.14798 4028.702881 201.163406 8705.038086 215.052216 2578.54834 215.179184 7986.040527 217.192993 2638.72583 220.904144 2566.434814 229.195328 5936.650879 233.225311 4869.253418 241.19371 2911.779297 243.211182 3452.782471 247.242249 3623.352783 257.229095 3400.593018 273.257599 3524.987793 285.797699 2509.800537 327.813599 2715.118164 341.318054 13021.626953 367.33493 14038.981445 369.351318 16067.416016 386.377625 5249.550781 398.336639 3425.184814 398.377075 277148.71875 404.388275 2615.131836 416.332428 3275.690186 416.387665 77226.007812 478.401031 2711.242676 506.395721 453682.6875 512.420837 3581.54834 529.451416 51633.132812 547.460876 474680.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427379 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Canavanine_5-Cholestan-3-one (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N(OCC[C@H](N)C(=O)O)C(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H58N4O3/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(36(30(34)35)39-18-15-28(33)29(37)38)13-16-31(22,4)27(24)14-17-32(25,26)5/h20-28H,6-19,33H2,1-5H3,(H3,34,35)(H,37,38)/t21-,22?,23?,24+,25-,26+,27+,28+,31+,32-/m1/s1 INCHIAUX=MFNCVXJQSDKUHE-BZTGRSCLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427379 SCANS=882 55.055119 17221.720703 56.2659 7698.03125 57.07056 12529.671875 60.82542 13209.407227 60.828892 125402.078125 65.039528 3952.700928 67.054977 32026.738281 69.070679 26979.662109 70.062279 4299.592285 70.065857 79337.171875 71.086037 14882.923828 79.054893 19176.199219 81.065598 8289.755859 81.07045 172787.890625 82.073662 7556.183105 83.081459 4684.583008 83.086121 54844.132812 85.101738 9104.544922 91.05471 17959.873047 92.549217 24217.162109 92.555763 10676.699219 93.070351 58899.816406 95.049316 3573.590576 95.079803 6265.12207 95.085953 196429.1875 97.101662 35800.738281 98.112457 3356.696045 105.070236 42684.925781 107.078484 4263.617188 107.085808 89182.679688 109.101433 129123.34375 109.109169 5257.84375 111.117081 34226.519531 112.112396 3786.008301 115.05442 67889.296875 117.057503 35451.074219 117.069962 7904.718262 118.06543 5188.098145 119.085587 35057.9375 121.064629 4336.083008 121.101303 98109.273438 123.116882 71140.578125 123.126053 4530.227051 125.132553 11187.425781 130.064713 8975.766602 131.048645 5478.102051 131.085861 4556.768555 132.065781 8057.614258 132.080719 159607.0 133.05423 6498.280273 133.064682 28419.779297 133.10112 35764.863281 134.059982 56432.207031 135.106171 5833.94043 135.116714 151536.375 136.862701 4520.070312 137.132324 28150.589844 138.052368 115641.671875 142.064987 27068.964844 143.072693 11429.757812 144.080475 10627.954102 145.085922 3358.950928 145.101135 13867.993164 147.116577 63541.558594 148.075409 48479.324219 149.12001 3868.153564 149.123459 2346.52124 149.132278 105710.367188 149.141937 3729.921875 151.147705 20860.412109 153.226288 3564.300049 159.067642 20313.576172 159.116974 12167.152344 160.047775 28644.103516 160.053497 20230.974609 160.07547 4065748.0 160.097519 24978.871094 160.103027 30079.326172 160.110748 9392.335938 160.118683 6182.906738 161.061172 4059.646484 161.078629 19395.136719 161.132233 113187.015625 163.147797 62687.265625 165.163589 11529.391602 173.13269 11705.791992 174.091339 10366.042969 175.14801 45358.847656 177.101974 54368.878906 177.163223 30274.580078 179.180054 7610.343262 187.148117 8509.46582 189.163483 26213.160156 191.179184 12655.085938 193.195129 20882.46875 201.163086 17354.222656 203.179886 28723.09375 205.195007 12720.631836 207.209915 15080.316406 215.180252 20229.306641 217.194473 19728.900391 219.21019 14708.368164 224.706284 3902.602783 229.195007 12298.419922 231.210449 6800.205566 233.225906 9766.430664 243.211197 16154.901367 245.225418 7515.341797 247.241394 10079.288086 257.225616 12592.347656 259.242157 11919.975586 261.256805 15761.823242 273.256958 7359.109375 275.27298 6515.164551 287.271118 7461.275879 313.287292 4075.805908 369.350586 85232.03125 370.355927 4967.507324 371.365051 34188.53125 388.392792 14951.783203 400.392944 1031426.6875 414.408081 6505.55127 506.394653 143919.109375 530.432617 11119.09375 543.342102 4490.431152 547.460876 2274288.75 547.635803 14449.72168 END IONS BEGIN IONS TITLE=CCMSLIB00017427380 PEPMASS=494.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=XWURGJGPOGIPKF-KZSQEHGRSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427380 SCANS=883 50.076172 1413.753418 51.927341 1724.324707 54.9291 2371.602539 55.054932 5345.799316 57.07058 6870.12793 65.868103 1666.268066 67.055008 10798.416016 69.070549 13956.477539 71.086029 6975.757812 79.054749 11425.361328 81.070488 70645.90625 83.08606 16330.584961 85.101692 3473.926025 85.175949 1942.125244 91.054604 8591.733398 92.550034 6582.660156 93.070351 20368.970703 95.085983 53679.136719 97.101608 12005.092773 98.814751 2001.588379 105.07016 26065.128906 106.42514 1853.857788 107.085762 27683.876953 108.011726 5317.166504 109.094543 3305.096436 109.101486 49238.144531 111.117203 12006.716797 112.66127 1766.817993 117.069687 1924.519775 119.010071 1826.833618 119.077858 3048.316406 119.085663 27492.630859 121.101242 27584.296875 123.116913 21120.541016 125.132492 5311.237305 126.014427 1813.640991 126.022003 64950.28125 126.030991 6743.681152 131.085953 4152.533203 133.101059 31357.894531 135.116776 48652.949219 137.132202 10678.28418 140.394165 1888.979736 145.100937 10465.442383 145.353439 2183.927246 147.116592 79125.085938 147.128525 3507.181641 149.132416 38170.046875 151.148163 5653.730469 159.116714 10043.612305 161.118896 4009.909424 161.132156 73054.382812 163.147614 13895.55957 164.037247 9947.755859 165.163452 10325.021484 173.132324 6278.657227 175.147903 34836.410156 177.163666 5977.17041 179.17955 7056.589355 184.485046 2486.099365 187.147491 9968.12207 189.163696 16335.232422 193.195084 6286.728516 201.163757 11539.279297 203.179092 13434.000977 205.195221 6309.419922 207.210953 4305.471191 215.178909 19522.947266 217.194595 13721.026367 219.21048 5274.446289 229.194168 13084.755859 233.225037 11452.166992 243.210297 18957.148438 245.226044 2633.873779 247.240952 7448.34668 257.22525 13875.740234 259.241669 13925.336914 261.256989 2646.625 273.256744 11329.119141 285.257294 2162.096191 287.271759 9288.894531 369.3508 160658.03125 370.994843 2894.320801 382.412994 2125.518066 403.316559 2625.435303 446.709412 2365.376709 494.365448 51521.578125 END IONS BEGIN IONS TITLE=CCMSLIB00017427381 PEPMASS=511.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=XWURGJGPOGIPKF-KZSQEHGRSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427381 SCANS=884 51.01815 1600.653076 54.929199 3075.980225 55.054901 4544.669434 57.070751 3643.781738 66.27961 1703.700562 67.054863 5374.356445 69.070534 14305.677734 71.086082 7060.47998 75.605347 1594.139771 79.054733 6586.362305 81.070473 68029.398438 83.086113 10582.655273 85.101662 3452.817871 91.054764 7536.40918 92.552231 19679.560547 93.070312 17499.099609 95.085968 41809.894531 97.101433 11338.587891 105.07016 19548.390625 105.225861 2160.108887 107.085739 19864.25 108.011421 4033.691895 108.798813 1909.570679 109.101517 37935.320312 111.11702 7897.870605 119.085732 21958.505859 121.101227 15685.9375 121.369072 1793.121094 123.116508 12562.62793 125.13221 2863.130127 126.021927 70213.789062 131.085556 3533.481201 133.10083 20379.583984 135.116714 46612.792969 137.132202 8021.78125 142.033112 5300.81543 145.100983 6775.867188 147.116592 65452.867188 147.128662 2639.833252 149.120987 3078.88501 149.132263 24623.794922 151.14801 2971.57251 159.116409 6136.164551 161.132294 59070.238281 163.148148 9532.658203 164.037048 5500.531738 165.163757 5858.177246 173.132477 6957.480469 175.147873 27991.068359 177.163742 4243.092773 179.178894 5327.208496 187.148132 7064.599121 189.163544 11164.978516 191.179108 4125.141602 193.19487 4312.947754 201.162949 11036.214844 203.179092 14333.124023 205.195297 5781.356934 215.178879 14792.108398 217.195694 6539.463867 219.21051 7156.255859 229.194473 10899.892578 231.210419 2911.773682 233.226273 8995.141602 243.210632 16030.144531 245.22496 5074.243652 247.241806 7614.163086 256.081665 2076.566895 257.225616 14542.49707 259.241943 10741.955078 271.240509 2288.357178 273.257751 8222.665039 287.273041 9827.254883 297.728699 2055.868164 299.271881 3010.180176 362.213501 2165.237305 369.350647 202898.0625 494.365051 64847.640625 511.385132 17515.447266 END IONS BEGIN IONS TITLE=CCMSLIB00017427382 PEPMASS=501.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Agmatine_5-Cholestan-3-one (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCNC(=N)N)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H60N4/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(35-19-6-7-20-36-30(33)34)15-17-31(24,4)29(26)16-18-32(27,28)5/h22-29,35H,6-21H2,1-5H3,(H4,33,34,36)/t23-,24?,25?,26+,27-,28+,29+,31+,32-/m1/s1 INCHIAUX=UWMHLVUBTZALHS-QKQRDVNLSA-N PUBMED=5-Cholesten-3-one_Batch2.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427382 SCANS=885 50.46299 1337.212646 55.720661 3478.935547 56.582401 1560.208862 60.92572 1471.047119 60.92881 1420.411987 69.070396 2270.358398 69.368393 1551.843506 72.08149 16746.294922 81.070328 6475.633789 83.085777 2854.432861 84.756104 1536.205444 92.5485 3821.813477 92.554024 4349.641602 93.070213 2310.352539 95.085983 6964.160156 97.076431 7278.089355 99.851196 1715.709961 105.070267 1631.94812 107.085823 2357.176514 109.10144 5209.350586 114.102783 66459.742188 116.070923 4645.374023 119.085533 2471.48584 121.161629 1663.616577 123.116943 2540.75415 135.116653 4409.587402 146.516388 1815.722656 147.116531 4654.838867 149.132416 5011.848633 161.13205 4062.116455 275.426147 1843.636475 369.350983 6876.181641 442.440033 41192.601562 501.495789 73528.945312 END IONS BEGIN IONS TITLE=CCMSLIB00017427383 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=MXHMJIKONWDSAS-AONBPMGASA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427383 SCANS=886 50.069489 2151.747559 53.039429 3738.334961 55.055069 43055.246094 55.601959 15529.086914 55.604988 105015.726562 56.05019 2997.947266 57.070721 43805.894531 67.020203 2365.325684 67.051514 5971.18457 67.054947 93180.9375 68.050133 13703.060547 69.070602 118975.1875 70.873154 2679.969727 71.08625 51124.574219 73.085953 2559.368652 73.092346 2397.601074 77.039497 5987.070801 79.050194 3872.121338 79.054832 89420.890625 81.070473 628031.0625 81.074188 9047.712891 81.075478 7620.171875 82.065659 7095.660645 83.086098 115403.445312 84.0811 13883.170898 85.101639 22102.392578 86.060654 19037.515625 86.096931 283453.28125 88.039818 4188.087402 91.054626 105023.21875 92.5532 27928.017578 93.07032 228828.21875 95.049591 13324.878906 95.085938 417668.875 96.080818 3410.053467 97.101547 95884.546875 103.053612 3000.869385 104.847054 3003.08374 105.04496 5177.543945 105.070168 224592.78125 105.075859 2904.546631 107.085747 239524.671875 109.101402 343613.0625 111.11705 89149.671875 114.055168 25749.640625 117.069977 19568.371094 117.711052 3396.862549 119.076797 5168.781738 119.085663 235667.59375 119.094429 4068.610352 119.098289 4509.104004 121.092247 6739.115723 121.101227 184359.171875 123.107407 3959.252197 123.116859 153555.71875 123.12619 3484.364258 124.112106 218398.546875 125.108902 4153.754883 125.132431 35075.535156 130.039917 2877.949219 131.085388 48270.777344 132.065399 97283.21875 132.08049 3755.896484 132.101791 349074.21875 133.101059 236824.671875 135.116699 461684.1875 137.132339 70010.203125 138.127838 6834.322754 139.147873 4885.274414 145.101028 81693.476562 145.111938 5756.150879 146.109192 3211.18457 147.116608 438068.90625 149.11998 5392.75 149.132324 226339.953125 149.144699 6767.555176 151.147873 47783.121094 158.109879 3453.475098 158.493347 2890.273682 159.1035 4390.137695 159.116669 90897.210938 161.132233 611789.5625 163.147827 87198.515625 165.163605 39883.742188 166.158463 5591.327148 170.105957 7457.589355 170.117264 425170.78125 173.132294 55419.367188 175.135635 4732.169434 175.147797 221416.84375 175.163254 6986.116211 177.163162 41782.132812 179.179016 32439.927734 184.133026 13467.071289 185.131866 6332.533691 187.147888 75822.234375 189.163376 85570.078125 189.179306 5736.780273 191.17897 19222.398438 192.72258 3302.157227 193.194885 41187.445312 199.147705 5616.321777 200.15593 3916.856201 201.163513 98436.554688 203.179169 83501.757812 205.194656 31418.894531 207.210266 31771.931641 212.1651 8157.875977 215.162842 1919.998779 215.179123 118042.335938 217.194534 59868.480469 219.210266 54876.1875 221.226074 12432.59668 229.194519 65079.59375 231.21019 12957.058594 233.225708 58731.972656 235.242096 4936.602539 243.209976 102412.921875 245.22551 22404.128906 247.241669 32996.511719 255.21051 4621.036621 257.225922 71583.476562 259.241364 63396.277344 261.256439 22873.630859 271.24118 9130.80957 273.257355 40494.425781 275.272858 9382.94043 285.256622 10015.131836 287.272858 48695.25 289.290314 4673.519531 299.273712 11076.06543 301.287567 17043.074219 303.303619 4196.950195 312.19809 3176.229492 313.28714 17305.763672 327.303345 17683.623047 343.337708 4115.993652 369.350647 639680.9375 454.43988 32654.46875 492.856873 3279.845703 500.445282 1981590.125 500.504181 24211.296875 500.5625 12487.070312 500.597382 13413.353516 END IONS BEGIN IONS TITLE=CCMSLIB00017427384 PEPMASS=500.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h11,21-23,25-30,34H,8-10,12-20H2,1-7H3,(H,35,36)/t23-,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=MXHMJIKONWDSAS-AONBPMGASA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427384 SCANS=887 50.203869 8693.208008 53.03957 10954.335938 55.055031 81358.476562 55.60487 9317.341797 57.06855 9286.977539 57.07077 107337.140625 67.05497 242699.734375 69.070602 250934.671875 71.086243 146571.640625 73.777618 9690.772461 77.039574 15204.996094 79.050247 11517.90918 79.054832 273198.1875 79.05925 19052.205078 81.070473 2537506.75 83.08609 316944.4375 84.268883 8619.041016 85.10173 105904.617188 86.096977 182485.59375 91.054703 207580.4375 92.549026 62247.285156 92.555611 37907.253906 93.070343 453859.6875 95.049477 30954.65625 95.085953 1048309.0 97.101593 278408.71875 103.053993 10950.558594 103.166786 11586.311523 105.070183 531627.125 107.078438 24876.775391 107.085777 584443.6875 109.101433 939119.9375 111.117081 235489.203125 117.070129 40562.421875 119.076881 13624.68457 119.085678 508051.53125 121.092232 19748.423828 121.101257 564454.4375 123.116882 433626.125 125.132362 118697.78125 127.148293 9869.708008 131.085495 101915.21875 132.065567 37222.832031 132.101837 339855.25 133.101089 559356.875 133.111389 19833.59375 135.053268 10165.957031 135.11673 963825.5 137.132263 198919.5625 139.147858 16599.724609 144.102402 13909.742188 145.100967 166769.671875 147.116623 1769296.75 149.119904 23233.0 149.123383 14376.085938 149.132294 746003.625 149.144547 20121.189453 151.147873 148718.015625 159.116623 231341.609375 161.132248 1385592.875 163.147858 242352.390625 165.163651 158576.65625 173.13237 168166.375 175.147888 766440.6875 176.801575 12210.428711 177.163315 91747.351562 179.179214 191403.25 186.140518 14946.841797 187.147675 196419.3125 189.146072 12194.161133 189.163528 350631.8125 191.179657 66704.453125 193.195038 141029.296875 199.14769 17636.488281 201.1633 264620.78125 201.241592 9377.332031 203.179184 324672.25 205.194672 122805.242188 207.211319 74048.109375 215.163055 7565.126465 215.179062 416909.625 215.199768 11948.382812 217.194672 168199.203125 219.210434 192707.203125 221.2258 34703.300781 229.194717 247912.265625 231.210312 53095.191406 233.225983 215088.921875 235.241287 36499.582031 241.194412 22910.128906 243.210266 444730.53125 245.226334 75432.921875 247.241394 152423.859375 255.209991 19075.558594 257.225983 236317.109375 259.241425 269520.96875 261.256989 66583.625 271.23999 31272.832031 273.257538 178583.859375 275.272156 21195.273438 285.257812 38807.6875 287.272705 240003.203125 299.273346 35305.199219 301.287598 47001.375 313.289215 66394.375 327.301422 12707.895508 343.073883 11486.525391 369.350708 3017851.0 500.446808 196903.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017427385 PEPMASS=566.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9-10,14,20,22-23,26-31,37-39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1 INCHIAUX=WHIXRASWCSQMIV-JZKHVEKLSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427385 SCANS=888 52.043819 2120.968506 52.5061 1750.513794 55.054901 8898.414062 57.070469 8681.466797 62.935291 25711.003906 62.942539 3852.671631 65.387657 2037.238525 67.052132 2041.904541 67.054901 26196.648438 69.070587 24385.765625 71.086113 10859.007812 72.116814 2083.867676 79.054817 19606.417969 81.065697 4422.977051 81.07045 105794.757812 83.085968 23846.642578 85.101624 5349.529297 91.054642 26820.324219 92.551758 9459.369141 93.07029 55370.769531 95.049339 3990.723633 95.079773 4349.066895 95.085892 101999.851562 97.101501 16685.226562 105.070099 49360.269531 107.049019 6493.504395 107.085777 50765.878906 109.065292 2457.400635 109.093674 2758.91748 109.101372 72194.570312 111.044258 12559.922852 111.116867 13996.74707 114.054512 2412.437012 117.069939 2964.287598 119.085564 49238.015625 121.101196 43835.335938 123.044197 21486.320312 123.053337 3445.312988 123.116783 31613.660156 125.132507 4660.362305 130.158813 8270.75293 131.085266 8482.234375 132.274994 2170.081543 133.09169 4306.80127 133.101074 50208.035156 135.04393 33439.5 135.106262 5196.847656 135.116608 107039.023438 137.059128 3092.51001 137.132095 13725.029297 138.065918 2616.744141 139.038727 49821.300781 145.101028 19053.830078 147.116531 93193.140625 149.121094 4233.525879 149.132278 46578.875 150.065369 9923.137695 151.147705 8722.354492 152.070312 96198.039062 152.082703 4656.501953 159.116882 20079.714844 161.132172 123386.914062 163.038559 8760.525391 163.147736 20156.279297 164.070938 3548.736084 165.162781 5254.075195 173.059494 3985.800049 173.132156 16619.552734 175.14772 43124.636719 177.055023 2591.952881 177.163162 5991.479492 178.09697 15274.524414 179.100128 5309.065918 179.178833 5130.790527 181.049026 71437.359375 185.131866 3547.344238 187.148376 15997.399414 189.163101 17969.431641 190.086227 22739.251953 191.180008 3473.393311 192.102676 2259.915039 193.194 6231.947266 195.123367 11795.131836 196.127426 5542.824707 198.075439 100499.890625 199.88089 2541.676025 201.163437 20068.162109 203.142822 26990.759766 203.179153 14117.665039 205.19426 6803.870605 207.210571 5655.426758 215.17894 21686.054688 217.194489 9244.818359 219.066055 2911.615723 219.173859 189840.796875 219.209229 8474.913086 229.194458 10493.939453 233.225723 12471.679688 236.091125 61550.785156 240.070221 2511.414062 243.209976 15528.920898 245.225418 4098.002441 247.240555 6363.244629 257.225128 8788.392578 259.240723 11495.320312 261.256592 4665.469727 273.256622 8605.855469 287.272644 7578.662598 313.288849 2961.110352 369.350403 113854.703125 369.397888 4678.677734 429.671478 2706.756348 520.412659 7643.016113 526.966614 2674.756104 566.416016 469348.5 566.488159 54130.578125 END IONS BEGIN IONS TITLE=CCMSLIB00017427386 PEPMASS=566.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H55NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9-10,14,20,22-23,26-31,37-39H,6-8,11-13,15-19,21H2,1-5H3,(H,40,41)/t23-,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1 INCHIAUX=WHIXRASWCSQMIV-JZKHVEKLSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427386 SCANS=889 51.297161 1757.679321 55.055038 8772.144531 57.07053 7584.993652 64.850967 1781.184082 65.673859 1991.315674 67.054916 25680.300781 69.07061 23329.929688 71.086159 12551.374023 79.054871 19581.125 81.070427 102749.484375 83.086067 29729.556641 85.10157 6124.922852 91.05468 20037.609375 92.552727 14608.37793 93.070251 42958.265625 95.049423 2338.422119 95.085899 93594.804688 95.09079 1578.73291 97.101509 29104.919922 105.070168 52788.410156 107.085793 47415.183594 109.101379 81926.859375 109.106796 1484.556763 111.117027 22758.6875 117.069893 2249.268311 119.085617 52839.058594 121.101173 49364.546875 123.116783 47273.558594 125.132263 8091.509277 131.085388 7756.017578 133.101089 58717.671875 135.044281 5984.599121 135.116669 90194.695312 137.132004 15967.584961 139.03862 5279.629395 145.101166 15538.262695 147.116592 163573.0 149.132278 70604.28125 151.148056 12675.6875 152.070374 16630.460938 159.116272 20144.425781 161.132202 137031.3125 163.14772 17734.255859 164.070953 2675.01416 165.163528 15698.241211 165.791718 2250.625732 173.132538 13463.685547 175.147873 66102.359375 177.163483 9331.433594 179.17926 9722.610352 181.049652 12195.279297 185.132874 2088.194824 187.148331 13719.545898 189.163345 27448.476562 191.178986 4612.45459 193.194977 9017.029297 198.075668 31270.693359 201.163177 20892.212891 203.178802 28169.578125 205.195007 10578.480469 207.210281 3846.474121 215.17926 35746.078125 217.194565 16284.870117 219.210526 17460.613281 221.225754 4165.92041 229.194244 16489.775391 231.209045 3793.886475 233.225464 17721.361328 235.244247 3760.807129 243.210159 34927.441406 245.225571 5631.978516 247.241226 16219.057617 252.231171 2346.628662 255.210968 2469.297852 257.22583 29620.970703 259.240936 24885.755859 261.256927 8973.785156 273.257355 16916.416016 279.366211 2921.70166 285.254639 2595.368164 287.272766 21364.623047 299.270966 5469.004883 313.28775 6163.689453 369.350525 274552.28125 371.358765 2552.432129 566.419434 18854.095703 END IONS BEGIN IONS TITLE=CCMSLIB00017427387 PEPMASS=536.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=RAINGAYCXVYGCL-CAATVVDLSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427387 SCANS=890 51.460411 13936.262695 53.039391 27311.617188 54.063999 14339.602539 55.055038 159597.34375 57.070702 205732.21875 59.60495 69275.671875 65.03936 23718.34375 67.051567 32703.599609 67.054939 473207.71875 67.058533 24637.515625 69.070557 502835.21875 71.082642 19803.628906 71.086197 285370.75 71.676598 13125.953125 77.039337 43054.3125 79.050133 26330.123047 79.054787 569179.1875 81.070427 6377188.0 81.074188 94062.664062 81.078087 42296.472656 81.08004 44812.273438 83.086052 580844.4375 83.09021 8581.447266 83.091164 21193.990234 84.17498 16134.258789 85.101646 156293.6875 85.945137 15759.740234 91.054626 568138.25 91.060318 29364.986328 92.5522 105968.390625 93.070267 1027458.75 95.049568 102503.921875 95.085892 2095250.25 95.090523 42921.097656 97.101463 484651.40625 105.044373 15409.837891 105.070091 985298.25 107.085716 1040138.875 109.064636 24947.804688 109.093643 32453.074219 109.101357 1649174.75 111.116989 417382.15625 112.717903 14809.094727 116.919998 13777.974609 117.069946 94609.0 119.04911 221250.765625 119.076813 36288.738281 119.085587 976049.875 119.094437 21574.183594 121.092163 32505.050781 121.101173 1021046.1875 121.942673 18326.677734 122.096939 21173.927734 123.116798 801452.375 123.126137 24622.628906 125.132446 221567.3125 127.147743 17796.480469 131.085403 223048.1875 133.090256 17044.308594 133.100998 1084302.125 135.116623 1664838.0 136.051849 31401.722656 137.059784 32853.820312 137.122543 30167.109375 137.132294 354463.0625 139.147934 58742.265625 145.100998 326350.96875 147.116547 2718328.25 149.120026 39067.714844 149.132248 1343800.125 149.144608 34759.371094 151.049652 25163.316406 151.075073 3728638.5 151.147827 287166.375 159.116608 405237.78125 161.132141 2324664.25 163.14772 455852.0 165.163528 310844.0625 168.101547 1188166.75 168.116425 27197.351562 173.131989 227159.21875 175.147781 1292344.625 177.16362 194825.015625 179.17923 262168.25 180.10199 80557.5 185.131165 22198.068359 187.14769 341708.875 189.145889 26880.105469 189.163376 724872.3125 191.178589 125282.242188 193.194626 239716.625 199.147644 20521.900391 201.163361 513145.1875 201.182007 33677.21875 203.179031 588719.625 205.194595 237457.859375 207.210144 171783.78125 215.179047 655398.8125 217.19458 308728.4375 219.210358 310563.78125 221.226074 68088.554688 229.194489 449107.625 229.217804 20935.738281 231.210312 67629.34375 233.225601 356813.0 235.241577 72840.9375 241.195221 35490.78125 243.190872 12749.888672 243.210098 834917.4375 245.225754 128789.765625 247.241486 234156.859375 249.258087 21646.654297 255.210587 32448.347656 257.225464 449353.34375 259.241394 440858.90625 261.258118 141940.125 271.240997 66235.445312 273.228149 30788.023438 273.256561 291766.53125 275.273285 34335.574219 285.25647 87894.71875 287.27243 391410.53125 299.272614 68143.0625 301.288879 153943.765625 313.287231 98720.6875 327.304535 43947.261719 369.350464 4621629.0 370.353302 33411.472656 536.445374 1505763.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427388 PEPMASS=536.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C36H57NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10-11,15,22,24-25,28-32,37-38H,7-9,12-14,16-21,23H2,1-6H3/t25-,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=RAINGAYCXVYGCL-CAATVVDLSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427388 SCANS=891 51.083549 15240.744141 53.039371 29517.154297 55.055061 124205.023438 57.070671 127819.023438 59.601528 110426.25 59.604851 1059137.625 65.039177 35627.503906 67.054947 240244.859375 69.067383 27426.263672 69.070602 312778.0 71.086273 132416.6875 73.440392 16254.670898 79.054832 271698.125 81.065659 42972.328125 81.07045 1094531.125 81.075089 12857.081055 82.600197 19407.091797 83.081528 22906.333984 83.086113 341720.0625 85.101578 39461.988281 91.054657 1249162.375 91.059639 17964.816406 92.553284 129874.101562 93.064529 37568.40625 93.070297 623682.6875 95.049492 321902.03125 95.085922 1356155.625 95.091202 16407.822266 97.101486 288186.0625 103.054222 23035.615234 105.070084 748607.4375 106.065201 34310.402344 107.085762 646383.375 109.093689 30306.949219 109.101372 910791.75 109.106979 16781.007812 109.108871 18128.060547 111.117058 187330.640625 117.070099 50255.367188 119.049171 1337860.125 119.085632 659931.5 120.329979 18424.380859 121.039413 52113.34375 121.064682 61168.378906 121.092453 23685.091797 121.101219 645579.75 123.08033 74646.78125 123.116669 400408.40625 125.132683 60314.3125 131.085373 126461.320312 133.101059 675629.6875 134.059753 92850.1875 134.108521 35303.917969 135.106232 46426.847656 135.116699 1188188.125 136.05162 230760.953125 137.059525 213904.46875 137.132339 179108.265625 138.065979 63450.546875 139.147247 21199.976562 139.623474 21000.21875 145.100967 253463.625 147.116577 1073062.25 147.128571 30334.738281 149.059433 108776.0625 149.123474 18850.097656 149.132294 562890.625 151.049744 81348.171875 151.054764 44915.433594 151.075134 11704998.0 151.107819 36056.695312 151.147842 93854.148438 157.064774 22648.220703 159.116547 320849.65625 161.132172 1448280.5 163.07486 24977.275391 163.14772 227736.671875 165.163193 55818.828125 166.085983 658368.125 168.101578 480310.65625 172.063538 20136.990234 173.132492 146891.21875 175.147797 406160.6875 177.163406 80132.171875 179.179184 63378.1875 180.101746 48076.875 187.147842 191932.578125 189.09082 53754.273438 189.1633 187367.625 191.179565 29067.111328 193.195175 77838.90625 201.163101 212093.078125 203.179565 135885.203125 205.194809 48373.574219 206.117188 3143793.0 207.210114 72949.445312 215.179214 233607.6875 217.19458 108703.0 219.210846 77876.210938 220.133331 42687.445312 221.226807 36874.585938 229.195114 119288.898438 233.226135 114011.632812 243.210205 136469.765625 245.226959 25632.673828 247.241806 72425.882812 248.164246 37528.558594 257.225159 114907.273438 259.241241 126948.757812 261.256866 52101.789062 273.256622 56120.449219 287.272919 85261.539062 299.27298 35925.882812 327.305542 35961.871094 369.350861 684900.375 369.397522 35776.046875 386.37616 206533.421875 398.376953 66928.335938 424.321014 24549.25 536.274658 107271.007812 536.445068 18985310.0 536.575989 90986.414062 536.61499 117349.320312 END IONS BEGIN IONS TITLE=CCMSLIB00017427389 PEPMASS=531.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-12,24-26,28-29,31-34,38-39H,8-10,13-23H2,1-5H3/t26-,28?,29?,31+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=BFJLXZPQYDJPPT-DUXVFZSCSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427389 SCANS=892 55.05508 194905.03125 57.07077 175815.53125 59.04678 22624.251953 59.0485 62245.355469 59.051701 598092.6875 61.161831 20530.283203 67.051567 19463.339844 67.054962 291125.90625 69.067291 24427.021484 69.070618 304655.71875 70.06591 178340.875 71.086143 199515.59375 71.275513 14805.139648 77.039398 23345.994141 77.880402 19522.148438 79.054878 172799.984375 81.070442 1256946.5 82.07354 38092.867188 83.086067 611810.4375 83.09108 20168.076172 84.081551 18526.521484 85.101738 100957.875 89.077812 17851.888672 91.054626 127737.609375 92.548157 68613.695312 92.554718 119733.515625 93.07032 413119.96875 95.085953 1642513.125 95.090721 24512.492188 95.092278 20931.498047 96.089394 31440.617188 97.101547 389824.78125 97.107567 14743.106445 104.786819 18727.783203 105.070251 153810.71875 107.085747 635425.4375 107.091507 18060.751953 109.09362 24655.226562 109.101379 1355852.75 109.109093 47345.671875 110.105087 32786.941406 111.11702 312618.875 115.054367 60024.273438 115.367577 19198.181641 117.057411 36561.679688 117.069962 416208.8125 118.065323 249303.53125 119.085548 132365.84375 121.101227 764560.25 121.10791 13886.006836 123.107727 29048.828125 123.116867 696972.125 125.132507 125748.625 127.05439 25802.873047 132.080582 299416.59375 132.863449 21754.054688 133.100861 166645.765625 135.106308 45720.492188 135.116699 1204647.75 137.132309 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NAME=Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=BHFAQOFLCFORHF-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427390 SCANS=893 53.039459 10972.93457 55.055099 127801.984375 55.824669 44453.074219 55.82885 225149.6875 57.068279 7718.771484 57.070709 102182.601562 59.692822 6891.273926 59.931759 6052.968262 65.039459 5842.716309 67.054977 241343.78125 68.050034 13666.84375 69.066887 8099.356934 69.07061 235001.703125 71.086273 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301.290405 14507.34375 315.306458 20854.275391 329.320587 18853.660156 371.366241 546862.0625 424.503876 8521.458984 456.457458 40732.953125 502.309174 36569.367188 502.463898 3988304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427391 PEPMASS=502.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Leucine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CC(C)C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO2/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-20-25(34-30(31(35)36)19-22(3)4)15-17-32(24,6)29(26)16-18-33(27,28)7/h21-30,34H,8-20H2,1-7H3,(H,35,36)/t23-,24?,25?,26+,27-,28+,29+,30?,32+,33-/m1/s1 INCHIAUX=BHFAQOFLCFORHF-AXNHSKJXSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427391 SCANS=894 53.37159 7292.924805 55.054989 122666.5 55.825951 33744.738281 55.82896 251773.515625 56.372929 6602.10498 57.070641 84372.210938 62.168362 8212.141602 63.143822 7928.708496 65.422729 8138.978516 67.054947 198208.5 69.066803 12193.947266 69.07061 236899.46875 70.988861 8226.694336 71.086243 122233.734375 79.054817 132473.78125 81.070442 817590.375 83.086067 462417.28125 83.091087 17380.726562 85.101753 64073.128906 85.469757 9898.96582 86.096931 1751992.125 86.174896 8547.25 88.765999 7944.10791 91.054642 47286.089844 92.552834 59691.78125 93.070312 322994.6875 95.049606 15169.262695 95.08593 1306884.75 97.095657 17668.529297 97.101547 268041.5625 103.017303 8940.337891 105.070068 54303.6875 106.386398 9752.298828 107.04277 9728.099609 107.078407 17961.337891 107.085777 487879.8125 109.101387 1052093.75 111.116982 239271.484375 114.807922 8758.092773 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217.194565 182480.234375 217.214066 12052.386719 219.210312 84901.5625 221.226822 45702.246094 231.210556 76376.179688 233.225967 24068.302734 235.242905 28241.255859 245.22641 81245.640625 247.241608 62688.46875 249.256149 26400.322266 259.241699 54328.496094 261.256927 120038.046875 273.257446 11363.594727 275.27359 93673.007812 287.272919 22655.769531 289.288483 40625.984375 301.288269 24318.957031 315.304199 21729.492188 349.811798 10543.25 371.366028 678780.5 456.454865 27724.523438 465.121429 9339.755859 502.460724 4826728.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427392 PEPMASS=482.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius 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237914.015625 231.21109 260981.6875 247.240997 259268.875 261.257812 616167.125 275.272217 243810.84375 321.576385 194617.6875 369.34613 204928.21875 371.365845 1025794.625 400.391724 2966529.75 445.905365 226785.03125 480.430359 387952.34375 482.217773 356213.71875 482.300964 1927543.75 482.333649 1537911.0 482.445709 284287808.0 482.561066 1625028.5 482.590698 1777401.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427393 PEPMASS=502.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 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56254.257812 503.42926 10593.238281 END IONS BEGIN IONS TITLE=CCMSLIB00017427394 PEPMASS=502.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H55NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h20-29,34H,6-19H2,1-5H3,(H,35,36)/t21-,22?,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DIFKNOPVNMPJAJ-ABPXDCQZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427394 SCANS=897 55.055099 32268.636719 55.820122 4925.634766 55.82201 15758.62207 55.82505 83054.40625 55.82893 15275.107422 57.07074 29684.111328 57.606781 2170.855713 64.602562 2062.730469 67.05497 65470.472656 68.05014 34968.195312 69.070648 59872.617188 69.074043 1373.35437 71.086227 29721.646484 79.054893 31492.578125 80.050041 2353.848877 81.07048 247268.78125 82.073807 9094.515625 83.086113 124169.632812 83.091171 3748.246826 84.045013 2529.928223 85.101646 16854.539062 86.060577 214041.484375 86.068336 3146.559082 86.096962 84620.804688 91.050133 2690.782959 91.054527 14068.899414 92.546944 2824.654297 92.553131 22348.523438 93.070358 82017.070312 95.049454 3923.450928 95.085968 324495.8125 96.08931 2960.31665 97.10157 70794.984375 105.070183 24156.591797 106.121719 2098.377441 107.085823 117950.382812 107.093437 2489.636719 109.093681 4134.709961 109.101418 255875.5 110.104362 2727.500732 111.117111 45407.171875 114.05542 12507.394531 119.085632 21407.207031 120.080933 3176.953613 121.101257 143491.1875 121.110382 3090.855469 123.055557 3474.445068 123.107773 3643.772461 123.116852 118459.65625 125.132317 19497.361328 125.603897 4804.017578 130.049835 13667.384766 131.085327 5920.530273 132.044754 3447.756592 132.06546 623636.0 132.094009 2449.119629 132.101776 130277.382812 133.068695 7427.01123 133.10112 27128.257812 134.104843 2676.276367 135.116699 201264.0625 136.1203 2829.439941 137.132446 59468.535156 138.06604 3113.685547 143.085175 2976.711426 145.100739 5893.988281 146.096313 4432.086426 147.116714 41646.867188 148.119644 4259.100586 149.132385 218241.515625 150.135193 4282.656738 151.14801 29739.273438 157.100769 9535.013672 159.116806 8598.085938 161.132202 29963.910156 162.136536 3633.563477 163.147934 131486.03125 163.157852 2816.859375 163.16185 4684.959961 165.163834 22232.134766 171.116714 4236.781738 174.127747 3647.631104 175.148071 26220.802734 177.163681 54097.398438 179.179123 18361.494141 189.163788 48559.09375 191.179138 19723.09375 193.194931 23771.408203 202.096817 6933.635742 203.160324 2664.012451 203.179291 64784.238281 205.194641 16779.871094 207.21106 21433.570312 211.687988 2435.699219 216.112198 5317.236816 217.194778 39758.65625 219.210724 16619.791016 221.225342 5923.817871 228.111954 6054.979492 231.210541 12786.31543 233.225723 6880.73877 235.240921 4837.762207 243.210968 3526.093994 245.225967 15221.305664 247.24115 13473.009766 253.193756 3417.399414 259.242279 11722.731445 261.257111 24778.4375 273.256195 4027.275391 275.272583 16167.848633 287.272064 4724.354004 289.286957 10540.500977 296.174408 4974.975586 301.287628 4197.950195 315.302094 4087.272949 325.287994 4094.098389 365.319275 6289.854492 367.329651 4070.627686 369.350769 3581.773682 370.353455 6458.087402 371.365479 107187.828125 380.329285 10070.87793 456.412476 3753.064209 502.420898 1503772.25 502.574493 17490.601562 502.61322 9075.90918 502.660522 3749.875977 503.435577 3058.127441 END IONS BEGIN IONS TITLE=CCMSLIB00017427395 PEPMASS=513.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H53NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h20-27,30H,6-19H2,1-5H3,(H,31,32,33)/t21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=BUSVYYKECRDCDP-LCAPWBFGSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427395 SCANS=898 55.054852 2715.382324 55.153351 11046.006836 57.070641 3044.063721 59.20977 1700.333618 59.77457 1581.246582 66.379883 2425.647949 67.05484 5187.541016 69.070396 4325.735352 71.086159 4177.835449 71.166817 1678.16748 79.05471 3349.89917 81.07045 22002.275391 83.086243 10137.591797 92.552567 8310.024414 93.07029 6384.214844 95.08593 28811.144531 97.101608 10531.063477 105.070358 2362.676025 107.085762 14053.306641 108.011574 3688.030273 109.101402 27292.771484 111.116867 5928.334473 111.859711 1939.077515 121.101219 14270.367188 123.116867 15498.536133 125.132607 3054.297607 126.021927 114634.421875 129.850204 2244.607666 133.10112 2871.40918 134.834915 1659.339355 135.116745 24006.34375 137.132217 8017.336914 147.116577 4341.366211 149.132339 24605.224609 151.147995 5825.300781 161.132187 2724.766357 163.147949 14692.103516 165.16394 3292.567627 177.1633 7371.819336 177.895676 1838.839111 179.17926 2614.70166 189.163696 5373.166016 191.180115 2701.344727 193.195496 3181.810547 203.17923 9648.916016 205.194397 2455.162354 207.210953 3756.854004 216.077942 1942.741821 217.19487 5963.610352 231.209747 2803.532959 245.226517 2143.114502 261.256897 3556.810303 275.274078 2679.922852 283.385529 2159.904297 371.367096 16014.825195 382.355286 4357.577637 496.380646 229221.4375 496.438904 2862.69458 END IONS BEGIN IONS TITLE=CCMSLIB00017427396 PEPMASS=591.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=JDWURNVAXILJOS-MXKOYQACSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427396 SCANS=899 53.49852 1867.307251 55.055019 12545.993164 57.070431 7745.666992 61.297699 2036.808105 65.716507 23593.283203 67.055061 23225.255859 69.070633 22418.869141 71.085861 9436.267578 74.0242 3453.579834 77.319321 2020.032593 79.054878 13605.026367 81.070473 74591.164062 83.086052 33674.078125 85.101486 3873.459473 86.410103 2114.504639 91.054512 5964.167969 92.550293 20785.246094 93.065514 2277.298584 93.070374 31105.572266 95.079788 3841.275391 95.085953 105791.414062 97.101486 21104.154297 103.053726 2564.532959 105.069862 8412.4375 107.079323 3248.080811 107.085823 40864.023438 109.101433 90881.148438 111.117073 16719.388672 114.05471 2637.512695 114.355103 2297.596436 115.05423 4339.07959 119.085533 6023.018555 120.08062 5603.366211 121.101196 49904.117188 123.116837 38508.972656 125.132103 8135.291504 130.064957 3494.920166 131.048752 2885.639648 132.080307 6802.04834 133.100861 8353.171875 134.059937 57716.398438 135.116714 67654.96875 137.132309 22790.501953 146.059433 4653.903809 147.116867 16093.931641 148.063278 5210.391602 148.075485 190655.828125 148.084763 3314.980469 148.087692 4622.630859 149.132309 69634.773438 151.147873 10083.845703 158.059937 15628.603516 159.067825 4579.552246 160.038376 3978.110352 160.075378 55067.972656 161.132248 18567.865234 162.054626 245647.953125 163.147659 38567.410156 165.163666 9855.100586 175.086166 17245.150391 175.14801 10807.491211 176.069305 2704.693115 177.163315 13419.234375 179.178406 6101.625 186.054367 23000.226562 189.163635 11956.8125 191.179764 8147.409668 193.194717 11542.675781 197.186569 2213.859131 203.179138 17924.169922 204.065186 589666.9375 205.194824 8030.57959 207.210266 4088.782959 217.194702 12620.606445 219.209641 4307.686523 221.09166 107767.875 221.225876 3608.931396 229.195389 3345.061523 231.210571 6530.32373 233.226028 5755.291992 235.241104 3155.914307 245.225388 4911.219238 247.241318 4371.824707 259.242981 5170.161621 261.257568 10973.672852 275.273529 8704.433594 289.2883 2786.280029 365.392792 2660.347412 369.349945 17788.585938 371.365967 40484.695312 388.393951 5881.652344 444.382782 66518.984375 469.740326 2813.501465 574.424011 4922.034668 591.450684 424050.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427397 PEPMASS=591.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-hydroxytryptophan_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H58N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h10,14,21-24,26-27,29,31-33,35,39-41H,6-9,11-13,15-20H2,1-5H3,(H,42,43)/t24-,26?,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=JDWURNVAXILJOS-MXKOYQACSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427397 SCANS=900 55.05508 24024.298828 57.070702 16675.455078 57.084888 2269.215088 65.712891 5474.857422 65.716637 51015.71875 66.790977 2493.013184 67.054947 48799.414062 69.070633 45977.910156 71.086258 28145.070312 74.024353 13367.553711 78.687424 2331.457031 79.054749 29844.769531 80.039093 2185.207275 81.070473 172514.109375 82.07373 4760.191406 83.086067 79709.132812 83.430099 2411.561035 85.101562 8955.578125 91.054832 13211.30957 92.512619 2576.708252 92.551308 17703.162109 93.070297 60042.449219 94.895447 2842.236816 95.08593 240120.890625 95.091133 3453.583008 97.095863 3598.062256 97.101562 52199.6875 102.867943 2975.497803 103.054337 4857.295898 105.070343 17991.087891 106.065193 5516.222656 107.085777 81886.5625 109.10141 183893.234375 109.106781 2339.179443 109.1092 5921.262695 111.116959 34592.761719 113.697304 2792.599365 115.054291 6591.394043 117.05748 4131.77832 119.085587 11736.783203 120.080566 9046.083984 121.092361 4007.445801 121.101227 125500.539062 123.116867 97378.179688 125.132477 18234.308594 130.065414 4755.269531 130.266937 2522.162598 131.049454 6219.158691 132.08075 14023.5 133.052032 7629.676758 133.100861 20510.265625 134.059906 118378.890625 134.06781 2774.573975 134.07016 5010.528809 135.116699 160143.6875 136.120056 4273.594238 137.132294 45057.578125 139.147919 3748.277832 146.059845 11962.777344 147.116592 38316.0625 148.075455 530384.625 148.119308 6436.65625 149.132324 171530.71875 149.144592 4830.702148 151.148056 31978.070312 158.059982 39261.179688 159.068039 14026.537109 160.039139 6143.782715 160.075439 121047.609375 160.08902 3622.806885 160.119095 2932.109375 161.132462 32798.992188 162.054688 506173.84375 162.134995 4764.263672 163.147888 105000.023438 165.163315 23625.779297 175.086578 31316.890625 175.14801 25246.197266 176.070297 5165.773438 177.163467 44151.933594 179.179459 18512.582031 186.054794 49435.203125 189.163666 40383.1875 191.17955 18437.572266 193.194656 24564.765625 203.179092 49518.929688 204.025284 9485.507812 204.065216 1276550.125 205.068222 8420.170898 205.194839 17435.261719 206.070251 3039.342529 207.21048 15061.345703 217.194824 29877.810547 219.210129 14126.439453 221.09169 200331.671875 221.226028 6143.763672 231.210175 14008.537109 233.225861 5697.753418 243.2117 6984.930664 245.22612 16347.410156 247.241348 10231.878906 257.226593 4096.561523 259.241852 13181.469727 261.256653 25575.886719 275.271454 15000.554688 287.273956 6295.646484 289.288055 7642.394531 294.203308 2790.560059 315.305328 5371.984375 369.350647 14565.152344 370.354797 13759.313477 371.365814 108553.140625 383.065308 2965.797607 388.392761 17707.738281 392.16214 2609.494141 444.319458 5834.078125 444.382416 161635.625 545.446411 10507.591797 574.420959 14282.417969 591.450623 933126.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427398 PEPMASS=508.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZXXNRTBFBVQOBA-XWUVXGAISA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427398 SCANS=901 53.039501 9949.932617 54.493229 128358.882812 55.055038 83320.476562 56.49131 54650.308594 56.4944 421370.59375 56.961891 7108.424805 57.070641 61319.066406 67.054939 148633.96875 69.070587 180033.90625 71.086121 75231.289062 72.168083 7934.905273 79.054779 155957.53125 79.764763 8425.446289 81.070427 596387.5 81.074211 6471.025879 82.065376 9384.508789 83.086014 213092.546875 85.101646 22604.611328 91.054642 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BEGIN IONS TITLE=CCMSLIB00017427401 PEPMASS=508.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-10,12-13,24-25,27-28,30-33,36-37H,6-8,11,14-23H2,1-5H3/t25-,27?,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZXXNRTBFBVQOBA-XWUVXGAISA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427401 SCANS=904 53.039391 50428.570312 53.679298 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247.242188 167551.96875 259.24176 185537.4375 261.256866 425883.5 275.272369 191226.34375 287.272003 52803.308594 289.288971 141165.421875 301.289062 53060.554688 315.30484 46498.335938 328.29837 45101.152344 329.322388 44279.140625 371.366455 1096318.75 388.393402 194035.359375 508.292786 269811.6875 508.450134 47169168.0 508.571716 240665.859375 508.606995 309954.375 509.44931 90594.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017427402 PEPMASS=548.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glucosamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H57NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h9,18,20-21,23-31,34,36-39H,6-8,10-17,19H2,1-5H3/t21-,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=YPNGJBISDYSTPV-UFBQPSCBSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427402 SCANS=905 53.03944 3651.170166 55.055069 30153.53125 57.06868 2882.627197 57.07074 31016.34375 58.93541 15271.1875 60.045101 7439.850098 60.9366 12940.78418 65.039291 4943.420898 67.051598 4507.253906 67.054977 75696.320312 69.070602 82858.023438 71.08625 45506.503906 72.045067 18383.523438 74.097183 2384.88623 74.198212 2359.661377 77.039383 4389.164062 79.050194 4136.36377 79.05481 84171.375 79.059258 6110.937988 80.050133 7338.874023 81.070473 659918.8125 81.074242 10432.040039 83.08609 97828.71875 83.091164 3685.571777 84.044891 25294.373047 85.028938 5908.992676 85.096603 3651.929932 85.101669 35189.257812 90.949089 2865.902832 91.054649 67879.679688 92.335968 3122.855225 92.547684 4219.214844 92.553947 13890.655273 93.07032 147215.125 95.049583 10026.879883 95.085953 340176.0 96.044884 4818.577148 97.029091 2816.050537 97.101562 89249.007812 98.060242 6876.304688 105.045174 3482.443115 105.064034 2343.875244 105.070122 189871.171875 106.065727 2639.156982 107.078293 6032.018555 107.08577 179263.71875 109.10141 313939.1875 111.117073 78531.9375 111.124474 5132.981934 114.055138 6164.657227 117.070389 11639.417969 119.076828 5019.09082 119.08564 173301.25 119.094559 3696.94043 121.039597 6724.899414 121.092117 5068.739746 121.101257 175077.734375 121.11055 3432.968262 123.107483 4282.140625 123.110229 2359.654297 123.116837 156300.140625 123.125923 5033.771484 125.132301 32528.980469 126.054916 14317.776367 127.039124 5299.91748 128.071854 3524.382324 131.085495 31700.205078 133.092911 3449.824463 133.101089 181359.3125 135.116699 320342.5 137.132248 54645.855469 137.141846 4127.084473 137.366287 2729.629395 139.148056 6735.477539 144.065323 22420.15625 144.081467 3388.724365 145.10112 64791.574219 145.112076 5558.777832 147.107147 8385.282227 147.116623 528808.75 149.119736 5232.169434 149.122665 3316.299072 149.132324 241945.75 151.147873 46756.550781 159.116669 73331.140625 159.129257 4909.430176 161.120926 7333.945801 161.132233 460728.875 162.061996 5775.066406 162.064865 3201.544922 162.075836 181966.96875 162.090103 4507.702637 163.147812 64061.078125 163.160324 4711.424805 165.163498 51613.445312 173.132172 50500.5625 174.077026 3029.341553 175.131622 3486.765381 175.135071 2713.327637 175.147842 239857.53125 177.163544 36678.570312 179.17923 47949.765625 180.086288 83316.570312 185.131607 4135.708008 186.141098 3584.329346 187.147827 54844.601562 189.163559 110256.367188 191.178864 21402.294922 193.194748 38929.707031 199.149048 4238.004883 200.092972 5479.452637 200.156067 3167.834229 201.163391 86153.554688 203.160034 3383.070801 203.163406 1569.232666 203.17923 102862.34375 205.194565 42099.183594 207.209976 22287.611328 215.179001 113838.71875 215.199997 3879.357422 217.194763 59149.730469 217.214569 5152.058105 219.210464 50542.742188 221.226349 14247.567383 229.194656 71565.484375 231.210495 11416.708008 233.225922 63877.972656 235.242233 11668.696289 241.195663 5940.26709 243.210236 124879.9375 243.235092 5668.096191 245.226685 19550.900391 247.24118 47393.855469 255.211151 4477.066406 257.225739 79535.476562 259.241455 81725.507812 259.269043 3373.000244 261.256805 25549.681641 271.242493 12292.456055 273.257294 47647.246094 275.273926 5875.702637 285.257874 11531.628906 287.272766 70805.257812 287.304657 3531.030029 292.489349 3115.390869 299.273285 8204.070312 301.288849 14468.558594 313.288177 17788.910156 327.305481 8286.674805 352.180969 6172.600586 369.311218 10604.646484 369.350677 945708.5625 426.336609 8723.174805 449.841736 3134.164307 477.670135 3018.794678 494.405518 3280.767334 512.410217 5824.086914 530.338013 4427.349609 530.419983 313839.03125 548.303101 24960.238281 548.433167 259065.234375 END IONS BEGIN IONS TITLE=CCMSLIB00017427403 PEPMASS=506.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427403 SCANS=906 51.024139 11449.383789 53.039268 13233.735352 54.96006 11932.998047 55.05508 135335.515625 56.27029 27540.994141 57.068111 15367.541016 57.070702 166166.0625 57.475109 11220.833008 65.039268 16871.371094 67.051643 18068.693359 67.055 336453.21875 67.93972 11153.15625 69.070587 347286.4375 71.08622 184841.515625 71.282944 11010.944336 77.039108 29505.824219 79.054832 237125.1875 81.070442 985672.6875 81.074257 11755.584961 83.086067 394661.5625 85.101753 97119.71875 91.054657 351993.28125 92.552711 92588.25 93.070312 471579.40625 95.049553 47346.101562 95.085907 1063970.125 95.092369 12069.613281 96.088882 12305.669922 96.524529 11641.792969 97.101547 328077.75 103.054581 82861.351562 105.070152 7927757.5 105.084518 52928.601562 106.073242 14580.12207 107.078308 19810.958984 107.08577 701229.5 107.093407 14957.899414 109.065269 29664.386719 109.093674 15310.726562 109.101387 682804.75 109.109039 16449.875 111.109581 12323.586914 111.117104 302827.96875 115.054573 19510.857422 117.069977 330539.6875 119.085648 558554.125 120.080872 18081.107422 121.065071 39774.234375 121.092438 15588.587891 121.101257 511629.6875 122.096458 5769307.5 123.080513 51522.558594 123.09996 17699.320312 123.116798 370753.59375 125.1325 175005.359375 129.069733 94766.515625 130.077515 27546.128906 131.077682 10606.729492 131.085388 645694.4375 133.101044 1248361.0 135.080734 27353.943359 135.116714 495966.1875 137.096375 14611.455078 137.132187 165118.984375 142.077927 29486.527344 143.085434 204514.328125 144.092758 70816.765625 145.083893 19171.933594 145.100983 1153831.625 145.113297 15820.694336 147.116577 807568.6875 149.132309 344395.28125 151.111694 30244.554688 151.147995 148864.484375 157.101028 354813.59375 159.116577 2583903.5 161.132202 643468.875 163.111679 27344.394531 163.147888 222099.8125 165.163727 97881.546875 167.720886 16693.351562 171.116516 229485.96875 173.120728 10561.920898 173.132172 815530.75 173.147476 29326.53125 175.147797 297464.0625 176.640671 16732.917969 177.127182 76489.578125 177.163727 109310.46875 179.142395 19237.099609 179.179245 112219.773438 183.117554 15352.591797 185.132065 242751.0625 187.147797 589580.9375 189.163483 180270.25 191.14299 37970.039062 191.178772 113504.875 193.194946 112647.617188 197.131546 26222.945312 199.147827 397982.6875 200.156082 22847.582031 201.163406 514688.78125 203.178802 97942.828125 205.1595 41329.753906 205.194702 212162.234375 207.210068 93182.242188 213.148239 12783.087891 213.163406 601112.25 215.179184 275022.96875 217.158615 89808.21875 217.194916 77083.023438 219.173965 31603.158203 219.210159 112101.070312 227.17926 272530.09375 229.194763 116218.703125 231.175278 32559.916016 231.210083 80145.726562 233.225983 189696.984375 239.178558 24034.646484 241.194397 488966.3125 243.210892 35650.488281 245.225967 156153.21875 247.241577 197808.328125 253.194336 30380.460938 254.202087 30444.082031 255.210419 400337.625 257.226898 83545.890625 259.205933 43192.394531 259.241608 176233.4375 261.256592 53196.648438 269.225494 40633.527344 271.241302 112541.90625 273.256378 155267.5625 275.270905 23796.310547 283.241425 43526.847656 285.257812 80329.007812 287.273407 88688.765625 291.268127 14555.46582 297.257599 48662.675781 299.273743 64591.277344 301.288666 117284.953125 303.269592 19599.730469 311.272461 80759.289062 313.288208 437857.625 325.28772 37724.832031 327.304718 83065.125 339.306183 30046.234375 341.319855 47675.75 367.335022 4164799.0 385.345398 922201.25 419.398651 16718.574219 479.418701 182842.234375 506.434265 604593.75 END IONS BEGIN IONS TITLE=CCMSLIB00017427404 PEPMASS=506.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tyramine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55NO/c1-24(2)7-6-8-25(3)31-15-16-32-30-14-11-27-23-28(36-22-19-26-9-12-29(37)13-10-26)17-20-34(27,4)33(30)18-21-35(31,32)5/h9-13,24-25,28,30-33,36-37H,6-8,14-23H2,1-5H3/t25-,28?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZUVQZHBXHKIETO-AXJHPPRQSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427404 SCANS=907 52.425591 45774.148438 53.039341 139518.75 54.269321 45963.589844 55.05505 731944.5625 56.050209 59103.871094 56.267391 216227.65625 56.270451 1568537.125 57.07077 662526.5625 59.58926 46059.441406 65.039322 104996.882812 67.051537 121096.945312 67.054932 1710721.125 69.066757 93810.398438 69.070572 1815793.0 70.132767 49402.050781 71.086189 1017026.75 77.039383 63672.191406 78.494278 50820.085938 79.050194 104355.71875 79.054771 1653761.625 79.059273 126955.195312 81.070442 13556440.0 81.074249 206317.09375 83.086067 2068299.625 85.101631 438086.96875 90.84771 58882.691406 91.054657 1885938.875 91.060349 105557.648438 92.547501 89182.4375 92.553833 335232.5625 93.07029 4224210.5 95.049698 350514.0625 95.085907 8006758.0 95.090492 165443.1875 97.101509 1660128.0 98.096657 55813.28125 103.05442 453054.53125 105.045273 70315.992188 105.070107 3935918.5 107.078209 89053.664062 107.085762 4124982.0 109.101379 6546747.0 111.117027 1456758.0 117.069679 313191.625 119.04908 195755.234375 119.076874 126223.734375 119.085587 3616948.0 121.064819 19947310.0 121.092461 92672.664062 121.101143 3449422.75 123.107582 119300.921875 123.116814 2925004.75 123.125931 97263.921875 125.132332 528228.1875 131.085419 905462.4375 133.101013 4117791.25 135.116638 6561261.5 136.0755 1243120.125 137.122711 107881.007812 137.132355 1358998.75 138.091141 3067153.25 139.148346 123596.054688 145.100922 1292789.75 147.116562 9245650.0 149.132263 4535980.0 149.144348 142971.578125 150.090988 327550.84375 151.147919 776138.625 159.0802 86319.6875 159.116669 1448516.25 161.132202 8758418.0 163.135178 113073.289062 163.147751 1405556.125 165.163483 932945.0625 173.13208 940500.9375 175.147797 4185339.5 175.163254 153513.71875 176.106674 6217712.0 176.128799 83492.3125 177.163635 545535.1875 179.179123 683751.125 182.510788 58158.519531 185.131516 60358.003906 187.147598 1291498.625 189.16333 1824664.75 190.122025 92589.796875 191.17897 368499.46875 193.194916 761161.5 199.147751 68695.835938 200.155899 123061.015625 201.1633 1566571.5 203.179016 1709342.375 203.197098 123868.59375 205.194717 775746.8125 207.210495 499683.03125 215.17897 2229980.75 217.19455 943164.1875 218.15477 78612.875 219.210327 868683.625 221.226105 296825.5 229.194672 1306715.25 229.214371 54171.640625 231.209518 227405.78125 233.225891 973475.1875 235.241135 166588.21875 241.192993 76415.328125 243.210144 1949687.625 245.225922 392618.1875 247.24176 684072.6875 255.2108 138900.59375 257.225494 1265949.375 259.241486 1306199.125 261.25708 381601.40625 271.240692 199091.125 273.257172 929959.75 275.271393 79890.234375 285.25705 221712.375 287.272614 1108987.25 299.272369 203831.46875 301.287933 271531.65625 313.289001 302545.125 327.303833 116790.351562 347.740021 72211.242188 369.350555 12897287.0 376.95871 80906.671875 386.377594 373357.0625 422.334351 74281.40625 488.424408 586797.25 506.434479 30178466.0 506.493591 470707.28125 506.590576 262600.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017427405 PEPMASS=508.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=n-methyl taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C)CCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H53NO3S/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(31(6)18-19-35(32,33)34)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3,(H,32,33,34)/t22-,24?,25+,26-,27+,28+,29+,30-/m1/s1 INCHIAUX=BWMVNLQLNIHYRU-HBOBSPHKSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427405 SCANS=908 51.619339 1612.678955 55.055019 3006.727783 56.493858 1600.500244 57.07053 2746.929688 58.065632 2160.700195 67.054703 4331.9375 69.07058 6795.895996 70.234306 1955.155151 71.08606 2249.179932 79.054703 3201.349609 81.070442 13336.370117 83.085854 6393.290039 85.101311 1991.762573 91.054619 2335.226562 92.550903 7397.681152 93.070213 8899.736328 95.085876 24462.347656 97.101509 6289.59668 105.070129 12454.40625 107.085907 11210.639648 109.101372 18615.40625 110.060783 2460.121826 111.11705 4107.90918 119.085358 11349.8125 121.064934 4670.415527 121.101227 13037.064453 123.116798 11570.141602 133.101028 15916.817383 135.116684 22422.816406 137.132233 2843.318604 140.037369 164599.203125 145.10112 4535.793945 147.116562 39495.800781 149.132156 16106.358398 151.147385 2644.250732 159.116302 5183.059082 161.132065 27085.757812 163.147659 4623.706543 165.163727 3143.282471 175.148193 11156.154297 177.162903 2525.163086 179.378143 2014.64563 187.147766 3252.361328 189.163757 4967.898438 193.19429 4543.92334 201.163254 5527.381836 203.178848 3223.766357 215.179047 5350.101562 217.194183 4454.335449 219.210312 4662.791504 228.892822 2299.771484 229.194229 3198.000488 233.224915 3740.105713 243.209732 6629.289062 247.24115 2815.72168 257.226166 5451.524902 259.241364 5329.612305 273.259155 2262.333496 277.627441 2011.32605 287.27121 3661.697266 369.350922 51907.449219 508.379944 11799.96582 508.44986 16815.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017427406 PEPMASS=478.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=YBMMTIGGKWBYSC-YLEZJMIZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427406 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369.350708 1939262.875 370.353394 11402.616211 478.402802 1919636.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427409 PEPMASS=478.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminophenol_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H51NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h9-13,22-23,26,28-31,34-35H,6-8,14-21H2,1-5H3/t23-,26?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=YBMMTIGGKWBYSC-YLEZJMIZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427409 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99246.375 219.210236 40557.097656 221.226349 16371.341797 229.195343 11436.317383 231.210648 42714.851562 233.22641 27414.910156 235.241959 11035.475586 243.210739 27575.023438 245.226089 41844.152344 247.241669 39072.324219 249.255753 6383.491211 255.209061 4264.603027 257.225372 16426.808594 259.241364 33030.085938 261.256989 81086.9375 273.257477 13252.838867 275.272369 47527.175781 285.257446 4010.885254 287.271881 32670.867188 289.28891 27974.904297 301.287445 11887.938477 313.288574 6113.558105 315.30481 11442.631836 329.318787 15650.195312 369.351013 109193.078125 371.328949 4254.58252 371.366119 269956.25 478.259125 38545.910156 478.291412 26753.533203 478.403198 6309356.0 478.546967 38399.394531 719.711365 4469.902832 END IONS BEGIN IONS TITLE=CCMSLIB00017427410 PEPMASS=545.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h9-10,14,22-25,28,30,32-34,38-40H,6-8,11-13,15-21H2,1-5H3/t25-,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=ZUSCNYWBBSUWEK-IMPCSGLPSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427410 SCANS=913 54.772362 3367.271973 55.05513 26872.976562 57.070759 37715.398438 60.239639 2921.157471 67.051651 4891.495117 67.054947 72140.710938 69.067299 5282.462402 69.070587 73016.648438 70.065712 5513.443848 71.08625 46351.382812 71.867767 3383.87085 72.276169 3487.139648 74.635948 3718.830811 76.416122 3543.706787 78.876183 4025.451416 79.054787 53632.84375 81.070457 232343.5625 83.08152 4774.073242 83.086121 78900.828125 85.101768 21460.0625 91.054672 78136.382812 92.550369 34978.382812 93.070297 105182.03125 95.049362 9193.451172 95.055069 4094.453857 95.079651 6722.05957 95.085953 241718.390625 95.090767 3731.024414 96.089249 3948.17041 97.008232 3692.510498 97.101547 67664.859375 97.208328 3890.486084 101.381569 3834.212646 103.05442 6371.913086 105.070107 252722.359375 105.075897 4044.18457 107.078293 5397.664551 107.085762 155785.578125 107.091187 2585.811035 109.064911 6731.126465 109.101402 148671.546875 109.108902 4443.433105 110.104683 4793.925781 111.117027 57107.132812 113.070869 6852.703125 115.054703 13582.242188 117.057327 8429.852539 117.069962 105875.117188 119.085541 116365.476562 120.089653 3712.923096 121.092377 6178.03418 121.101196 111042.976562 121.109467 7971.666504 122.096893 4413.319824 123.080383 15240.841797 123.11692 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162.136322 4308.068848 163.148041 41178.039062 165.163589 17546.617188 171.116409 46882.605469 173.120483 3454.646729 173.132248 167573.796875 173.147324 6769.004883 175.147736 58278.945312 175.16156 5827.310059 176.102493 15632.214844 176.151993 6439.808594 177.106567 4120.172852 177.127213 19396.224609 177.163406 22200.367188 179.178802 21021.289062 180.080414 4229.51416 183.117188 4499.22168 185.132355 48929.875 187.13147 8460.035156 187.147781 98611.65625 189.163834 32995.785156 191.142532 11659.318359 191.179092 18808.394531 193.195038 26774.050781 194.097549 4326.213379 199.147949 80825.445312 201.163544 115549.234375 203.178894 22006.802734 205.157761 7815.01416 205.195023 39523.875 207.210602 16252.231445 213.163315 118655.945312 214.171097 4604.846191 215.179245 54969.328125 217.158783 12945.444336 217.19487 15591.192383 219.210159 26651.408203 222.12738 6551.661621 227.17868 48239.117188 229.194595 25356.787109 231.174149 10223.027344 231.209579 18941.189453 233.225677 37046.5 234.126419 9281.870117 241.194305 86423.476562 242.277802 3746.891357 243.210281 9501.754883 245.22583 25363.019531 247.241623 39585.566406 255.210297 74644.773438 257.225342 25480.853516 259.206177 6248.537598 259.241547 30376.248047 261.257202 10068.707031 269.226074 6384.334473 271.241394 17361.521484 273.221375 4542.23584 273.257172 26247.294922 278.543823 4342.501465 283.241425 14769.952148 285.256927 13771.166016 287.272827 12691.647461 291.271149 5926.460938 297.255463 7994.13623 299.2724 17277.824219 301.258209 4002.409424 301.285461 19296.517578 311.272308 13575.683594 313.287964 74964.507812 325.28717 7771.319824 327.303528 18019.029297 367.335052 719126.5 369.349548 5238.204102 370.354248 21965.5625 385.345306 154788.34375 414.371887 22614.287109 510.408569 66398.601562 527.440308 5978.182129 528.415894 18027.345703 545.445801 41631.257812 END IONS BEGIN IONS TITLE=CCMSLIB00017427411 PEPMASS=550.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=SQVKFBNZUGFWLC-DOVHVZPTSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427411 SCANS=914 55.05508 25827.6875 55.078651 2272.794922 56.050209 3620.070312 57.070751 20112.208984 59.15456 2336.513916 59.15593 8236.673828 59.15929 75638.679688 60.0452 33755.9375 61.157082 5183.373047 61.16048 49564.722656 67.054962 49581.648438 69.03392 5537.731934 69.067398 3369.46582 69.07058 47530.605469 70.06562 5378.330078 71.086182 25285.605469 72.045067 64810.527344 79.054787 30981.568359 80.050262 3105.858887 81.07045 175615.03125 83.08606 104623.085938 84.044899 59788.851562 85.028969 22980.302734 85.101517 10676.763672 86.060287 6221.152832 90.05545 2924.605225 91.054672 12556.787109 92.548103 5601.675293 92.554192 12263.672852 93.070267 63234.570312 95.049347 2721.524902 95.085907 257605.46875 95.090973 2860.527344 95.092422 2593.325928 96.044617 19877.908203 97.028702 16052.317383 97.095619 4390.744141 97.101547 54491.421875 98.060532 16321.129883 102.055054 10906.351562 103.054718 4559.214844 105.070129 105428.40625 107.085747 92002.039062 108.044243 3069.703857 109.028793 2834.8479 109.093513 4613.75 109.101387 209617.671875 109.107483 3660.553467 111.117027 40523.636719 114.055107 17656.466797 115.038963 5974.567871 116.070381 3033.784912 119.085854 15113.746094 120.78688 2849.891846 121.064301 6053.097656 121.101196 109255.5 121.108009 1695.833252 123.107521 3508.202637 123.116768 93339.398438 125.132263 19459.056641 126.054787 43690.886719 127.03862 18852.460938 130.064728 3392.821289 131.085327 2748.101807 133.101089 18421.212891 135.116684 160801.03125 135.124939 2751.249512 137.132141 46817.457031 144.065323 108336.132812 144.078568 3192.953857 145.049026 10752.439453 145.07547 5905.096191 147.116516 31091.830078 149.119873 4209.146484 149.132278 176012.09375 149.144547 3944.438232 149.150208 3110.135742 151.075485 13518.172852 151.14801 26225.740234 159.116653 3756.452148 161.132172 27632.978516 162.075775 420604.84375 163.147873 110162.6875 165.163528 18757.619141 168.101288 5107.614746 175.147797 19206.0 177.163452 47012.003906 179.179123 14100.063477 180.086304 48779.148438 189.163544 33051.285156 191.179245 12703.038086 193.195099 20780.578125 203.179245 48591.164062 205.194504 16002.963867 206.096802 3247.254395 207.209702 14876.576172 210.127213 71662.484375 217.194565 22077.539062 219.210617 10119.807617 220.01445 2586.383301 221.10614 3609.272949 221.226379 5146.099609 224.143677 4348.083008 230.096756 3610.635986 231.209946 8871.955078 233.106628 11465.408203 233.225601 6001.29248 234.114624 10662.024414 239.095779 3321.906494 245.105164 3194.907959 245.225845 9848.254883 247.123306 12180.589844 247.242569 7457.818848 248.117905 3345.066895 249.138916 3503.057861 255.209396 3931.856689 259.242065 7241.499512 261.256989 22873.146484 275.27243 15011.071289 289.288361 8287.948242 297.620422 3259.75708 315.301361 3746.97168 327.184021 6892.333496 338.176788 10819.810547 341.199158 20697.916016 354.195984 4302.829102 362.513672 2846.805176 371.366211 64031.085938 429.232269 7399.556152 465.403412 3561.960205 482.680328 2607.732422 490.302734 3603.237549 511.405853 5077.024414 514.423279 6430.03418 532.43457 1361880.625 532.599731 7645.712891 550.325562 43053.613281 550.445129 912105.25 557.79187 3500.130127 END IONS BEGIN IONS TITLE=CCMSLIB00017427412 PEPMASS=550.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=glucosamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H59NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(34-28(18-35)30(38)31(39)29(37)19-36)13-15-32(22,4)27(24)14-16-33(25,26)5/h18,20-31,34,36-39H,6-17,19H2,1-5H3/t21-,22?,23?,24+,25-,26+,27+,28+,29-,30-,31-,32+,33-/m1/s1 INCHIAUX=SQVKFBNZUGFWLC-DOVHVZPTSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427412 SCANS=915 51.023819 3570.599365 55.055 13203.94043 57.070599 8677.542969 59.159481 19269.246094 60.045219 17372.505859 61.143318 9544.355469 61.14674 70423.835938 61.160568 23093.375 67.054977 30639.494141 68.050041 3735.36499 69.034119 4588.811523 69.070587 25718.367188 70.065971 3661.78833 71.086151 8956.890625 72.045067 35359.535156 76.942207 2993.667725 77.039337 6824.832031 79.054832 89436.539062 79.059242 6106.033691 81.07045 93562.554688 83.086037 51868.441406 84.044937 58006.804688 85.029099 15873.982422 85.101486 5135.942383 85.298439 3090.679688 91.050148 2815.977051 91.05468 126220.625 92.550087 16234.21875 93.070183 34079.351562 93.104134 2988.432373 95.049553 28456.738281 95.060753 7051.854492 95.079781 5155.106934 95.085899 133156.171875 96.044693 10396.125977 97.028748 7190.940918 97.101517 28677.423828 98.060257 19035.701172 103.054527 81087.992188 103.061241 4032.479248 104.062332 10538.166992 105.045937 7550.133301 105.051773 4374.523438 105.055298 14580.774414 105.070137 2390815.0 105.084953 14065.454102 106.065529 25759.117188 107.078506 3629.587158 107.085693 60312.578125 108.044739 3710.762207 109.101402 105980.382812 109.109093 4792.53418 111.117088 20251.683594 112.087387 7721.975098 114.055206 10076.625 115.03907 3098.586426 115.054298 14709.535156 117.057442 28221.914062 117.06987 18826.425781 118.065163 33039.773438 119.072357 3485.762939 119.085747 10696.736328 120.080849 14241.961914 121.039864 3250.828125 121.065018 5037.233398 121.10125 66922.1875 121.107826 1945.354858 123.055733 3864.940186 123.11689 51873.230469 125.132698 8803.821289 126.054718 31902.130859 127.039101 9914.553711 130.064987 45762.171875 131.072708 7600.309082 131.085419 3071.806396 132.068192 26712.523438 132.080719 98211.445312 132.090393 5761.378906 133.075989 22374.25 133.100876 8191.263184 135.116608 79818.046875 137.017273 2961.264648 137.08696 3152.197998 137.132202 21532.957031 137.577301 3531.944336 144.06546 52896.238281 144.080048 4763.620117 145.051025 3960.933594 145.066559 3745.464355 145.075806 264739.125 145.100037 4623.227539 146.083801 40124.601562 146.095306 5039.615234 147.116684 18826.201172 149.132309 85736.085938 151.075409 10471.884766 151.14769 16917.275391 158.083893 4362.399902 159.091476 58704.683594 159.115646 3504.168213 160.07605 3277.822998 161.132126 16177.357422 162.061859 6687.311523 162.075775 214924.234375 163.147812 53357.53125 164.355423 2991.397217 165.06868 2975.859131 165.163849 10426.887695 166.077621 4295.06543 167.085342 6013.708984 172.086609 5536.262695 173.094177 3111.685059 175.148132 13226.333984 177.16333 26985.537109 178.076828 6368.951172 179.179535 7172.630859 180.085495 64467.945312 181.10083 8798.358398 189.163055 17934.142578 191.084732 11830.388672 191.177872 4897.464844 193.101273 17155.925781 193.19548 10521.926758 194.096344 3661.44165 195.116776 9465.609375 203.179291 25344.070312 204.079132 5157.111816 205.088364 8302.09668 205.194809 9460.500977 206.096344 7455.365723 207.210556 12682.272461 208.111252 37126.246094 210.085968 11170.178711 210.095139 10699.928711 210.111664 23433.371094 210.127304 1778239.875 211.130325 12618.936523 217.194672 13855.663086 218.095993 27432.017578 219.104599 3491.095459 219.210388 7585.816406 220.111588 154236.0625 220.133728 5927.644043 222.127457 21487.126953 223.135544 12892.431641 224.14241 6418.682129 231.210144 6083.624023 232.111145 6488.947266 233.224533 3626.500244 235.122101 15142.825195 236.130157 50673.183594 237.138107 90892.148438 237.16243 3236.24292 238.14563 6884.344727 245.227631 4378.857422 247.242371 5299.598145 249.137985 105319.085938 250.14563 19389.138672 251.153992 4303.330078 259.239868 6217.608398 261.257446 9001.749023 275.274292 3931.332764 298.15799 19103.150391 300.173645 115654.21875 312.175293 6230.616211 324.173279 27271.291016 341.200256 1243053.5 341.2854 7255.552246 342.203491 13703.667969 368.211212 65525.042969 371.365753 28384.357422 404.230896 4305.677246 429.230713 6549.147461 430.281006 3428.112549 478.41098 6869.673828 496.431366 6798.662598 501.218597 3327.671631 532.434631 369328.03125 532.499756 4561.837891 548.303772 9180.4375 550.318848 1307657.125 550.444641 451104.90625 550.543518 3652.722412 551.321228 16282.904297 END IONS BEGIN IONS TITLE=CCMSLIB00017427413 PEPMASS=529.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Tryptamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]c6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H56N2/c1-25(2)9-8-10-26(3)32-15-16-33-31-14-13-28-23-29(17-20-36(28,4)34(31)18-21-37(32,33)5)38-22-19-27-24-39-35-12-7-6-11-30(27)35/h6-7,11-13,24-26,29,31-34,38-39H,8-10,14-23H2,1-5H3/t26-,29?,31+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=NLSCQYIMZQYMTR-YXDFUAPPSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427413 SCANS=916 51.33762 29611.25 55.055019 244891.46875 57.070721 222229.625 58.822849 70031.164062 58.82449 237500.375 58.827751 2114821.0 60.746361 40427.042969 64.371597 31334.855469 65.039337 34604.621094 67.054893 520412.375 68.047112 44277.609375 68.050201 489337.9375 69.070572 603758.0 70.062134 55992.84375 70.065804 967512.25 71.086258 301561.34375 71.282883 32152.074219 79.054832 525793.4375 80.050087 104361.804688 81.065529 81626.335938 81.070427 1936961.5 82.065628 97204.203125 83.086067 703888.5 84.081284 86324.320312 85.101448 141220.46875 86.161598 41482.972656 89.039261 41790.492188 91.05468 543996.1875 92.028214 37127.410156 92.550194 220316.578125 93.070267 1166884.375 95.049294 73014.023438 95.085907 2716611.5 95.090607 43956.292969 96.081093 149659.4375 97.101578 624542.1875 98.096893 58333.203125 99.592491 51611.160156 103.054871 56177.886719 105.070107 1544599.5 105.077164 91828.898438 106.159607 47315.046875 107.078346 49433.722656 107.08577 1581076.5 109.101357 1930750.75 109.109093 60007.984375 110.096581 544566.9375 111.116966 443436.90625 112.096497 40551.617188 112.111961 47590.675781 115.053833 215350.40625 117.057114 117306.46875 117.069977 1082888.5 118.065262 559943.6875 119.076973 50393.5 119.085564 1508964.875 119.092117 30506.019531 121.101181 1169839.375 122.096718 73591.101562 123.116951 920780.9375 124.112457 62402.847656 125.132378 147229.328125 129.069519 77561.242188 130.064972 58275.875 131.085342 595487.5625 132.080505 682506.5625 132.360489 57533.152344 133.101013 1796118.25 135.106186 66606.085938 135.116669 2222849.75 136.112228 130325.070312 137.132202 394659.78125 142.064926 86274.117188 143.0728 619398.6875 143.085266 157425.609375 144.050583 138420.625 144.0569 391734.25 144.061783 327238.1875 144.080582 52478828.0 144.09938 219570.875 144.104202 385742.1875 144.117691 84624.8125 145.064697 267787.125 145.100952 957990.0625 147.116592 2174702.0 147.12854 75321.65625 149.132217 1167996.25 151.14801 270643.15625 155.06102 206441.15625 155.072113 61475.21875 156.080627 237568.234375 156.091949 44196.039062 157.10054 119021.296875 159.09137 1471031.375 159.116455 1132439.75 159.129166 91099.203125 160.07576 53917.796875 161.107559 561358.375 161.132156 2783862.5 163.147537 517604.96875 165.163803 171155.203125 170.09613 1677154.75 170.110718 68614.234375 171.116669 159371.421875 173.132172 668890.8125 175.147873 1033885.5 177.163727 179546.234375 178.15889 104242.28125 179.179108 163935.109375 182.0961 213850.84375 185.131973 203692.1875 187.147949 625007.875 189.163406 398463.71875 190.158798 168487.359375 191.178635 145427.625 192.173859 222232.953125 193.195099 269931.28125 199.122665 2156606.0 199.147385 167132.546875 201.163651 541892.3125 203.179352 309836.4375 204.174225 145961.515625 205.194901 187013.15625 207.210541 185084.75 213.163239 314247.46875 215.178909 610810.3125 217.195251 200514.203125 218.189819 110634.03125 219.209763 258166.859375 221.224838 55122.375 227.179367 133324.921875 229.195038 340647.0 230.190598 106927.03125 231.209274 85829.929688 232.204834 115764.5 233.2258 282019.25 241.171936 47892.664062 241.194427 193776.4375 243.210068 301114.96875 244.206345 59817.0 245.2258 119722.484375 246.220749 54704.121094 247.241409 187637.96875 255.210434 167304.875 257.226074 278214.53125 258.221649 48057.546875 259.241455 243012.515625 261.257538 84416.585938 271.240875 54907.261719 273.255768 203626.796875 285.257324 52206.4375 287.272888 115944.117188 299.271606 59088.246094 301.288208 91391.140625 313.288757 62549.191406 315.304016 71290.851562 325.289185 250638.921875 327.303711 118988.320312 341.319061 862283.625 343.333374 49627.601562 367.334839 1000648.1875 369.312439 32647.84375 369.350616 1469747.5 370.346375 110127.476562 371.364777 56019.761719 386.376801 1769189.375 398.377014 18213654.0 398.484528 119668.992188 412.390808 95046.585938 446.872192 52661.371094 512.424072 65655.679688 529.282898 262225.125 529.318542 148371.96875 529.450195 39467184.0 529.615356 283427.84375 529.662048 88915.953125 END IONS BEGIN IONS TITLE=CCMSLIB00017427414 PEPMASS=494.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=XWURGJGPOGIPKF-KZSQEHGRSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427414 SCANS=917 50.7327 1787.859741 54.929352 5901.786621 55.05489 7339.105469 57.070499 7327.303711 60.408588 1638.432861 61.13427 1777.855591 67.054871 14539.390625 69.070557 18577.230469 71.086037 7805.949219 71.793747 1893.268921 75.845558 1737.70813 76.837471 1963.192261 79.054733 12748.771484 81.065689 2627.146729 81.070473 67313.28125 83.086067 21352.242188 85.101517 4176.53125 87.942284 1704.996704 91.054497 13530.866211 92.552933 20123.597656 93.070343 31737.320312 93.73201 1704.073975 95.049629 1817.140137 95.085953 69032.539062 97.10154 18438.0 100.151756 1945.43042 105.063423 2117.19873 105.070183 30444.988281 107.085747 32322.257812 108.011421 6344.379883 109.101433 54782.332031 111.116913 13142.323242 119.085587 39542.324219 121.101196 34500.121094 123.116814 21625.591797 125.132042 4870.927734 126.021942 76160.523438 126.031258 4037.426758 131.085373 6161.036133 133.101166 41183.101562 135.116684 73690.320312 137.132034 8583.827148 145.100967 13931.0 147.116608 102756.664062 149.132324 44344.300781 151.1474 9492.842773 159.116486 19268.945312 161.132233 95851.664062 163.14772 17927.167969 164.037216 27406.271484 165.163452 6868.518066 166.420425 1921.728271 173.132339 10066.34668 175.147827 41508.535156 177.163452 6923.880859 179.179321 5897.638184 187.148026 12518.038086 189.163544 14894.216797 191.17897 2726.061768 193.194336 9111.836914 200.154999 2172.817627 201.163391 17527.914062 203.179489 16407.8125 205.194183 9294.148438 207.210434 4004.522949 215.178513 22273.699219 217.194702 10200.958008 219.210022 11208.240234 221.224976 4685.55127 223.062576 2276.109375 229.195511 10792.6875 233.225266 15475.786133 235.244003 3184.619873 243.210541 24266.994141 245.226135 4107.605957 247.240875 10203.911133 257.226105 14797.868164 259.241241 16973.167969 261.257965 2383.035156 273.257599 12497.53125 285.25885 2302.860352 287.273193 12631.384766 313.287964 3101.995605 327.30423 3256.376709 369.350647 181585.40625 494.364227 112180.578125 494.446442 8121.348145 END IONS BEGIN IONS TITLE=CCMSLIB00017427415 PEPMASS=511.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Taurine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C29H51NO3S/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(30-17-18-34(31,32)33)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3,(H,31,32,33)/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 INCHIAUX=XWURGJGPOGIPKF-KZSQEHGRSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427415 SCANS=918 52.597099 1676.932739 54.929291 4454.72168 55.05497 2205.984863 57.070591 3886.040283 62.481041 1601.704712 64.885612 1788.721436 67.05481 7577.604492 69.070702 9340.336914 71.086067 6066.538086 73.337936 1690.232178 74.056229 1904.849854 78.233887 1828.662842 79.054764 6697.167969 81.07045 51896.734375 83.085983 14719.188477 85.102043 3109.027832 91.054611 5224.616699 92.548988 6414.394043 92.555229 5599.237305 93.070236 14756.469727 95.085991 31314.386719 97.101532 9877.68457 99.720108 1947.420532 105.070068 20068.283203 107.085831 19261.285156 108.011299 4273.328613 109.101387 34679.742188 109.425987 1938.702148 111.117073 8082.279785 119.085709 16267.167969 121.10141 19206.292969 123.116577 12734.932617 125.132507 3869.986572 126.013008 3480.664062 126.021927 58273.214844 127.460419 2123.212891 129.804352 1854.256714 130.531158 2354.70874 131.085312 4444.272949 133.10112 20936.134766 135.116562 42416.542969 137.132065 8506.018555 142.032974 3014.108398 145.101028 7996.479492 147.116592 69274.664062 149.13237 28080.212891 151.147766 5552.857422 159.116653 6646.65332 161.132248 61996.726562 161.799622 2045.215576 163.147629 7884.385254 164.037308 9732.124023 165.163254 6968.415527 173.132767 4138.383301 175.14772 32347.125 177.16452 3137.177979 179.179153 4418.375 179.326996 2268.823242 187.148193 5947.226562 189.16333 13119.02832 193.194763 4065.115479 201.163101 9377.885742 203.179169 11049.44043 205.194855 3682.185791 207.209732 3042.083008 215.178345 13271.245117 217.194382 6439.979492 219.210495 9089.130859 229.19487 7817.347168 233.22644 10046.907227 243.209793 17384.705078 245.225357 4500.178711 247.241669 4883.001953 255.206818 2126.22876 257.22583 10898.350586 259.241241 11365.249023 273.257233 8642.541016 287.272278 8153.943848 313.288361 3233.632812 369.350525 228344.640625 426.374878 2662.302002 494.292053 4423.557617 494.365021 100181.132812 511.385162 2233.656738 END IONS BEGIN IONS TITLE=CCMSLIB00017427416 PEPMASS=568.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1 INCHIAUX=YWCWONKAOZIIKC-SOPRRDILSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427416 SCANS=919 52.482189 1602.272095 53.861389 1818.040405 55.05497 9399.429688 57.070621 8154.132812 59.460941 1895.54834 61.157349 2954.612305 63.15937 17750.673828 67.051559 2518.078857 67.054932 24527.701172 69.070618 18217.103516 71.086098 9320.519531 79.054947 15200.046875 79.650124 1766.868652 81.065659 5265.209961 81.07048 120298.734375 82.07357 2488.331055 83.08596 30483.841797 85.101646 6106.234375 91.054909 8111.171387 92.550957 9612.897461 93.070267 38220.4375 95.079697 3677.687744 95.085907 105417.242188 96.089394 3306.968018 97.101486 23242.765625 105.070358 13839.270508 107.049423 6076.984375 107.085693 44322.921875 109.101433 74859.984375 111.044403 8566.548828 111.116676 14849.908203 119.085777 8986.086914 121.039352 10600.330078 121.101212 50064.960938 123.116737 42548.199219 124.080879 5629.836914 124.11969 2674.585693 125.076729 54651.769531 125.08506 4282.930176 125.132568 7769.691406 131.084717 2721.604004 133.101181 13221.551758 135.043854 38343.484375 135.116653 61634.003906 136.119736 2184.753662 137.07666 11435.431641 137.132202 15325.734375 138.066162 25648.345703 139.038788 49613.183594 139.04892 4315.808105 145.101212 4356.172363 147.116364 27496.246094 148.11998 4253.007812 149.122131 2088.439697 149.132294 66324.703125 151.092148 3650.567383 151.148392 10432.422852 152.070328 139939.5625 159.116501 4623.870605 161.132217 23016.310547 163.038559 13402.522461 163.066116 3959.541992 163.147827 39181.019531 164.062241 56463.71875 164.075302 3961.873047 165.107468 3318.801514 165.163773 10702.609375 165.718872 2557.046875 173.133057 3019.907227 175.148499 10668.103516 176.151184 2811.31543 177.163757 16794.630859 179.123962 3133.284424 179.179672 8210.78418 181.049179 104291.851562 182.073349 3213.402832 189.163498 15694.704102 191.178848 7667.30127 193.195267 9543.722656 198.05687 4118.588867 198.061142 2669.912842 198.075775 173526.875 201.164093 4034.697266 203.178925 19310.210938 205.139175 2944.798828 205.194275 12180.65625 207.210129 5241.662109 215.179749 3088.89624 217.194962 9151.166992 219.21019 4916.149902 219.79715 2153.171143 221.226196 2709.592529 231.211258 2899.344971 233.226334 4108.230469 243.209915 3202.268799 245.226715 7088.020996 247.241989 4052.004395 259.242371 6167.451172 261.256897 8807.634766 273.25827 2315.575928 275.273529 8315.103516 289.28949 5237.11084 369.353577 11047.335938 370.354187 7072.408691 371.36438 36091.664062 413.358002 21120.597656 519.936279 2421.844482 527.342651 33493.851562 532.407104 11596.775391 550.416748 48151.703125 568.434692 339177.15625 575.177673 2664.079346 END IONS BEGIN IONS TITLE=CCMSLIB00017427417 PEPMASS=568.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=L-DOPA_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(Cc5ccc(O)c(O)c5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H57NO4/c1-22(2)7-6-8-23(3)28-12-13-29-27-11-10-25-21-26(15-17-35(25,4)30(27)16-18-36(28,29)5)37-31(34(40)41)19-24-9-14-32(38)33(39)20-24/h9,14,20,22-23,25-31,37-39H,6-8,10-13,15-19,21H2,1-5H3,(H,40,41)/t23-,25?,26?,27+,28-,29+,30+,31?,35+,36-/m1/s1 INCHIAUX=YWCWONKAOZIIKC-SOPRRDILSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427417 SCANS=920 55.055099 15818.078125 57.070759 15541.25 67.051468 2766.681885 67.054947 30740.865234 67.058228 4487.229004 69.033989 2371.038818 69.067413 2964.484131 69.07061 38568.265625 71.086273 20253.603516 79.054787 44360.574219 81.07045 106677.335938 83.086014 32453.289062 85.10154 7560.986816 91.049179 4544.483398 91.054672 59523.527344 92.062592 2320.924805 92.549263 7925.532715 92.555557 4628.201172 93.064507 4360.88623 93.07029 87973.484375 94.077911 12430.129883 95.049553 20859.066406 95.085907 183091.875 95.090683 1827.109375 97.065132 3547.151855 97.101501 26178.242188 100.854584 2669.76416 102.054817 3257.468994 103.054024 3457.455811 105.070107 93522.0 107.042542 4237.591309 107.04937 59110.648438 107.078293 4070.770508 107.085732 88296.078125 108.057297 14188.801758 108.09388 5425.995117 109.064888 10171.396484 109.101387 72718.632812 111.080627 6467.825195 111.116783 16863.898438 115.054733 4498.623535 117.070091 35247.609375 118.077797 13551.160156 119.049217 36077.960938 119.085564 54101.105469 120.093102 9177.509766 121.064857 36385.386719 121.10125 70648.296875 122.072578 10911.305664 122.108704 3663.666992 123.043831 2540.109131 123.080597 30217.845703 123.116707 34702.183594 125.132378 10016.323242 128.062515 5523.941895 129.06958 28134.15625 130.077469 3914.895264 131.08551 54197.792969 132.09314 3944.520996 133.064713 9335.749023 133.101028 77209.335938 134.071884 3077.808594 134.108826 11123.419922 135.043701 4642.255859 135.080307 15127.55957 135.116684 94065.148438 136.088074 40508.382812 137.059799 20282.771484 137.095932 6891.168457 137.131958 13174.048828 138.066772 8217.321289 139.074951 4367.640137 139.111649 3481.809082 141.069717 15393.102539 142.077438 9616.961914 143.073853 4163.805176 143.085373 81947.523438 144.092957 7473.336426 145.06459 3801.990967 145.100983 60205.820312 147.080444 20316.349609 147.116623 50626.449219 148.124405 4218.614746 149.09584 11786.598633 149.132309 63132.066406 151.075104 711221.8125 151.148117 10081.865234 153.090073 3348.880859 155.085083 23124.361328 156.093201 19673.648438 157.100952 72111.007812 158.108673 42369.269531 159.080139 18970.597656 159.116638 76809.851562 160.124588 5564.467285 161.095886 61852.722656 161.132294 33606.089844 162.103836 4226.304688 163.111572 8168.05127 163.147705 31646.142578 164.119446 5771.692383 165.163696 10401.870117 166.08548 2690.422607 167.070023 49685.195312 168.087143 6862.540527 168.101654 214173.5625 168.116425 3812.61084 169.100632 18068.759766 170.108612 4287.822266 171.116318 35122.964844 172.124496 3583.143311 173.095795 8989.55957 173.131805 27272.90625 175.111847 26071.425781 175.147491 17832.142578 176.119278 8162.98584 177.127167 9416.876953 177.163467 22021.287109 179.107132 4057.932617 179.179245 5246.391113 183.116852 24341.228516 184.096695 20392.408203 184.123123 3185.52002 185.13237 28430.445312 187.11145 8864.666016 187.147491 27132.390625 189.126923 10072.149414 189.163589 10444.915039 191.141495 2810.709229 191.17923 15786.294922 193.120422 3145.444824 193.194656 10757.260742 197.132355 23376.078125 198.138916 3111.602051 199.148178 23531.365234 200.03096 3631.800049 201.126785 8742.078125 201.163254 20133.294922 203.142471 6480.369141 203.179474 5877.324707 205.194946 9202.94043 206.20195 6535.097656 207.21051 6936.400879 211.147736 51476.910156 212.155441 3190.110352 213.162811 22498.048828 215.14212 15244.287109 215.177673 12423.398438 216.151749 4200.489746 217.158615 7202.783691 217.194885 3818.03833 219.210403 9080.570312 225.163559 10623.125 226.171707 3014.540527 227.179474 11140.043945 229.158264 37845.679688 229.194839 5826.765137 230.166611 5331.059082 231.210342 5698.588379 233.225647 5398.201172 239.179108 11512.780273 243.173706 12173.408203 243.209442 9168.116211 245.225555 19813.867188 246.233505 6247.378906 247.241638 62036.839844 252.18483 3175.757324 253.194031 29461.292969 255.2108 4447.25 257.190002 6014.401855 257.226105 5853.738281 259.241943 5062.662109 261.25769 8415.269531 262.267181 3220.401855 269.22467 2974.977051 271.205048 22566.302734 271.24173 6755.611816 273.258331 5104.558594 281.226593 7996.160156 289.252563 5220.584473 289.285492 3606.911865 299.235626 6205.855469 303.269318 3967.657471 309.256409 3538.845215 312.279541 3627.501221 313.287964 15966.604492 325.286926 4178.516113 327.267059 5117.102051 330.284943 2884.791748 339.302917 3126.511963 341.318939 5830.428223 351.303589 26624.320312 355.297394 29892.414062 356.306305 135890.578125 356.341553 4381.744141 365.319427 13810.408203 366.327209 128551.851562 366.365082 2277.685303 367.334442 14849.518555 369.31424 469821.46875 380.546722 3088.170166 383.32962 7015.566406 384.337494 325119.34375 384.388428 5313.844238 550.433777 3393.370117 568.454895 5585.800293 END IONS BEGIN IONS TITLE=CCMSLIB00017427418 PEPMASS=480.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Histamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53N3/c1-22(2)7-6-8-23(3)28-11-12-29-27-10-9-24-19-25(34-18-15-26-20-33-21-35-26)13-16-31(24,4)30(27)14-17-32(28,29)5/h9,20-23,25,27-30,34H,6-8,10-19H2,1-5H3,(H,33,35)/t23-,25?,27+,28-,29+,30+,31+,32-/m1/s1 INCHIAUX=GMGCLOHDOOIBBS-RJCXIOINSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427418 SCANS=921 53.039421 259885.390625 53.3769 376832.71875 53.378231 1777872.75 53.381088 13131271.0 55.05508 2183479.25 55.64003 210831.90625 57.070679 1649078.125 65.039497 269078.6875 67.054962 4832952.5 68.050171 769171.875 69.045464 416673.40625 69.070602 4762555.0 71.086243 2877149.25 79.054863 4064686.0 79.77845 212555.421875 81.045387 188871.15625 81.070473 26901892.0 81.074242 455839.0625 83.060921 5779500.5 83.086067 6724042.5 84.177689 218213.0 85.101646 887834.5 85.187569 198051.09375 91.054733 4078576.5 92.551773 1384628.875 93.045013 312349.59375 93.070297 9815433.0 95.049011 270133.0 95.050636 462457.59375 95.060783 46534288.0 95.085922 21474598.0 97.101547 4265477.0 105.070137 8939149.0 106.065353 860606.75 107.060753 493787.90625 107.08577 10604970.0 109.064194 441649.5 109.09359 467121.875 109.101387 16817470.0 110.071533 4105658.0 110.096062 262606.40625 111.11692 2972046.75 111.123543 322702.78125 112.087097 82898984.0 112.103157 575154.3125 117.070007 657568.625 119.08564 9533943.0 120.105042 447905.78125 121.07634 374967.40625 121.101257 9350472.0 123.116814 7546181.5 124.086937 3268128.25 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2424223.5 205.195404 1012761.625 207.210709 894324.0 215.179077 4857496.0 217.195023 2219877.75 219.210495 1776115.75 219.781296 220814.390625 221.225983 586668.5 229.194794 2358983.0 233.226151 2044905.0 241.193375 315012.84375 243.210342 3817729.25 245.225327 1046421.5625 247.241898 1824584.0 255.21019 386913.15625 257.225952 2304385.25 259.241241 2376795.5 261.256775 871517.75 273.257019 1612997.375 275.272644 291305.09375 285.257935 282470.96875 287.272125 1869272.125 299.271759 373064.90625 301.287811 411505.375 313.288971 485909.78125 327.302124 437214.1875 345.125824 218403.921875 369.314545 225994.625 369.350616 17766478.0 398.377075 2892685.25 420.566498 263017.34375 439.916626 235868.28125 480.245758 615433.25 480.286865 1830046.25 480.315704 1471228.875 480.430084 249079328.0 480.545166 1364126.5 480.572968 1722400.875 480.614807 608938.9375 480.701569 290183.125 END IONS BEGIN IONS TITLE=CCMSLIB00017427419 PEPMASS=500.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxyproline_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N5CC(O)CC5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(33-19-24(34)18-29(33)30(35)36)13-15-31(22,4)28(25)14-16-32(26,27)5/h9,20-21,23-29,34H,6-8,10-19H2,1-5H3,(H,35,36)/t21-,23?,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1 INCHIAUX=DMZOCZWHJSEUEF-SAHXLXHQSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427419 SCANS=922 53.039379 8765.023438 53.713928 4262.272949 55.055069 36720.378906 55.6008 10822.765625 57.068699 4004.254395 57.070789 53439.910156 64.206413 4293.689453 65.039574 6650.655273 65.071716 4989.499023 67.055 112384.070312 68.050331 33672.617188 69.070602 117924.078125 71.086197 77215.5 79.050247 6192.501953 79.054848 167025.59375 81.060547 10639.351562 81.070473 1962636.875 83.081673 3598.893311 83.086067 133187.609375 85.101723 46776.550781 86.056412 3480.895264 86.060516 235226.765625 91.054588 103581.132812 92.55159 37904.25 93.070343 257236.703125 95.049561 20524.738281 95.085953 462618.65625 97.101532 114699.789062 105.070099 238727.875 105.077187 11129.385742 105.357986 6122.693848 107.078323 9521.776367 107.085777 281367.5 109.09362 10730.484375 109.101402 411108.03125 109.108963 12468.978516 111.117027 108781.101562 114.055054 18909.117188 117.070068 15566.051758 119.076813 8558.161133 119.085648 218080.109375 121.101227 244300.765625 123.00135 5569.690918 123.116852 192530.28125 125.132553 56240.929688 127.148163 9811.125977 131.085464 45056.179688 132.06543 1419238.0 133.093307 5639.121094 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20874.644531 229.194641 130776.453125 231.210526 19370.132812 233.226059 113265.71875 235.241974 14161.158203 241.193008 6867.848633 243.210266 237642.890625 245.225708 36705.339844 247.241302 68725.765625 257.225525 104035.351562 259.241669 114715.453125 261.256683 33675.453125 271.241943 13188.058594 273.256958 84249.257812 275.273254 14189.670898 285.257629 29577.279297 287.272919 119105.976562 299.271942 26532.664062 301.289062 47453.191406 303.305847 7833.186035 313.287384 33016.6875 327.30188 7604.341309 337.201385 6035.552734 369.350647 1525691.125 460.511932 5760.389648 500.408234 243619.265625 523.167725 5528.230957 END IONS BEGIN IONS TITLE=CCMSLIB00017427420 PEPMASS=490.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-14,25-26,29-33,36H,9-11,15-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=RCXFCNBBFMICSQ-ICDSIOHOSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427420 SCANS=923 50.016239 238006.109375 53.039459 178214.984375 54.490379 476683.9375 54.493271 3373157.5 55.05505 2148831.5 57.070709 2721312.5 65.039162 227735.15625 67.051582 367349.6875 67.05497 5913356.0 67.557663 195378.765625 69.066811 336173.25 69.070557 5177006.0 71.086243 3232131.5 74.380211 223316.671875 77.039017 292445.65625 79.054787 5653295.0 81.070442 57444756.0 81.074188 902629.0625 83.086052 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276.424591 239786.859375 277.965179 247962.390625 285.257629 599468.9375 287.272736 4179621.75 299.272339 702162.875 301.287781 1099405.25 313.2883 1256375.75 327.303955 651722.0625 369.350555 55228572.0 490.292297 355930.9375 490.439453 65676368.0 490.493103 1332013.875 507.655975 241155.640625 END IONS BEGIN IONS TITLE=CCMSLIB00017427421 PEPMASS=490.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H55N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-14,25-26,29-33,36H,9-11,15-24H2,1-5H3/t26-,29?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=RCXFCNBBFMICSQ-ICDSIOHOSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427421 SCANS=924 69.070396 3293.227051 79.054558 2872.487305 81.070419 30274.923828 82.447304 1693.534424 83.085983 4083.395264 91.055077 3480.94165 92.554253 5566.624023 93.070259 5037.809082 95.085953 12666.74707 97.101349 6468.951172 105.070183 21468.828125 107.085854 6153.309082 109.101463 10791.636719 111.116928 1849.499023 114.514923 2001.026367 119.085693 3612.286377 120.080498 2336.487305 121.039597 5178.223145 121.101151 7043.544434 122.096413 16384.216797 123.116997 4987.940918 133.101135 6758.499023 135.116928 10922.168945 137.133484 2045.607544 138.065903 4104.517578 145.101379 2747.887695 147.116638 19628.394531 149.132355 9462.513672 151.14769 2404.304932 159.116577 3090.12915 160.11203 11032.172852 161.13205 18094.896484 163.147873 2798.713135 175.148178 7137.653809 177.163544 2709.195068 183.360107 1924.296875 187.148132 3306.87915 189.163849 3858.504639 201.164917 3651.574707 203.178802 4895.842773 215.179565 5950.745605 217.194855 4061.659424 229.194977 2600.969971 233.225769 2764.034912 243.210236 5605.788086 247.240585 2579.931152 257.22702 2384.266846 259.241425 4176.813477 273.256775 4638.562988 277.496246 1872.499268 287.273651 2868.410156 369.350708 55368.027344 381.352692 2402.391602 490.375763 24486.162109 490.43988 139317.40625 773.429688 2161.154297 END IONS BEGIN IONS TITLE=CCMSLIB00017427422 PEPMASS=538.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=3-methoxytyramine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)ccc1O INCHI=InChI=1S/C36H59NO2/c1-24(2)8-7-9-25(3)30-13-14-31-29-12-11-27-23-28(16-19-35(27,4)32(29)17-20-36(30,31)5)37-21-18-26-10-15-33(38)34(22-26)39-6/h10,15,22,24-25,27-32,37-38H,7-9,11-14,16-21,23H2,1-6H3/t25-,27?,28?,29+,30-,31+,32+,35+,36-/m1/s1 INCHIAUX=RRXYWDWVBOGRJV-KREQCGQOSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427422 SCANS=925 55.042099 13834.896484 55.052689 22197.925781 55.055069 261554.25 56.95406 13820.927734 57.070721 223357.96875 59.067421 14733.650391 59.68343 13739.902344 59.825562 115964.992188 59.82896 852475.4375 65.039337 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133.101044 160437.890625 134.611893 31035.453125 135.116653 1447258.375 136.051544 199683.65625 137.059372 157949.96875 137.13237 388102.25 137.141724 16684.972656 147.116837 322247.90625 147.604248 17465.267578 149.119766 22677.492188 149.132309 1438021.125 149.144653 41746.742188 151.049973 119842.492188 151.055725 95332.9375 151.066177 282558.53125 151.075134 14609447.0 151.095551 62099.042969 151.100418 88408.476562 151.107742 35138.574219 151.147675 229314.328125 159.393036 18478.203125 161.132462 250655.046875 163.137619 13950.289062 163.147751 963828.3125 165.090637 29044.044922 165.163498 140728.734375 166.085678 99796.851562 168.080307 27435.365234 168.087006 40721.054688 168.101608 1347074.0 175.147934 144265.25 177.163391 356517.59375 179.179306 110047.6875 189.163437 327194.09375 191.178986 111941.796875 193.194504 140281.453125 203.179047 416279.0 205.194672 81651.5625 207.21048 110244.992188 217.194489 233164.25 219.210495 110677.789062 221.226196 40573.859375 231.210953 95859.828125 233.226105 40142.019531 235.240356 19715.025391 245.224762 102635.039062 247.242096 58625.808594 249.257324 18413.287109 259.242615 58843.027344 261.255951 125898.03125 275.273132 97794.320312 289.289246 58404.84375 301.289001 20171.564453 303.2966 23149.740234 371.366272 392082.09375 388.392212 74717.507812 400.396179 48984.796875 402.498535 18109.322266 429.427155 39464.855469 538.288574 112455.46875 538.328918 56563.746094 538.46051 16207546.0 538.63031 113148.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427423 PEPMASS=492.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZRNIVJXDKKKPFC-ZELPHVORSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427423 SCANS=926 53.039349 104230.210938 54.259399 89599.140625 54.712799 239447.0625 54.714279 922728.25 54.717232 7463261.5 55.055099 1759759.625 57.07069 1483169.25 67.051521 238644.09375 67.054993 3552009.75 67.058578 171208.015625 69.066856 163790.453125 69.070618 3078147.25 69.151108 144454.828125 71.08625 1515492.75 71.876747 116233.023438 73.440224 109516.679688 77.039253 241165.359375 79.054787 2332773.25 81.07048 12242467.0 81.074158 170913.078125 81.075638 136197.109375 82.073753 392390.34375 83.086098 6913671.0 83.091141 270879.4375 85.101936 670291.4375 90.568138 105874.789062 91.054863 666413.1875 92.553787 438269.75 93.070343 4370286.0 94.426109 104540.429688 95.049606 367382.84375 95.08596 17620794.0 95.092239 337244.75 97.101624 3607419.25 103.054466 531767.4375 105.070168 55264108.0 106.073402 161958.984375 107.078323 198203.421875 107.085777 6449525.0 109.10141 13715366.0 111.116997 2147479.75 119.08567 985536.5 120.081139 433247.90625 121.092339 304435.875 121.101257 7615118.5 121.110283 173045.40625 122.096489 25840082.0 123.116943 6499936.0 123.125931 158292.984375 124.120041 125594.1875 125.1325 982338.1875 133.101059 1466955.625 135.116684 9257309.0 137.132355 2648476.5 139.148117 218659.59375 146.095566 147421.453125 147.116684 2653693.25 148.120941 189386.015625 149.123474 208953.703125 149.13237 10904914.0 151.147995 1510715.125 152.980392 134857.765625 157.334106 114206.828125 161.132294 1877457.5 162.136124 164713.34375 163.137726 134051.4375 163.147903 6451277.0 165.163361 930522.5625 175.147964 1399155.125 177.163589 2456050.75 179.179169 681095.3125 189.163651 2257224.25 191.179367 817928.25 193.19487 1126096.25 197.330826 125727.804688 203.179169 3170098.25 203.197113 214807.765625 205.19548 746187.6875 207.210739 758841.5 217.194763 1790181.875 219.210297 590986.4375 221.226761 214551.84375 231.210739 620937.125 233.225983 249736.046875 235.241287 180629.296875 245.225143 684924.625 247.241653 511297.34375 259.242401 316413.65625 261.258057 1150656.75 275.273743 749933.875 287.274323 198294.9375 289.288269 486574.375 301.288544 181287.734375 315.302917 174398.359375 370.355011 378581.46875 371.365601 3233641.75 410.139374 135103.859375 492.264618 391805.625 492.305847 1020372.8125 492.336182 742311.25 492.455231 140271808.0 492.574432 794404.6875 492.604248 1032864.875 492.646759 295708.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017427424 PEPMASS=492.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Phenethylamine_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57N/c1-25(2)10-9-11-26(3)31-16-17-32-30-15-14-28-24-29(36-23-20-27-12-7-6-8-13-27)18-21-34(28,4)33(30)19-22-35(31,32)5/h6-8,12-13,25-26,28-33,36H,9-11,14-24H2,1-5H3/t26-,28?,29?,30+,31-,32+,33+,34+,35-/m1/s1 INCHIAUX=ZRNIVJXDKKKPFC-ZELPHVORSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427424 SCANS=927 51.229061 1535.074829 52.770451 1495.28894 54.716961 4352.396973 55.054989 5043.313477 60.37706 1485.146118 67.054962 5347.898438 67.795677 1674.092773 69.070473 7125.081543 69.439941 1452.372559 71.086159 4047.950195 77.342583 1598.053223 79.054703 3756.858154 80.948471 2484.094238 80.952988 1966.083862 81.070419 16571.025391 83.08609 9419.213867 84.978081 1982.190308 91.054466 3537.013184 92.548347 3932.975342 92.554451 5116.657227 93.070312 8038.322266 93.753387 1595.623291 95.085968 24409.070312 97.10125 5216.65625 101.574074 2089.910889 105.063301 3610.421143 105.07016 57874.246094 106.415123 1727.032471 107.085907 12281.235352 107.092278 2650.156982 109.101257 17924.996094 110.060417 3349.797852 111.117126 2379.698242 119.085609 2602.058105 121.039803 8828.673828 121.101311 10897.360352 122.096428 19726.060547 123.116783 7680.544922 135.116592 11730.848633 137.132263 3319.9104 138.066193 7181.139648 147.116928 4340.223633 149.132233 10881.337891 151.148239 2460.23584 161.132263 4578.405762 163.147614 8126.479492 165.163696 1896.945923 175.14917 2961.003906 177.163849 2030.166504 181.035431 1777.251099 184.501083 1897.524414 189.163147 3621.883057 203.179321 3485.415039 207.798782 1588.485718 371.365631 3760.656982 383.476196 2044.268311 492.387482 29102.347656 492.454346 85565.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017427425 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=QZTFVHJNTKMLGF-XTYHEAIZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427425 SCANS=928 50.548019 1824.657471 53.399799 1974.433228 55.054878 11652.635742 57.070469 11045.87793 58.827721 7125.568848 60.825432 9582.413086 60.828899 70074.609375 63.183788 2296.888428 67.054977 18004.001953 68.05011 12980.527344 69.070557 24956.560547 70.062187 3195.161865 70.065804 42475.097656 71.086014 12293.362305 73.873962 2406.003174 77.039787 3222.482422 79.054802 22624.900391 81.065712 3035.137939 81.070473 71872.421875 83.082077 2599.477783 83.086121 28738.544922 84.081078 3591.750244 85.04969 2412.842529 85.101578 6946.241211 91.054512 24275.511719 92.553413 8915.783203 93.070236 43447.382812 95.049896 3276.296631 95.085922 106992.703125 95.09127 1867.901489 96.081261 2829.985352 97.101509 28137.107422 98.096649 2473.782959 105.070107 62042.804688 107.085777 67921.507812 109.101349 64309.308594 110.096672 28491.123047 110.104057 3991.78125 111.116913 18238.53125 115.054367 7922.696777 117.070007 56747.972656 118.06501 31361.042969 119.085548 52758.835938 121.101067 51318.988281 122.096542 3759.05249 123.116943 29822.607422 125.132118 6273.518066 131.085419 29715.333984 132.080765 34910.023438 133.101044 71628.070312 135.106232 4071.088623 135.116638 83446.492188 137.132126 11363.922852 143.072983 32226.943359 143.084106 6097.114258 144.050293 5996.158203 144.057251 15544.84375 144.080566 2374746.25 144.099106 8759.775391 144.104202 17378.609375 144.125519 3234.851318 145.065018 12494.457031 145.084061 19147.015625 145.100845 36722.613281 147.116623 76899.773438 147.128525 4013.312012 149.132126 42701.53125 151.147781 6731.875488 155.059937 11750.676758 156.080673 3399.570557 157.100876 7421.431641 159.091263 8544.415039 159.116531 66115.460938 161.107132 29785.201172 161.132126 84489.726562 163.147476 19935.355469 165.164215 6533.104492 170.096176 12913.416016 171.116608 9291.286133 173.13208 31745.677734 175.147842 29713.650391 177.163391 8211.258789 178.158615 6098.804688 182.095093 2977.230713 185.132431 8885.480469 187.147751 23465.359375 189.162842 13056.493164 190.158737 4709.712402 191.180023 4514.741699 192.174698 6446.50293 193.19519 13293.673828 199.123215 12741.310547 199.147919 11067.084961 201.163254 22029.244141 203.179413 11225.976562 204.17601 3194.177246 205.19487 7548.344727 207.211334 5199.797363 213.163544 15952.061523 215.179092 21266.302734 217.195435 8557.868164 219.209656 6123.394043 227.179047 9075.769531 229.194412 10648.055664 231.211227 4153.883789 233.225327 5288.59668 241.19397 6162.187988 243.210495 7955.634277 245.226242 3340.243408 247.241379 7551.255859 255.210358 9030.491211 257.225677 10693.731445 259.24173 8807.822266 273.257538 6638.097168 285.258789 4328.302246 286.251678 3045.691406 287.27359 4172.270996 301.287048 5546.734863 315.304321 3059.891113 325.288757 8765.982422 341.319061 36393.894531 367.334747 50079.789062 369.350464 37945.476562 370.345825 5368.584473 386.378204 20547.564453 398.271545 4898.326172 398.376984 829421.1875 404.385803 12671.875 412.394501 3339.886475 416.387451 197829.1875 450.61557 3236.385254 475.134155 2847.315186 512.421692 3224.202148 529.449829 131822.46875 530.427917 3102.204834 547.460571 1277863.75 547.632019 8824.367188 550.145508 2817.251953 END IONS BEGIN IONS TITLE=CCMSLIB00017427426 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=QZTFVHJNTKMLGF-XTYHEAIZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427426 SCANS=929 51.023788 3069.245117 55.055012 7414.102051 57.070511 7462.704102 58.82753 5257.310547 60.825581 5851.669922 60.828918 72102.507812 63.228821 2339.899414 65.981033 2413.73877 67.055031 12278.208008 67.057808 2168.450928 68.050194 12319.352539 69.07058 14266.981445 70.062241 2645.781494 70.065842 42991.980469 71.08606 8633.306641 79.054893 17193.550781 79.258614 2477.49707 80.050209 3534.006836 81.07048 66066.34375 83.08609 22177.103516 84.081284 2467.436768 85.101547 4426.804688 90.623894 2311.563721 91.054649 18974.857422 92.548393 8254.486328 92.555054 7685.566406 93.070328 43154.316406 94.065804 2254.912354 95.049782 3498.936768 95.08593 80076.367188 96.081268 5384.945801 97.101624 17633.9375 105.070152 42208.773438 107.085808 57833.6875 109.101349 53481.027344 110.096817 27001.128906 111.117081 12779.982422 115.05381 5047.34668 117.057281 3867.991943 117.069931 40513.296875 118.065376 18870.796875 118.086166 11896.879883 119.085648 48633.386719 121.101357 36572.886719 122.096672 4540.986816 123.116882 27459.533203 123.439339 2531.227539 125.132301 5581.783691 128.061508 2822.662842 130.000854 2504.019775 131.085449 22594.222656 132.080704 23429.261719 133.091553 4485.999512 133.101151 71342.070312 135.106277 3710.395508 135.116669 86714.5625 137.132324 9665.452148 143.073151 23624.349609 143.084213 4244.104492 144.057205 13112.993164 144.061752 9729.814453 144.080643 1889071.5 144.099472 11695.103516 144.104065 12841.186523 145.064087 11092.311523 145.084122 19500.583984 145.101059 31055.232422 147.105728 4604.038086 147.116608 61735.078125 149.132278 30331.357422 151.148102 5637.671875 155.06012 7675.630859 156.080917 4253.059082 157.100922 9226.573242 159.091705 13731.803711 159.116821 43639.628906 160.120239 2493.873535 161.107422 27820.03125 161.132248 87808.28125 162.110229 4347.012695 163.147995 16789.097656 165.163879 5479.461426 170.096069 25407.363281 171.11705 7177.842285 173.132294 26915.125 175.147873 28766.136719 177.163818 7626.133301 178.158539 4374.502441 185.132431 8831.59375 187.148117 22585.128906 189.163605 13759.012695 190.159531 3800.032471 191.179459 4938.718262 192.173889 5331.158203 193.194977 12423.546875 199.122635 24334.238281 199.147964 11007.040039 201.163467 21851.783203 203.180161 12538.083984 204.174362 3102.074219 205.195236 7863.194824 207.210953 7006.645508 213.163589 9760.348633 215.179382 21983.480469 217.195282 7124.910156 219.210098 10931.786133 227.178879 6184.37207 229.194824 14771.397461 230.189117 3472.813232 233.226608 8490.045898 241.194885 5935.287109 243.210571 8926.810547 245.225998 5600.238281 247.241608 5174.668457 255.210358 7371.581055 257.225952 11146.545898 259.241577 9913.589844 272.237762 3249.347168 273.258087 5124.901855 285.257172 5060.957031 286.252228 4561.459961 301.288605 4182.291016 313.285858 4362.151367 325.287018 13439.791016 341.319214 37365.914062 367.334717 52789.472656 368.336212 4366.141113 369.34967 52284.613281 370.344543 7390.389648 386.377625 41519.601562 398.377167 789817.4375 404.387421 16718.164062 416.331726 5386.97168 416.38739 89382.203125 451.678223 2926.232178 529.4505 125624.570312 530.439209 2553.393311 539.862915 2857.509766 547.460815 1309161.75 547.63269 9124.404297 END IONS BEGIN IONS TITLE=CCMSLIB00017427427 PEPMASS=547.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Serotonin_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCc5c[nH]c6ccc(O)cc56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H58N2O/c1-24(2)7-6-8-25(3)32-12-13-33-30-11-9-27-21-28(15-18-36(27,4)34(30)16-19-37(32,33)5)38-20-17-26-23-39-35-14-10-29(40)22-31(26)35/h10,14,22-25,27-28,30,32-34,38-40H,6-9,11-13,15-21H2,1-5H3/t25-,27?,28?,30+,32-,33+,34+,36+,37-/m1/s1 INCHIAUX=QZTFVHJNTKMLGF-XTYHEAIZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427427 SCANS=930 51.833469 2231.095947 55.054901 11915.131836 57.07056 9590.902344 60.82542 10120.549805 60.828899 86100.382812 67.055 22263.634766 68.050003 4281.772949 69.07058 29173.708984 70.065804 15596.364258 71.08606 12257.720703 71.089409 2105.396973 77.039131 2848.866211 79.054817 17262.171875 81.070427 93439.835938 83.086082 36165.046875 85.101753 5081.31543 91.054573 22018.177734 92.547699 4902.281738 92.554024 20072.748047 92.700996 2583.282471 93.070267 43994.351562 95.049553 2697.291992 95.085953 119219.257812 97.101677 31513.865234 103.054764 4879.352051 105.070107 61768.972656 107.08577 63058.21875 109.06517 4664.325195 109.101372 82268.765625 110.096817 3799.355225 111.116943 19219.466797 115.05439 7503.314453 117.070053 45855.867188 118.065231 28416.019531 119.076958 2849.23584 119.085587 62032.738281 121.101219 54261.917969 123.080589 3676.863037 123.116783 40668.949219 125.132431 8955.178711 127.05381 3346.307373 131.085678 18325.736328 132.08049 26845.273438 133.101059 66137.320312 135.116653 101757.0 137.132278 16548.691406 143.0728 30554.207031 143.083405 5062.244141 144.056717 20651.599609 144.061676 13161.991211 144.080582 2786879.5 144.099182 16170.797852 144.103973 17274.658203 144.111008 7445.118164 144.123917 3563.332031 144.924332 3412.772705 145.064194 7897.506348 145.083725 13812.931641 145.100998 36515.023438 147.116486 80268.03125 149.132248 62862.375 151.147736 11847.142578 155.060043 8250.999023 157.100693 4073.556396 159.116379 53355.070312 161.107147 102338.546875 161.13205 120733.5625 163.147598 29314.919922 165.163834 5591.049316 171.116501 4434.158203 173.132492 26593.244141 175.111389 3025.833496 175.147949 48787.441406 177.126892 4401.058594 177.163727 13257.211914 179.180176 6189.993164 185.132721 5887.625488 187.147949 21177.712891 189.163574 32901.195312 191.178665 4418.09668 193.195221 10841.414062 199.148682 7593.393066 201.163681 33477.652344 203.179306 32074.505859 205.195038 11934.522461 207.210495 8218.651367 213.163605 11503.113281 215.179092 46854.664062 217.195358 16433.984375 217.817535 2820.64502 219.210358 12006.936523 227.179916 4863.019043 229.194412 14214.853516 231.211273 5552.762695 233.225891 10284.217773 241.195145 4708.39209 243.209641 21105.259766 245.226105 7987.152832 247.241455 7355.036133 255.210144 8978.400391 257.225067 13487.201172 259.241913 15170.753906 261.25824 5788.51709 271.241577 5381.654297 273.257843 12472.867188 275.272461 3361.702393 285.256348 3690.031494 287.272888 14351.597656 301.288086 4110.121582 313.288208 7387.350098 313.800293 2943.260742 325.287567 3881.60791 341.31955 7267.554688 367.334778 34543.804688 368.336975 3115.635742 369.350525 104791.539062 369.398163 4989.407715 385.345581 160113.03125 387.362457 2883.052979 398.376953 174272.375 398.454529 3768.15918 404.389069 15805.826172 416.387604 646143.8125 430.402222 5613.681641 512.422363 7383.72168 529.448975 22034.408203 530.436279 6293.275391 547.281311 17426.462891 547.46051 1593201.375 547.63208 10630.351562 END IONS BEGIN IONS TITLE=CCMSLIB00017427428 PEPMASS=589.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=BVAQSXRRRCCHOB-QZMPXTQASA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427428 SCANS=931 53.039261 3872.929199 55.055 15410.751953 57.070721 16114.237305 57.53619 2243.714355 59.86602 2153.249756 65.492508 2676.029785 67.051559 3372.812256 67.054947 33803.640625 69.07058 45127.46875 71.086227 23437.519531 71.408287 2368.388428 77.039253 2592.968506 79.054787 34116.339844 80.96669 2288.130859 81.070442 254400.875 81.074677 2872.442871 83.081482 4400.838867 83.086067 54108.011719 85.101723 13545.483398 91.054626 37849.746094 92.553299 23739.830078 93.064583 3731.884766 93.070343 77487.015625 95.049477 4772.297363 95.07975 6239.871582 95.08593 172341.578125 97.101509 42223.847656 105.063316 5006.408691 105.070107 92279.859375 107.078377 3616.749756 107.085762 95779.929688 107.092087 1838.504272 109.101357 160809.515625 109.109154 3391.296631 111.117012 42947.175781 117.069778 6299.776855 119.085617 88487.453125 120.080521 2961.133789 121.101227 90380.070312 121.108047 1793.329712 123.116837 66374.578125 125.132439 17285.6875 131.085403 18675.771484 131.573746 2707.299316 133.101013 95858.765625 134.059799 18705.074219 135.116653 167484.421875 135.124725 2542.154541 137.132217 36952.792969 139.147827 4240.128418 144.080673 7613.664062 145.101028 35011.101562 147.104492 6302.371094 147.116577 298131.15625 148.075424 64154.613281 149.120056 2744.946777 149.132294 132826.78125 149.144424 2926.472656 151.148102 27842.865234 153.888641 2348.26709 158.059845 3522.53833 159.06723 3096.495605 159.116623 41723.394531 160.075439 22495.195312 161.112579 3626.436768 161.132172 244713.1875 162.04451 1580.674927 162.054565 89513.585938 163.147675 40576.347656 165.163574 26965.767578 173.132507 22209.458984 175.147842 129531.414062 175.163559 4224.59375 177.163452 19128.599609 179.179382 21387.826172 185.131958 2851.536621 186.054535 8841.975586 187.147797 33981.125 189.163391 55046.042969 191.179245 10980.130859 193.194595 19734.947266 201.16333 45990.261719 203.179031 50204.992188 204.065186 273924.65625 205.194382 25522.162109 207.210892 9358.795898 215.178909 59282.140625 217.194565 29508.234375 219.210312 31687.814453 221.091476 105186.421875 221.112885 5350.654785 221.225433 7202.667969 229.194595 34736.554688 231.210068 6174.291504 233.092163 7538.095703 233.225677 34532.867188 235.240997 4882.429199 243.21048 57896.390625 245.225281 12672.112305 247.241684 27516.728516 257.225403 39816.0625 259.241425 42545.328125 261.257416 9673.429688 273.256805 29397.068359 275.273529 2739.608398 285.258148 5856.303711 287.272461 34021.117188 299.2724 7026.690918 301.288422 4041.58667 313.286987 9030.890625 327.304077 4998.032715 369.350555 482582.96875 557.432983 4106.939941 563.021118 2895.11499 572.407288 4975.947266 575.446838 5069.79541 589.434937 45573.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017427429 PEPMASS=589.435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=5-hydroxytryptophan_5-Cholesten-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N[C@@H](Cc5c[nH]c6ccc(O)cc56)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H56N2O3/c1-23(2)7-6-8-24(3)31-12-13-32-29-11-9-26-20-27(15-17-37(26,4)33(29)16-18-38(31,32)5)40-35(36(42)43)19-25-22-39-34-14-10-28(41)21-30(25)34/h9-10,14,21-24,27,29,31-33,35,39-41H,6-8,11-13,15-20H2,1-5H3,(H,42,43)/t24-,27?,29+,31-,32+,33+,35+,37+,38-/m1/s1 INCHIAUX=BVAQSXRRRCCHOB-QZMPXTQASA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427429 SCANS=932 53.875519 2099.547852 55.052608 2213.153564 55.055031 18769.845703 56.274879 2458.357666 57.070709 17808.771484 60.917149 2146.589844 65.488853 4728.785645 65.492599 60251.851562 66.973824 2282.77002 67.054993 42252.851562 67.06707 2095.521729 67.893517 2164.052246 68.050003 6880.284668 69.070618 43539.179688 70.065872 2779.472656 71.086128 18086.566406 74.788231 2396.961182 75.726158 3071.89624 77.039459 3053.586914 79.054817 39916.125 81.070427 228868.09375 83.081497 3568.561523 83.086052 51974.371094 85.101486 12322.085938 91.049393 2967.300781 91.054657 48429.914062 92.549149 16734.589844 92.555794 9001.22168 93.064636 4843.094727 93.070328 101072.210938 95.049217 3208.628662 95.085899 184878.578125 97.101433 40855.046875 103.054222 5786.506836 103.536797 2366.674561 104.933594 2847.904541 105.070107 113510.5 106.065002 10262.206055 107.0783 3985.309326 107.085777 103965.640625 109.101387 152590.609375 109.109093 5136.237793 111.116951 35361.78125 112.039513 6217.047363 114.055206 22401.367188 115.054237 7840.703125 117.057083 4158.59082 117.069977 8446.50293 119.076958 4628.179199 119.085571 109993.648438 120.080551 7588.481445 121.101219 82589.796875 123.108757 3843.51001 123.11692 63099.460938 125.132156 12262.038086 130.065063 4877.441895 131.048416 7136.695801 131.085434 29757.998047 132.080856 15029.828125 133.051895 9775.648438 133.101044 104084.085938 134.059875 126219.460938 134.068253 2126.725342 134.070312 4403.220703 135.116653 187150.515625 137.132278 24976.626953 139.14653 3040.109619 145.100998 48623.082031 146.059799 114658.09375 146.071487 4926.966309 147.116608 201097.5 147.128876 5935.244141 147.133759 4037.85376 147.355225 3723.340576 148.075424 316823.875 148.084717 6131.397461 149.132309 88446.710938 150.054321 18779.224609 151.14801 16910.773438 154.085968 10877.350586 157.100861 4839.246094 158.059845 37398.261719 159.067245 11171.885742 159.116669 54953.417969 160.03891 5354.358398 160.075363 109511.976562 161.11235 3958.376953 161.132187 256707.421875 162.054626 482712.875 163.147781 32427.390625 165.163559 14480.964844 169.064346 2700.070557 171.116577 7850.197754 172.075119 12861.938477 173.132156 32065.947266 175.086319 32717.787109 175.147812 92506.414062 176.069702 3572.18335 177.163055 19629.972656 179.178452 11084.192383 184.076019 4104.172852 185.084076 3093.115723 185.131729 5843.490723 186.054733 49726.90625 186.091034 54363.039062 187.147797 30173.023438 189.163498 35233.050781 190.158539 2432.821533 191.178268 9997.611328 193.194397 18398.814453 198.091599 4363.661621 199.147552 5962.095215 201.163422 44275.570312 202.15834 2915.158691 203.179031 28046.435547 204.065155 979434.4375 205.19458 15380.132812 207.21022 8189.154297 213.163986 5858.283691 215.117584 6909.800781 215.178757 46886.554688 217.194519 19470.207031 219.210861 21172.298828 221.091568 141956.578125 221.225449 2882.030273 229.194672 25782.808594 231.210373 5112.015137 233.225723 15468.52832 243.21022 35082.136719 243.232758 4599.500977 245.225494 9068.049805 247.241745 12252.304688 248.165695 2972.097412 255.211838 4267.879395 257.225922 24284.673828 259.10733 66547.15625 259.241638 17291.855469 261.257263 5390.614258 262.179413 4354.160645 271.241364 5230.375977 273.256836 11707.706055 275.271942 3567.171631 285.257111 2865.978271 287.273468 16348.588867 290.210876 2859.274414 299.273163 4107.068359 301.287415 6752.004883 313.286926 5932.424805 325.287354 4062.779785 327.303986 6297.970703 330.242889 4100.533203 341.317688 7578.1875 367.333618 26112.853516 369.350586 206901.265625 386.330261 5288.08252 386.377472 74094.070312 386.426575 4811.239258 396.361511 44881.332031 398.375732 3397.525391 442.366699 282374.84375 444.382965 19684.537109 461.522583 3719.075195 543.429871 10566.082031 589.434937 1077748.75 589.624268 6304.146484 END IONS BEGIN IONS TITLE=CCMSLIB00017427430 PEPMASS=480.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminophenol_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h10-13,22-24,26,28-31,34-35H,6-9,14-21H2,1-5H3/t23-,24?,26?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=FKJKPVPLMKVFNV-FFUARGFZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427430 SCANS=933 53.039471 13928.067383 53.375729 13427.262695 53.379871 234841.078125 55.05265 26728.451172 55.05508 247035.796875 57.070721 255770.0 58.387581 11918.654297 58.7104 13225.250977 65.039268 73074.710938 67.054977 529761.75 69.066788 22201.28125 69.070633 544089.375 71.082657 24484.394531 71.086273 284372.125 79.05484 264488.5 81.070488 1884623.875 81.074112 33763.261719 83.086113 1129262.25 85.101723 185873.25 91.054527 73925.90625 92.044373 19657.851562 92.04998 281228.09375 92.548157 54266.328125 92.55471 99176.429688 93.033867 29933.332031 93.064468 32985.742188 93.070381 653203.5625 93.074989 9989.364258 95.049782 24647.970703 95.085968 2854719.75 96.08918 17323.697266 97.101593 743279.3125 99.116707 14771.375 105.070213 116386.828125 107.078346 31796.056641 107.085823 946061.8125 108.044647 42540.757812 109.052589 218521.390625 109.101463 2180140.0 109.61834 13655.21875 110.044563 57358.398438 110.060333 11080616.0 110.076286 74752.640625 111.044144 92311.453125 111.109306 31193.830078 111.117073 705001.0 119.085678 120973.507812 120.102562 14485.996094 121.101288 1317358.25 121.110382 23735.408203 123.107727 27475.275391 123.11689 1246174.25 123.126106 36861.574219 125.132492 380542.25 133.101105 161765.453125 135.11673 2096652.75 137.132355 692817.4375 137.143311 28921.828125 139.147949 75190.976562 147.116653 344834.53125 148.076096 90553.25 149.078934 41349.304688 149.13237 2419100.0 151.14801 563681.9375 153.163376 19550.902344 153.737701 13694.044922 157.600845 14559.021484 161.132111 267615.875 163.137726 33056.46875 163.147873 1588788.875 165.16362 449065.9375 174.0914 54516.40625 175.095215 30181.449219 175.147888 267934.21875 177.149734 14428.449219 177.163498 785301.5 177.179367 27522.292969 179.16423 10753.494141 179.179245 291725.375 184.898834 18895.798828 189.146072 21115.257812 189.150833 10490.018555 189.163513 570114.4375 191.17926 303430.46875 193.194839 341595.0625 193.210922 27097.441406 201.162582 16224.696289 203.159927 33285.898438 203.17923 899198.3125 205.194901 347304.21875 207.210434 340325.4375 217.194733 475847.75 219.210373 285531.8125 221.225998 125368.789062 223.063477 25956.324219 225.044022 31994.949219 231.210251 331615.59375 231.232544 24552.349609 233.2258 95660.6875 235.241882 89298.546875 243.211349 27329.199219 245.226044 316791.90625 247.241425 162779.953125 249.258072 35339.699219 257.226929 24288.378906 259.241608 182922.75 261.257355 398108.3125 273.257355 41007.417969 275.27301 249196.640625 287.272827 46863.839844 289.288513 151380.328125 299.060333 28101.066406 301.28775 76582.875 303.304382 22630.851562 315.30545 76586.132812 329.319702 44444.078125 371.366394 2295254.5 372.371216 22492.439453 480.418579 4886449.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427431 PEPMASS=480.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=2-aminophenol_5-Cholestan-3-one (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Nc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-26(34-25-10-12-27(35)13-11-25)17-19-32(24,4)31(28)18-20-33(29,30)5/h10-13,22-24,26,28-31,34-35H,6-9,14-21H2,1-5H3/t23-,24?,26?,28+,29-,30+,31+,32+,33-/m1/s1 INCHIAUX=FKJKPVPLMKVFNV-FFUARGFZSA-N PUBMED=5-Cholesten-3-one_decarboxylic acid.mzML:scan:3522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427431 SCANS=934 51.024151 3222.11499 53.039398 4038.50293 53.37986 54955.378906 55.052681 6111.572754 55.055111 73667.898438 57.068138 5005.73877 57.070728 64332.976562 62.84269 2978.669678 65.039337 42609.007812 67.054993 159496.125 67.058594 8861.955078 68.292679 3661.472168 69.070633 132225.15625 71.08622 74826.679688 71.97345 3606.238037 79.054817 79483.726562 80.050034 8765.453125 81.07048 517158.6875 81.07412 8389.716797 83.086121 243837.296875 85.101723 47626.53125 91.054443 28973.585938 92.049957 203598.671875 92.549088 12152.053711 93.070358 205682.984375 95.049667 8900.379883 95.085983 779981.0 95.121536 3653.121582 96.089478 4415.838379 97.101578 178421.25 105.070259 36327.117188 107.085861 245419.8125 107.0933 4907.472168 108.044563 15857.691406 108.088783 3792.656982 109.046051 3871.07959 109.052643 65269.792969 109.064217 5397.824219 109.101471 540263.6875 110.027199 4757.510742 110.044594 29694.599609 110.047882 22884.431641 110.060333 5046780.0 110.072548 25965.697266 110.076317 33074.894531 111.044197 75458.234375 111.117073 160632.359375 111.122963 3440.901611 119.085716 32600.433594 121.101273 366649.25 121.110283 8070.959961 123.10762 7518.841797 123.11689 328533.375 125.132507 96275.96875 133.101151 48074.816406 135.116745 506750.6875 136.119751 5820.603027 137.132339 171425.921875 137.143051 4351.437012 139.148178 17344.689453 147.116745 97094.71875 148.075424 20129.289062 149.078979 9796.09668 149.11998 9168.128906 149.13237 574096.875 151.147949 138737.796875 151.160095 7610.262207 153.16275 6235.748535 159.135223 3620.955322 161.132278 65105.542969 163.137619 7596.3125 163.147858 374721.84375 163.30072 3577.99707 165.163666 103259.46875 174.091431 9006.514648 175.095505 4161.71582 175.147873 62032.449219 177.151718 2871.710449 177.163528 200777.65625 177.179321 7834.399902 179.17926 73824.640625 189.163544 123759.140625 191.179214 82182.320312 193.195007 87926.742188 193.212662 4670.23584 196.625656 4028.01709 203.159897 8959.382812 203.179214 188419.84375 205.194901 91743.773438 207.210434 87410.054688 217.194748 109838.789062 219.210403 62489.589844 221.225571 25255.509766 225.042618 6287.600586 231.210495 71563.265625 233.22551 24600.486328 235.241776 22216.853516 243.209579 6909.541016 245.225906 86208.023438 247.241501 38796.125 249.25824 12742.543945 259.241882 41810.070312 261.25705 96089.140625 273.257782 8943.600586 275.272919 71715.28125 287.272278 11518.552734 289.288361 35319.230469 295.509186 3838.157227 299.064148 6636.604492 301.28891 13074.730469 315.303223 17705.998047 317.518372 3628.877441 329.319977 10403.90332 371.366455 575293.0625 480.418579 1123909.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427432 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=IJACVMWEJLWHAG-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427432 SCANS=935 51.982689 21306.107422 55.054958 42451.113281 61.797611 19420.550781 67.05484 86241.429688 67.383614 24755.140625 69.070549 44069.011719 74.024139 88404.65625 79.054703 73280.117188 81.066048 37149.191406 81.070427 382170.46875 83.085983 101194.164062 87.055763 352320.53125 88.039413 29044.052734 91.054497 47958.015625 92.552887 122259.976562 93.07029 257684.3125 95.085907 443606.8125 97.101608 34325.078125 105.070084 127350.796875 107.085823 285702.03125 109.101311 289886.875 116.034576 101716.9375 119.085732 157300.375 121.101151 398602.78125 121.109207 39074.613281 123.116631 156857.234375 133.05246 26605.53125 133.060562 1868743.375 133.101059 211452.328125 135.116577 398882.25 137.132492 73743.8125 147.116379 232975.328125 149.132187 642606.375 149.803741 24206.099609 159.117584 34612.507812 161.132172 292220.8125 163.147751 349605.21875 172.04187 25393.429688 173.130936 35019.824219 175.147858 449612.59375 177.163605 120029.140625 187.148239 31128.287109 189.163376 340945.40625 201.163498 42992.121094 203.17923 235255.921875 215.179489 79163.039062 217.193604 28225.896484 229.194199 67807.679688 259.241882 67881.578125 272.859406 23864.181641 285.256836 520623.875 297.518433 25899.005859 298.192291 30939.40625 376.282898 124046.28125 389.317749 31475.970703 407.298431 27877.460938 435.321136 3333107.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427433 PEPMASS=435.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=IJACVMWEJLWHAG-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427433 SCANS=936 67.055031 50290.808594 69.070488 15678.077148 69.241653 9083.053711 70.065842 557057.625 74.024269 34333.574219 79.054832 51089.539062 81.07045 241625.671875 83.086258 50550.375 87.055809 129273.867188 91.054604 35537.023438 92.549622 39392.367188 93.070427 111624.75 95.085953 324195.125 97.101509 59538.894531 105.070091 88013.320312 107.085747 207947.21875 108.837151 11217.689453 109.101387 271006.875 109.10878 14016.461914 115.086693 162419.4375 116.034523 52376.1875 116.07074 989220.8125 119.085587 109073.851562 121.093269 19152.261719 121.101334 278050.28125 123.116821 140982.21875 133.060654 979175.3125 133.101212 146282.234375 134.044479 20364.039062 135.106079 15448.963867 135.116653 497621.6875 137.131943 66852.835938 138.474304 12168.49707 145.101288 28654.191406 147.105453 18176.371094 147.116684 234112.171875 148.120438 12346.844727 149.123123 8083.297852 149.132309 360386.875 151.111267 11771.245117 151.14801 36359.402344 159.116379 42131.046875 160.119324 18385.533203 161.132263 276445.8125 163.147766 202424.765625 165.163498 74336.554688 173.132462 48810.824219 174.134369 16082.699219 175.147797 279672.03125 177.163574 177228.109375 187.147705 26753.179688 189.163467 336409.59375 191.179169 100361.0625 201.164108 76915.554688 203.17926 205038.875 215.178268 87673.5625 217.194626 50791.230469 229.194916 89488.898438 243.208984 14955.550781 259.241302 24123.484375 283.241119 15570.152344 284.244843 81281.460938 285.256958 613514.25 303.267517 43064.8125 320.294495 135477.8125 376.279785 12597.217773 390.337799 14159.708984 417.34729 92436.46875 418.331116 131710.3125 435.361786 4358712.0 435.479095 44203.710938 472.466125 10282.123047 824.322083 12330.985352 END IONS BEGIN IONS TITLE=CCMSLIB00017427434 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=IJACVMWEJLWHAG-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427434 SCANS=937 55.055 15048.655273 67.055054 31203.992188 69.070679 10139.200195 74.024406 45140.859375 79.054787 18918.085938 80.05809 9755.724609 81.070419 128863.492188 82.073692 38155.375 83.085991 31854.556641 87.055908 70841.1875 88.039818 57350.824219 88.059067 14694.299805 88.787308 7136.867676 89.043137 11885.272461 89.093498 5596.484375 91.054527 13558.34668 92.058372 6082.044922 92.548752 17991.982422 92.555038 17508.263672 93.070351 70289.164062 94.073738 31749.347656 95.085907 135081.125 96.089157 67159.484375 97.101646 16084.083984 105.070312 35174.859375 106.073647 15567.039062 107.085716 72338.351562 108.08905 45295.792969 109.101433 91761.976562 110.104637 35688.46875 116.034439 53165.585938 117.037727 16906.027344 119.085571 45657.699219 120.088982 14325.15332 121.092903 13422.770508 121.10112 97392.90625 122.104523 57593.242188 123.108971 10932.210938 123.11647 46010.84375 124.120171 24789.957031 133.050629 13333.714844 133.060623 233016.109375 133.070312 14557.241211 133.100983 48138.613281 134.044632 190882.390625 134.064362 77908.507812 134.104263 33810.308594 135.048401 45353.21875 135.064728 62643.535156 135.107346 12448.661133 135.116699 104608.625 136.120087 73441.40625 137.123322 10743.945312 137.132767 24329.09375 138.135803 18519.109375 145.101776 6870.697266 147.11647 60578.90625 148.120087 42055.433594 149.13237 124589.53125 150.135666 131083.328125 151.139023 14087.287109 161.132034 60826.847656 162.135574 57043.507812 163.148148 77672.359375 164.15097 57564.457031 165.15564 7025.134277 175.147888 93058.203125 175.428391 6355.522949 176.151321 100439.59375 177.164276 17760.205078 178.16684 29825.173828 181.069519 11944.569336 187.147751 7262.222168 188.151199 8532.128906 189.163239 83013.46875 190.166779 103709.84375 191.170776 11656.571289 202.167358 12892.757812 203.179443 47088.882812 204.182724 64562.246094 205.185242 15024.441406 214.739304 7096.896973 215.179504 9633.097656 216.182617 12199.761719 218.198364 6677.90332 229.193314 8473.202148 230.198822 22139.794922 259.243195 17710.205078 260.245758 26544.193359 284.247803 8912.817383 285.257446 55086.917969 286.260406 250930.78125 287.262726 47809.667969 317.233734 6598.810547 337.742157 6681.589355 378.291199 21929.894531 424.687805 7073.069336 437.320923 743470.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427435 PEPMASS=457.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCC(O)CC[C@H](N)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-14-17(29)4-7-21(26)23(30)31/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=IJACVMWEJLWHAG-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427435 SCANS=938 92.553268 23868.425781 99.495407 5074.109375 136.038818 18151.859375 138.016113 53800.9375 155.042572 10343.765625 156.02562 5886.222656 156.076813 8533.785156 212.225998 4674.536621 243.849472 5030.073242 269.321075 5330.339844 354.27533 37177.5625 372.284637 13393.65918 398.265442 80615.234375 457.302002 355404.40625 578.41803 5606.61377 791.202637 5568.142578 END IONS BEGIN IONS TITLE=CCMSLIB00017427436 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=GTKABGUFUHNZQB-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427436 SCANS=939 51.982689 21306.107422 55.054958 42451.113281 61.797611 19420.550781 67.05484 86241.429688 67.383614 24755.140625 69.070549 44069.011719 74.024139 88404.65625 79.054703 73280.117188 81.066048 37149.191406 81.070427 382170.46875 83.085983 101194.164062 87.055763 352320.53125 88.039413 29044.052734 91.054497 47958.015625 92.552887 122259.976562 93.07029 257684.3125 95.085907 443606.8125 97.101608 34325.078125 105.070084 127350.796875 107.085823 285702.03125 109.101311 289886.875 116.034576 101716.9375 119.085732 157300.375 121.101151 398602.78125 121.109207 39074.613281 123.116631 156857.234375 133.05246 26605.53125 133.060562 1868743.375 133.101059 211452.328125 135.116577 398882.25 137.132492 73743.8125 147.116379 232975.328125 149.132187 642606.375 149.803741 24206.099609 159.117584 34612.507812 161.132172 292220.8125 163.147751 349605.21875 172.04187 25393.429688 173.130936 35019.824219 175.147858 449612.59375 177.163605 120029.140625 187.148239 31128.287109 189.163376 340945.40625 201.163498 42992.121094 203.17923 235255.921875 215.179489 79163.039062 217.193604 28225.896484 229.194199 67807.679688 259.241882 67881.578125 272.859406 23864.181641 285.256836 520623.875 297.518433 25899.005859 298.192291 30939.40625 376.282898 124046.28125 389.317749 31475.970703 407.298431 27877.460938 435.321136 3333107.25 END IONS BEGIN IONS TITLE=CCMSLIB00017427437 PEPMASS=435.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=GTKABGUFUHNZQB-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427437 SCANS=940 67.055031 50290.808594 69.070488 15678.077148 69.241653 9083.053711 70.065842 557057.625 74.024269 34333.574219 79.054832 51089.539062 81.07045 241625.671875 83.086258 50550.375 87.055809 129273.867188 91.054604 35537.023438 92.549622 39392.367188 93.070427 111624.75 95.085953 324195.125 97.101509 59538.894531 105.070091 88013.320312 107.085747 207947.21875 108.837151 11217.689453 109.101387 271006.875 109.10878 14016.461914 115.086693 162419.4375 116.034523 52376.1875 116.07074 989220.8125 119.085587 109073.851562 121.093269 19152.261719 121.101334 278050.28125 123.116821 140982.21875 133.060654 979175.3125 133.101212 146282.234375 134.044479 20364.039062 135.106079 15448.963867 135.116653 497621.6875 137.131943 66852.835938 138.474304 12168.49707 145.101288 28654.191406 147.105453 18176.371094 147.116684 234112.171875 148.120438 12346.844727 149.123123 8083.297852 149.132309 360386.875 151.111267 11771.245117 151.14801 36359.402344 159.116379 42131.046875 160.119324 18385.533203 161.132263 276445.8125 163.147766 202424.765625 165.163498 74336.554688 173.132462 48810.824219 174.134369 16082.699219 175.147797 279672.03125 177.163574 177228.109375 187.147705 26753.179688 189.163467 336409.59375 191.179169 100361.0625 201.164108 76915.554688 203.17926 205038.875 215.178268 87673.5625 217.194626 50791.230469 229.194916 89488.898438 243.208984 14955.550781 259.241302 24123.484375 283.241119 15570.152344 284.244843 81281.460938 285.256958 613514.25 303.267517 43064.8125 320.294495 135477.8125 376.279785 12597.217773 390.337799 14159.708984 417.34729 92436.46875 418.331116 131710.3125 435.361786 4358712.0 435.479095 44203.710938 472.466125 10282.123047 824.322083 12330.985352 END IONS BEGIN IONS TITLE=CCMSLIB00017427438 PEPMASS=435.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=GTKABGUFUHNZQB-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427438 SCANS=941 55.055 15048.655273 67.055054 31203.992188 69.070679 10139.200195 74.024406 45140.859375 79.054787 18918.085938 80.05809 9755.724609 81.070419 128863.492188 82.073692 38155.375 83.085991 31854.556641 87.055908 70841.1875 88.039818 57350.824219 88.059067 14694.299805 88.787308 7136.867676 89.043137 11885.272461 89.093498 5596.484375 91.054527 13558.34668 92.058372 6082.044922 92.548752 17991.982422 92.555038 17508.263672 93.070351 70289.164062 94.073738 31749.347656 95.085907 135081.125 96.089157 67159.484375 97.101646 16084.083984 105.070312 35174.859375 106.073647 15567.039062 107.085716 72338.351562 108.08905 45295.792969 109.101433 91761.976562 110.104637 35688.46875 116.034439 53165.585938 117.037727 16906.027344 119.085571 45657.699219 120.088982 14325.15332 121.092903 13422.770508 121.10112 97392.90625 122.104523 57593.242188 123.108971 10932.210938 123.11647 46010.84375 124.120171 24789.957031 133.050629 13333.714844 133.060623 233016.109375 133.070312 14557.241211 133.100983 48138.613281 134.044632 190882.390625 134.064362 77908.507812 134.104263 33810.308594 135.048401 45353.21875 135.064728 62643.535156 135.107346 12448.661133 135.116699 104608.625 136.120087 73441.40625 137.123322 10743.945312 137.132767 24329.09375 138.135803 18519.109375 145.101776 6870.697266 147.11647 60578.90625 148.120087 42055.433594 149.13237 124589.53125 150.135666 131083.328125 151.139023 14087.287109 161.132034 60826.847656 162.135574 57043.507812 163.148148 77672.359375 164.15097 57564.457031 165.15564 7025.134277 175.147888 93058.203125 175.428391 6355.522949 176.151321 100439.59375 177.164276 17760.205078 178.16684 29825.173828 181.069519 11944.569336 187.147751 7262.222168 188.151199 8532.128906 189.163239 83013.46875 190.166779 103709.84375 191.170776 11656.571289 202.167358 12892.757812 203.179443 47088.882812 204.182724 64562.246094 205.185242 15024.441406 214.739304 7096.896973 215.179504 9633.097656 216.182617 12199.761719 218.198364 6677.90332 229.193314 8473.202148 230.198822 22139.794922 259.243195 17710.205078 260.245758 26544.193359 284.247803 8912.817383 285.257446 55086.917969 286.260406 250930.78125 287.262726 47809.667969 317.233734 6598.810547 337.742157 6681.589355 378.291199 21929.894531 424.687805 7073.069336 437.320923 743470.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427439 PEPMASS=457.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Hydroxylysine_dehydroepiandrosterone (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(N[C@@H](CCC(O)CN)C(=O)O)CCC12 INCHI=InChI=1S/C25H42N2O4/c1-24-11-9-16(28)13-15(24)3-5-18-19-6-8-22(25(19,2)12-10-20(18)24)27-21(23(30)31)7-4-17(29)14-26/h3,16-22,27-29H,4-14,26H2,1-2H3,(H,30,31)/t16-,17?,18?,19?,20?,21-,22?,24?,25?/m0/s1 INCHIAUX=GTKABGUFUHNZQB-VXZSSIAJSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427439 SCANS=942 92.553268 23868.425781 99.495407 5074.109375 136.038818 18151.859375 138.016113 53800.9375 155.042572 10343.765625 156.02562 5886.222656 156.076813 8533.785156 212.225998 4674.536621 243.849472 5030.073242 269.321075 5330.339844 354.27533 37177.5625 372.284637 13393.65918 398.265442 80615.234375 457.302002 355404.40625 578.41803 5606.61377 791.202637 5568.142578 END IONS BEGIN IONS TITLE=CCMSLIB00017427440 PEPMASS=461.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Ac-Lys-OH_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC12C)C(=O)O INCHI=InChI=1S/C27H44N2O4/c1-17(30)29-23(25(32)33)6-4-5-15-28-24-10-9-21-20-8-7-18-16-19(31)11-13-26(18,2)22(20)12-14-27(21,24)3/h7,19-24,28,31H,4-6,8-16H2,1-3H3,(H,29,30)(H,32,33)/t19-,20?,21?,22?,23-,24?,26?,27?/m0/s1 INCHIAUX=CKBUASUBRINTGA-RJEPOPTMSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427440 SCANS=943 51.259338 10337.351562 55.055 4655.1875 58.774712 4426.669922 75.027382 5330.475586 79.054482 5507.412598 81.070503 26438.650391 83.085983 6920.177246 84.04483 25558.390625 90.037407 12311.976562 92.550972 22143.978516 92.943947 5124.803711 93.070152 17982.636719 95.08577 28147.056641 105.070152 32707.017578 107.08564 27150.003906 109.101303 22771.5 117.069839 13029.791016 118.031883 22322.404297 119.085426 22233.574219 121.101173 21269.902344 123.116493 15491.791016 130.049683 112863.53125 131.085266 17106.595703 133.100937 50340.558594 135.116867 29056.533203 137.13176 8149.305664 144.080887 8137.290039 145.101135 24810.960938 147.07608 116628.742188 147.116714 48116.148438 149.132126 39063.257812 152.636917 5480.36377 157.100647 12896.581055 159.116257 40339.363281 161.132355 41022.675781 163.147888 16973.851562 171.116745 6516.662109 173.132004 29601.542969 175.147751 34021.332031 181.724197 4894.54541 183.044144 6108.71875 185.131577 12198.921875 187.147614 19008.537109 189.163086 19312.378906 199.147812 17218.935547 201.162994 15803.319336 203.178864 20005.978516 213.163254 19978.619141 215.178574 11836.139648 227.179169 19429.828125 244.654648 5836.533203 245.747513 5470.768555 257.225098 15089.698242 283.24118 96057.554688 285.257599 49569.941406 392.299255 8450.573242 420.292297 101380.226562 461.335632 190099.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427441 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C INCHI=InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1 INCHIAUX=FDWOLWCCEBTHEF-ZLYPBCDUSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427441 SCANS=944 50.700779 1223383.375 53.039612 650512.25 55.05481 1059555.125 67.05497 4582774.0 69.07048 1950891.125 79.054703 3570519.25 81.065483 945727.625 81.070442 21471822.0 83.085991 4302634.0 91.054443 3364149.75 92.552803 3975475.5 93.07032 13122133.0 95.085907 26930808.0 97.101662 3737002.0 105.070152 6709364.0 107.08577 16659528.0 108.044533 2109748.5 109.101303 19954702.0 109.108856 997212.1875 110.060333 903187.9375 111.117348 842104.625 119.085472 9785476.0 121.092232 888538.125 121.101181 22437310.0 121.108643 581869.0 123.11692 11478204.0 131.085297 1041259.4375 133.100937 12026590.0 135.116638 33568460.0 136.039124 26242722.0 137.132263 4511762.0 145.101196 1821767.0 147.116531 16577442.0 149.119797 675924.5625 149.132263 33386824.0 149.144363 1454926.5 151.14772 2647384.75 154.049591 94843344.0 159.116379 2107290.75 161.132217 20351136.0 163.135025 1490642.25 163.147812 19260132.0 163.161469 699576.125 165.162811 3857600.0 173.13205 1597367.0 175.147827 26660444.0 177.163269 10525494.0 177.1772 1159991.75 187.147797 2200218.75 189.163452 30108698.0 191.17926 3911996.75 201.163528 4739115.5 203.179092 17085300.0 215.179062 6738732.0 217.194412 3404609.5 229.194138 4043007.5 243.210464 2360455.25 259.241608 4351105.5 285.257019 57905756.0 303.268707 1893726.875 454.756226 699479.8125 456.309753 27035490.0 456.375977 945496.9375 472.14502 680102.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017427442 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C INCHI=InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1 INCHIAUX=FDWOLWCCEBTHEF-ZLYPBCDUSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427442 SCANS=945 50.260422 248288.21875 50.70076 618302.25 55.05497 955977.875 56.183899 288459.625 57.5564 278909.34375 58.511089 308372.53125 64.733437 301907.1875 67.055 2604620.5 69.07048 903041.25 71.456284 408267.90625 79.054703 2221973.25 81.070427 9203253.0 83.086037 3148131.5 86.029991 349652.0625 91.05452 1680627.5 92.550797 1785930.625 93.07032 6118616.0 95.085922 13485086.0 95.090721 248369.71875 95.492973 366638.40625 97.101387 964614.6875 105.070221 3612197.5 107.085739 8524415.0 107.091057 201548.859375 108.044357 1632132.375 109.094276 603417.25 109.101379 8578512.0 110.06002 425555.3125 111.1166 416590.28125 119.085579 5172695.5 121.101212 10123459.0 123.116814 6433903.0 131.085632 920320.6875 133.100952 5842648.5 135.116653 14269315.0 135.127258 415382.90625 136.039139 14043057.0 137.122238 443250.3125 137.132126 2951681.75 143.454926 321574.21875 145.101425 757587.0 147.116455 6671610.0 149.132278 17564620.0 149.144547 588443.1875 151.147675 922234.25 154.049622 45505336.0 159.116837 868780.875 161.132217 8131102.0 161.145203 623351.375 163.147888 11457542.0 165.16304 495487.96875 173.133499 691250.75 173.657349 385373.03125 175.147873 20064550.0 177.16362 4261820.0 187.148422 628343.0 189.163391 10677698.0 191.17923 870083.0 201.163177 2059885.25 201.608047 383164.9375 203.179092 8292579.5 203.196671 528586.8125 215.179672 2126248.25 217.195038 1145805.5 229.194992 2435506.5 243.209946 927037.625 259.241241 4023391.5 285.231354 480456.40625 285.256989 33063842.0 303.268402 1297879.875 371.42334 354889.28125 433.059814 337166.9375 439.514313 347998.15625 456.309601 16326197.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427443 PEPMASS=456.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C INCHI=InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1 INCHIAUX=FDWOLWCCEBTHEF-ZLYPBCDUSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427443 SCANS=946 50.701 3014923.25 55.055031 4180112.75 62.400429 865100.25 62.838718 1036413.125 67.051987 904274.4375 67.054939 11074069.0 67.35894 922733.4375 69.07048 5238582.5 71.049873 1528242.625 79.054779 6975488.0 80.049713 1021518.3125 81.065552 1303970.375 81.070419 41226372.0 81.074577 776583.8125 83.086128 9425884.0 84.166237 1129536.875 91.054764 5748562.5 92.55027 6272438.0 93.070251 23330312.0 95.079567 1510709.25 95.085907 55669340.0 95.090813 890588.25 95.092171 1299681.75 97.101624 7056861.5 102.756104 1176697.75 105.070137 14589888.0 107.085739 36611012.0 107.774147 1074289.125 108.044411 4290157.5 109.101357 41165144.0 110.060349 1169295.375 111.117287 1168278.625 113.096237 1383181.5 119.077744 1616378.0 119.085587 20268888.0 121.101219 41734192.0 123.108513 1711408.375 123.116814 24558982.0 131.085281 1667436.625 133.091309 1661674.875 133.100998 21911876.0 135.106033 1640620.375 135.116608 54489136.0 136.028458 1315376.375 136.039108 59463124.0 137.132187 11748430.0 140.754105 1102860.75 145.1008 4055640.0 147.116577 25633080.0 149.132202 76974312.0 149.144577 2058916.625 151.14798 3812830.75 153.040543 1411863.375 154.049576 180338128.0 159.116394 4531787.5 161.118698 2416445.5 161.132111 39540536.0 163.147766 46914044.0 163.161804 1600755.75 165.163223 1549907.0 173.132004 2180281.75 175.147766 57381316.0 175.163254 2025869.375 177.163391 18431730.0 181.158218 1185762.375 187.147919 1782782.125 189.163422 60913636.0 191.17865 1323318.875 201.163315 5463785.0 203.179031 35542436.0 215.178741 10548194.0 217.19426 5051485.5 229.194183 8018632.0 243.210114 2559990.5 251.549576 1217893.625 259.240845 13359666.0 285.256927 127530696.0 303.268066 2895155.75 456.30954 61170100.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427444 PEPMASS=456.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Epinephrine_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C INCHI=InChI=1S/C28H41NO4/c1-27-12-10-19(30)15-18(27)5-6-20-21-7-9-26(28(21,2)13-11-22(20)27)29(3)16-25(33)17-4-8-23(31)24(32)14-17/h4-5,8,14,19-22,25-26,30-33H,6-7,9-13,15-16H2,1-3H3/t19-,20?,21?,22?,25?,26?,27?,28?/m0/s1 INCHIAUX=FDWOLWCCEBTHEF-ZLYPBCDUSA-N PUBMED=dehydroepigosterone_b3.mzML:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427444 SCANS=947 50.700939 3163808.5 53.039379 724668.5 54.211441 622459.75 55.05497 2320775.25 64.657677 651033.5 67.051842 881286.25 67.054893 8387461.5 67.761871 605102.5 68.687248 683116.625 69.070457 2384922.5 77.039307 576152.3125 79.05484 5265539.0 80.278458 797472.5625 81.070427 30236436.0 81.074577 498030.1875 83.086029 6223360.5 91.05452 4339119.5 92.551964 4155500.5 93.070312 17063896.0 95.079674 838756.5625 95.085892 37173444.0 95.090538 591972.375 95.092232 879012.0 97.10157 4949116.5 105.069977 9677544.0 105.14872 661548.6875 107.036743 667147.0625 107.085716 21192596.0 108.04451 6131866.5 109.101341 24944028.0 109.108856 1296219.75 110.059921 2086585.375 111.117104 1347451.75 118.638527 736743.0625 119.085564 13462790.0 121.101181 32837560.0 123.108414 1365762.125 123.116791 18454978.0 123.125877 732136.4375 133.100983 12440289.0 135.10611 1244082.125 135.116623 41059784.0 136.028412 1522479.5 136.039078 64079624.0 137.132263 8584729.0 145.100693 2301237.5 147.116531 18670378.0 149.132248 57058520.0 151.148499 3427310.0 154.02388 1053258.0 154.049561 219529088.0 159.116974 4028395.5 161.11853 1388071.625 161.132126 24515226.0 163.147705 29113476.0 165.163483 1248375.875 173.132019 2977125.5 175.135529 787630.25 175.147736 46492512.0 177.163361 11939149.0 177.885223 803561.125 187.148148 1972155.75 189.145889 1273052.75 189.163376 41594980.0 191.179459 2484314.5 197.546097 695463.125 201.162659 4827878.5 203.179031 28383310.0 215.178986 6811625.0 217.194992 4660702.5 229.194656 7818629.5 243.210159 2170162.25 258.528625 758892.8125 259.241241 9830016.0 259.266479 1205308.375 285.231964 1132959.5 285.256836 89390192.0 303.267303 1991669.625 419.509888 777716.875 456.243317 1671025.25 456.309662 63039040.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427445 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=6-aminocaproic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC12CC[C@H](O)CC1=CCC1C2CCC2(C)C(NCCCCCC(=O)O)CCC12 INCHI=InChI=1S/C25H41NO3/c1-24-13-11-18(27)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26-15-5-3-4-6-23(28)29/h7,18-22,26-27H,3-6,8-16H2,1-2H3,(H,28,29)/t18-,19?,20?,21?,22?,24?,25?/m0/s1 INCHIAUX=WEOHQRMLSZHEIL-NGVLPWEASA-N PUBMED=dehydroepigosterone_b3.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427445 SCANS=948 71.868011 4371.04248 73.741966 4721.891602 81.070236 8316.551758 90.055496 8431.116211 91.054367 5691.293945 92.550697 23313.339844 95.085876 10038.214844 105.070023 17362.898438 107.085617 10757.644531 109.10144 11797.574219 117.070473 6905.749023 119.08577 15829.555664 121.100594 5804.061523 123.116837 4843.42041 131.085175 11420.279297 133.100784 24818.890625 135.116486 8092.527832 145.101334 14709.339844 147.116547 19573.994141 149.132111 15368.5625 159.116394 18715.271484 161.132278 17729.734375 166.516525 4368.890625 173.132004 15215.897461 175.147491 9401.105469 185.132141 8659.21875 187.147949 14464.854492 199.147934 6267.114258 201.163712 5958.449219 213.163437 17137.410156 216.823792 4426.338867 227.179214 10661.070312 240.655121 4519.222168 283.241516 90459.859375 315.264343 5759.835449 386.341705 5315.875488 404.304535 22798.433594 404.361115 32140.429688 END IONS BEGIN IONS TITLE=CCMSLIB00017427446 PEPMASS=430.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC5(C(=O)O)CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO3/c1-17(29)21-8-9-22-20-7-6-18-16-19(28-27(24(30)31)12-4-5-13-27)10-14-25(18,2)23(20)11-15-26(21,22)3/h18-23,28H,4-16H2,1-3H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,25-,26+/m0/s1 INCHIAUX=NORSJOKYOJKUFV-ULQRVYIUSA-N PUBMED=progesterone_b4.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427446 SCANS=949 59.456329 3696.661377 60.36916 3915.371094 84.040627 4907.883789 91.457932 5170.848633 92.55024 20491.076172 105.070473 5028.88916 107.085274 5811.914551 107.936447 5056.565918 111.742149 5122.033203 119.085983 6979.618164 124.553902 5106.361328 128.163879 5525.888672 131.085464 4934.576172 133.100479 6191.616699 142.122955 6119.67041 143.085037 6700.209473 143.408234 4891.148926 145.100906 8677.392578 147.116852 9986.299805 157.100967 7998.995117 159.116531 18457.474609 171.116409 7257.762695 173.007217 5025.118652 173.1315 5709.90625 180.137314 5166.738281 227.180084 6523.006836 253.194595 46081.253906 271.205078 45610.324219 308.594849 5096.021484 309.219696 7205.579102 394.309357 53534.953125 412.320618 51887.277344 430.331055 22875.078125 END IONS BEGIN IONS TITLE=CCMSLIB00017427447 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GPRADHXTCKAXCZ-DRHBGEAISA-N PUBMED=progesterone_b4.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427447 SCANS=950 53.632938 4029.483154 54.991199 4985.363281 64.300484 4576.40625 65.560303 4766.68457 66.447678 5101.15625 67.054901 8039.839844 69.070633 7683.54248 69.198677 4959.984863 72.081459 505011.40625 72.085632 13270.942383 79.054718 12708.087891 81.066147 6936.08252 81.070473 104326.023438 83.085876 5932.26123 89.107742 29189.15625 90.836739 4442.597168 91.05452 17723.191406 91.067863 5137.506836 92.548203 14110.029297 92.554779 20196.8125 93.070282 33295.316406 95.086029 35512.277344 105.070183 43068.324219 107.08577 50343.230469 109.101418 32924.203125 117.069839 11774.979492 119.085564 40726.773438 121.101303 49258.019531 123.116493 21701.431641 129.07019 5782.793457 131.08548 31142.513672 133.100937 69128.117188 135.116653 34105.132812 137.095596 6549.291016 143.085114 14128.053711 145.100616 44867.285156 147.116562 84138.304688 149.132477 44448.253906 151.11174 12488.875977 157.10083 15724.192383 159.116501 94281.46875 161.132263 49136.832031 163.147827 24478.869141 170.776031 4890.218262 171.116501 9142.834961 173.132034 74392.664062 175.147568 37155.234375 177.162994 6833.157227 185.132156 17553.220703 187.147766 49051.320312 189.163818 14902.351562 199.147354 21534.451172 200.109589 4776.952637 200.155869 14198.042969 201.163071 27282.267578 203.179199 20010.603516 213.163315 43276.242188 215.179214 18237.640625 227.178909 41706.582031 283.241272 230378.390625 301.251373 33134.628906 318.27951 27169.371094 372.324951 126998.023438 389.351562 1270694.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427448 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GPRADHXTCKAXCZ-DRHBGEAISA-N PUBMED=progesterone_b4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427448 SCANS=951 58.065739 12406.553711 58.06839 4674.500977 60.151871 3789.427246 72.081467 32276.929688 75.092194 4410.20752 81.070396 12800.311523 92.552917 17221.910156 93.070152 7267.803223 95.085869 7613.337891 109.101707 5156.00293 119.085503 5872.670898 121.101097 7137.239746 133.101242 9393.837891 145.131271 5291.645508 147.11676 12218.524414 159.116943 9812.786133 161.132187 9477.987305 163.148163 5605.089355 165.752213 4798.291504 171.706314 4521.332031 173.132965 5995.502441 187.147812 4636.742676 213.162445 9507.244141 222.991989 5113.359375 227.179031 5973.855957 283.241272 21972.529297 372.324921 117158.703125 389.351837 585518.5625 389.404388 10887.382812 END IONS BEGIN IONS TITLE=CCMSLIB00017427449 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-18,20-23,27H,4-16,26H2,1-3H3/t17?,18?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GPRADHXTCKAXCZ-DRHBGEAISA-N PUBMED=progesterone_b4.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427449 SCANS=952 72.08149 221366.09375 81.070473 127427.828125 87.091858 10863.886719 89.107872 38893.277344 92.547729 11744.021484 92.554008 26729.589844 93.070267 14927.009766 95.085716 21824.212891 97.101463 5551.562012 105.070084 19840.613281 107.086067 27195.21875 109.101372 19870.005859 119.085579 20437.394531 121.101196 24974.714844 123.116676 10885.112305 131.085327 10268.555664 133.100952 19563.769531 135.11673 21357.857422 145.100784 16092.753906 147.116714 38749.445312 149.131927 26800.730469 151.111313 5811.584961 154.271149 5287.765625 159.116669 21459.5 161.132553 27334.441406 163.148163 14985.619141 173.132385 27797.710938 175.147705 27187.884766 187.148041 41882.214844 189.163635 18639.068359 201.162598 26107.814453 203.179031 6390.388184 213.162735 10787.141602 215.178772 13241.385742 217.195129 6183.53125 227.178925 20452.357422 241.196075 6114.425781 283.209106 8618.226562 283.241516 348353.09375 283.273376 10671.06543 301.252655 51385.90625 318.279633 9171.709961 372.325195 135702.84375 389.351868 940267.0625 531.743652 6091.907715 651.003784 6364.460449 END IONS BEGIN IONS TITLE=CCMSLIB00017427450 PEPMASS=424.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1 INCHIAUX=FCAMVWXGQFFIOG-HXKCQBHMSA-N PUBMED=progesterone_b4.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427450 SCANS=953 55.054722 5367.493652 59.049709 8877.788086 67.054604 16042.496094 70.587753 4294.554199 76.021828 14472.415039 79.05468 11636.947266 81.070389 66388.632812 83.08577 13952.570312 90.91674 5921.286621 91.054443 6548.745117 92.553917 22052.515625 93.070137 33827.042969 95.085938 65178.695312 96.078033 5470.543457 97.101479 6525.285645 105.069717 22835.792969 107.085693 47600.457031 108.047997 34186.78125 109.101334 49329.535156 119.085083 22865.800781 121.101219 51677.386719 122.018806 6773.015625 122.027077 113739.476562 123.116783 31515.109375 133.101212 23825.261719 135.116638 55691.292969 137.131607 11840.998047 139.100021 4903.655273 147.116669 28130.814453 149.121506 6400.048828 149.132401 89263.570312 151.147614 7728.095703 161.120621 4503.470703 161.132278 42649.292969 163.147659 46852.746094 175.14798 73538.632812 177.163452 24014.253906 189.163681 66403.65625 201.162338 11573.410156 203.178925 41418.449219 215.177872 9772.998047 229.193924 13924.991211 259.239929 12667.670898 278.217712 5064.732422 285.227295 6724.164062 285.257141 145584.859375 300.603119 5094.876465 342.615784 5098.245605 360.32251 8235.25 386.341705 6301.42041 406.309998 6386.095703 424.283386 268567.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017427451 PEPMASS=424.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18-,19+,20+,21?,23+,24-/m1/s1 INCHIAUX=FCAMVWXGQFFIOG-HXKCQBHMSA-N PUBMED=progesterone_b4.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427451 SCANS=954 54.01033 4267.737305 62.141869 5004.748535 67.054604 14302.363281 67.828583 4791.185059 69.070419 4915.176758 75.027 54965.378906 76.021919 5479.848145 79.054199 14210.521484 81.07045 69861.9375 83.085587 17142.574219 91.054604 9227.457031 92.552528 33501.984375 93.070251 38792.136719 95.08593 98878.195312 97.101418 10699.942383 104.052963 7329.318359 105.070084 31809.78125 107.085823 62015.023438 108.047997 33288.921875 109.101486 70564.101562 113.698547 5309.92334 119.085487 38507.203125 121.093384 5424.259277 121.101212 78589.953125 122.027008 109038.710938 123.116951 41829.25 124.023773 5117.275391 133.101135 45450.269531 135.116638 91359.0 137.131546 19231.691406 145.100525 5619.944336 147.116501 58750.585938 149.121445 6709.541992 149.132294 112716.257812 151.14679 6100.89502 159.115707 13108.523438 161.121063 6240.384277 161.132202 70434.53125 163.147842 72129.9375 173.131363 11561.74707 175.147842 95542.015625 177.163498 31512.859375 187.147568 7339.181152 189.163666 84057.710938 201.162735 9055.140625 203.179047 59203.410156 213.163483 5242.645996 215.17807 12564.168945 217.194 11672.993164 227.176514 6167.952148 229.193741 15206.661133 243.208374 9843.666992 259.239929 19586.587891 283.240723 8320.956055 285.257019 187917.296875 360.320862 14103.895508 406.26355 7157.395996 406.312866 106797.109375 424.281769 277731.65625 END IONS BEGIN IONS TITLE=CCMSLIB00017427452 PEPMASS=375.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,26H,4-15,25H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=GLRKROSKVLDNRU-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427452 SCANS=955 56.068649 4334.645996 58.066002 28344.376953 75.0923 45580.617188 75.967468 3924.018066 77.818764 4049.785889 79.054703 7524.244629 81.070518 24217.427734 91.055313 5980.47998 92.552467 19865.626953 93.070251 14260.167969 95.086021 35189.078125 97.101517 5292.85498 105.070152 20514.212891 107.085808 29484.314453 109.101318 23074.765625 117.069519 6484.643555 119.085518 30495.208984 121.101112 27967.658203 123.116768 7795.833008 131.085434 17211.755859 133.10112 52838.121094 135.116638 19497.517578 139.737061 4671.6875 145.101669 25166.855469 147.116638 49256.523438 149.132584 24797.507812 157.101273 14363.460938 159.116592 60366.113281 161.132034 34597.574219 163.14772 19337.435547 171.116516 8852.879883 173.132416 62722.480469 175.148132 17881.509766 185.13179 16133.850586 186.140289 5543.382812 187.147278 28495.714844 199.147491 12657.447266 200.156082 17631.875 201.163422 17691.029297 203.179657 9468.347656 213.163437 27971.478516 215.178955 20924.957031 227.178879 57228.605469 259.939056 5833.23291 261.125488 4663.70752 283.241302 109142.757812 301.25293 5276.657715 358.309296 13375.37793 374.760315 17434.638672 375.258362 26778.957031 375.336243 1106604.125 499.467957 4964.456055 604.969055 5734.388184 END IONS BEGIN IONS TITLE=CCMSLIB00017427453 PEPMASS=480.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-16,18-25,28,30,32-34H,4-12,14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1 INCHIAUX=ZEMSDKVKBAZJJA-FUWLXCFNSA-N PUBMED=progesterone_b4.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427453 SCANS=956 50.87767 4433.256836 51.08556 3838.677734 51.368599 4342.834473 52.09721 4504.46582 53.369942 5446.279297 60.044899 6326.431152 76.362846 4637.230469 77.72374 4323.984863 77.85041 5913.641602 81.070343 10400.414062 84.921089 4340.381348 92.548981 19513.679688 92.555267 10420.563477 93.070419 5553.629395 93.853882 5423.549805 94.343399 4439.066895 95.085876 11352.429688 105.070122 14608.542969 107.085701 10049.174805 119.085564 14823.249023 121.101112 15665.892578 131.085388 12131.807617 133.100998 20569.695312 135.116547 6408.44043 139.061508 6296.543945 144.065292 7159.321289 145.101089 10818.660156 147.116943 14495.823242 149.132324 9276.605469 155.560013 5237.717773 159.116486 22852.251953 160.246902 5140.395996 161.132935 9979.728516 162.075714 39785.773438 167.575363 5834.648926 173.132446 15547.651367 185.131378 5518.361328 187.148468 11877.540039 201.164215 7388.103027 209.712433 5865.117188 213.163406 13222.09375 227.17865 16440.587891 283.241241 38067.761719 386.161469 5610.446777 410.320343 5716.049805 462.320221 71393.546875 480.3302 93285.226562 480.392548 8108.804688 END IONS BEGIN IONS TITLE=CCMSLIB00017427454 PEPMASS=375.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H42N2O/c1-16(27)20-7-8-21-19-6-5-17-15-18(26-14-4-13-25)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,26H,4-15,25H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=MOFMFENYXXWNSP-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427454 SCANS=957 56.068649 4334.645996 58.066002 28344.376953 75.0923 45580.617188 75.967468 3924.018066 77.818764 4049.785889 79.054703 7524.244629 81.070518 24217.427734 91.055313 5980.47998 92.552467 19865.626953 93.070251 14260.167969 95.086021 35189.078125 97.101517 5292.85498 105.070152 20514.212891 107.085808 29484.314453 109.101318 23074.765625 117.069519 6484.643555 119.085518 30495.208984 121.101112 27967.658203 123.116768 7795.833008 131.085434 17211.755859 133.10112 52838.121094 135.116638 19497.517578 139.737061 4671.6875 145.101669 25166.855469 147.116638 49256.523438 149.132584 24797.507812 157.101273 14363.460938 159.116592 60366.113281 161.132034 34597.574219 163.14772 19337.435547 171.116516 8852.879883 173.132416 62722.480469 175.148132 17881.509766 185.13179 16133.850586 186.140289 5543.382812 187.147278 28495.714844 199.147491 12657.447266 200.156082 17631.875 201.163422 17691.029297 203.179657 9468.347656 213.163437 27971.478516 215.178955 20924.957031 227.178879 57228.605469 259.939056 5833.23291 261.125488 4663.70752 283.241302 109142.757812 301.25293 5276.657715 358.309296 13375.37793 374.760315 17434.638672 375.258362 26778.957031 375.336243 1106604.125 499.467957 4964.456055 604.969055 5734.388184 END IONS BEGIN IONS TITLE=CCMSLIB00017427455 PEPMASS=430.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H43NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-18,20-23,28H,4-16H2,1-3H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,25-,26+/m0/s1 INCHIAUX=UPPJJXVCYJPRLC-RIUNZMDYSA-N PUBMED=progesterone_b4.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427455 SCANS=958 59.456329 3696.661377 60.36916 3915.371094 84.040627 4907.883789 91.457932 5170.848633 92.55024 20491.076172 105.070473 5028.88916 107.085274 5811.914551 107.936447 5056.565918 111.742149 5122.033203 119.085983 6979.618164 124.553902 5106.361328 128.163879 5525.888672 131.085464 4934.576172 133.100479 6191.616699 142.122955 6119.67041 143.085037 6700.209473 143.408234 4891.148926 145.100906 8677.392578 147.116852 9986.299805 157.100967 7998.995117 159.116531 18457.474609 171.116409 7257.762695 173.007217 5025.118652 173.1315 5709.90625 180.137314 5166.738281 227.180084 6523.006836 253.194595 46081.253906 271.205078 45610.324219 308.594849 5096.021484 309.219696 7205.579102 394.309357 53534.953125 412.320618 51887.277344 430.331055 22875.078125 END IONS BEGIN IONS TITLE=CCMSLIB00017427456 PEPMASS=394.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=WRWNDGPTSFXHTQ-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427456 SCANS=959 50.001911 19023.011719 52.51355 24892.070312 52.639042 21242.498047 53.997299 20331.201172 54.413971 22799.583984 55.05497 42319.300781 67.054901 114291.179688 67.968658 26096.96875 69.070442 60298.691406 69.595497 21181.320312 75.026962 1583460.25 79.054657 162746.484375 81.070419 607060.75 82.073486 32829.476562 83.085907 78316.539062 91.054573 136831.8125 92.053284 288688.40625 92.549751 102915.523438 93.065063 39771.574219 93.07032 372473.5 95.08593 798038.75 97.101448 109960.960938 105.069946 177714.875 107.085732 670289.4375 109.094353 55319.390625 109.101387 586253.3125 111.116676 47184.894531 117.691917 25127.267578 119.085541 322071.09375 121.101158 650041.25 123.116928 299010.21875 131.085083 33491.964844 133.100983 370652.125 135.106186 42339.175781 135.116638 1220659.625 137.132599 136348.4375 145.101257 112953.867188 147.116608 520419.5 149.132278 525798.6875 151.147812 97271.671875 159.116348 88054.757812 161.132172 570924.4375 163.14801 337907.8125 165.163651 101431.632812 173.13266 98416.992188 175.147888 531695.5625 177.163254 320431.84375 187.147705 63607.519531 189.163376 555673.9375 191.17923 292882.875 201.163757 105099.757812 203.179199 275397.65625 215.178558 174479.59375 217.194794 165857.8125 229.194717 147469.125 266.988739 26583.667969 283.241943 114675.585938 285.256805 974609.5 303.267944 77439.335938 394.312897 4892937.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427457 PEPMASS=394.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=WRWNDGPTSFXHTQ-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427457 SCANS=960 55.054901 293243.6875 58.666821 119753.867188 61.011478 170887.140625 67.054916 953802.1875 69.070618 416974.375 75.026939 26643906.0 79.054718 543009.5 81.070473 3543592.0 81.074173 89514.117188 81.57225 117232.4375 83.086166 900742.125 91.054817 546074.0 92.053329 2580095.0 92.549629 525198.25 93.07032 1904285.0 95.080994 137277.53125 95.085907 5389048.5 97.101517 412188.5625 98.576912 200366.109375 104.481934 123129.03125 105.070129 1307132.25 107.085693 2949841.5 108.630592 129631.648438 109.065224 117829.445312 109.101379 3503403.5 117.069893 113800.867188 119.08567 1691305.75 121.101143 3738932.0 121.109154 237748.21875 123.116814 2057447.625 127.209732 116522.5625 133.100891 1758621.875 135.116592 3980849.75 137.132385 976390.5625 138.140182 137337.96875 145.101181 335796.53125 147.116409 2095294.875 149.132263 5699810.5 149.144302 202721.640625 151.14888 143102.875 152.293823 133731.109375 159.11618 305396.40625 161.132248 2667598.5 163.14772 3287700.0 173.132721 401658.71875 175.147781 4339395.0 177.163208 1403969.625 187.147079 143839.328125 189.163376 3566195.25 189.17894 248458.5 201.16391 628907.5 203.178986 1990490.125 215.178482 615884.0 217.195145 457287.8125 229.195236 688851.375 243.211487 288829.9375 259.241638 492217.21875 275.966858 138025.53125 285.256958 4304963.5 394.312897 66040764.0 394.418579 387785.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427458 PEPMASS=394.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-26H,5-15H2,1-4H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=WRWNDGPTSFXHTQ-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427458 SCANS=961 55.055099 181797.59375 57.599522 128214.1875 57.985409 118373.085938 67.054863 784693.0 68.537689 119475.992188 69.070793 221285.8125 75.026932 30489320.0 78.487862 158892.671875 79.054848 513483.5625 81.070412 2892593.0 83.086067 763959.1875 91.054718 382628.5 92.053192 1548737.375 92.549622 417389.875 92.555557 316325.25 93.070358 1620406.375 95.085869 3641566.75 95.091499 264583.0 97.10157 275446.21875 98.576607 166944.125 105.070251 933030.0625 107.085732 1908750.875 109.101357 1902235.75 119.085403 1062465.875 121.101318 2695339.0 123.116852 1222437.75 125.953773 132236.0 126.148491 140033.703125 133.100967 1228147.375 135.116623 2509163.25 137.132462 568415.75 145.100998 194004.28125 147.116608 1303745.25 149.132278 3411272.25 159.116791 282392.0 161.132065 1648071.875 163.147842 1857985.625 175.147827 2896471.0 177.163574 714487.5625 187.148254 162227.3125 189.163635 2029146.0 201.16275 226331.125 203.178955 1193085.0 215.179993 380314.71875 217.194412 195450.46875 229.195267 367701.28125 230.995956 135341.15625 259.24234 506188.78125 285.256927 2225016.75 346.31131 184919.65625 394.312866 56982984.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427459 PEPMASS=422.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO3S/c1-14(25-21(13-29)22(27)28)18-6-7-19-17-5-4-15-12-16(26)8-10-23(15,2)20(17)9-11-24(18,19)3/h14-15,17-21,25,29H,4-13H2,1-3H3,(H,27,28)/t14?,15?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=PFGRDVAPXKVMQP-IIANGFRRSA-N PUBMED=progesterone_b4.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427459 SCANS=962 61.010231 30790.068359 61.013569 9434.792969 66.69239 4735.476074 67.053886 6939.639648 75.026001 11687.158203 79.02095 6877.344727 79.054001 6443.850586 81.069061 62062.347656 81.074257 9042.736328 82.601997 4426.38916 83.085091 8014.419922 91.053787 5859.286133 92.55278 24986.845703 93.068901 31905.904297 95.084473 45826.410156 97.100327 11119.209961 102.047783 5408.140137 102.228561 5510.105957 104.051598 51904.917969 105.068703 41515.257812 107.084152 38757.621094 108.046913 14064.521484 109.099823 48721.988281 117.068748 13406.132812 119.084084 52560.824219 121.099518 63094.796875 122.025429 18910.902344 123.115143 29920.181641 131.085358 37468.121094 133.100998 89653.8125 135.11496 42445.914062 137.095245 6017.313477 137.13089 11785.645508 139.821762 5934.770508 143.083572 16449.054688 145.100952 61110.269531 147.116501 123429.757812 147.127304 5092.671387 149.094269 16472.287109 149.132202 51928.566406 157.099548 19652.027344 159.116577 116119.484375 160.202682 5120.207031 161.132248 65042.730469 163.147644 50184.027344 171.115036 20349.130859 173.132324 88179.578125 175.147797 38877.472656 177.162201 16078.775391 185.130829 23097.619141 187.147781 73566.140625 189.161987 16952.529297 191.178513 7621.473145 199.148056 34361.53125 200.154419 14243.609375 201.163101 43915.242188 202.16954 7674.851074 203.178528 14419.866211 213.163177 66751.328125 214.169846 7332.923828 215.178528 32864.894531 217.193726 9168.310547 227.178528 62065.917969 239.177917 9122.835938 241.19548 26163.431641 254.202393 12198.773438 255.208923 7225.67627 269.224945 6383.04541 272.211273 12856.972656 283.209717 9727.959961 283.241241 240356.734375 297.256531 97804.78125 301.250885 17988.007812 315.266968 6627.578125 326.282837 9070.912109 344.295135 28224.166016 358.309326 760819.6875 368.585419 6214.311035 404.298309 72324.1875 422.308411 1685265.875 585.041992 7573.114258 END IONS BEGIN IONS TITLE=CCMSLIB00017427460 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=BALLDHFITVTABU-SXQGFJEVSA-N PUBMED=progesterone_b4.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427460 SCANS=963 60.544571 4416.881348 67.054901 8750.527344 69.653267 4192.77832 72.044853 5477.605469 72.081284 16958.429688 81.070518 50553.207031 92.550873 39319.9375 93.070221 16937.621094 95.085709 21465.5 98.096718 5421.061035 100.075783 7800.938477 105.069946 19606.712891 107.085762 24032.941406 107.415077 4721.566895 109.101303 22422.849609 110.551964 5057.824219 114.083397 6582.203613 114.091461 170304.359375 117.069977 6580.751953 119.085571 35210.039062 121.101349 24731.373047 121.109337 5976.052246 123.115997 5654.524902 130.049484 6478.562988 131.085037 16591.416016 131.117737 196334.953125 133.100906 42049.941406 134.269638 5872.896973 135.116333 9691.557617 143.085312 6978.131836 145.100815 23273.244141 147.116608 48305.6875 149.131332 15748.849609 157.133224 57756.832031 159.116486 42411.628906 161.132431 35779.757812 163.147766 10901.15332 165.993759 5277.780762 171.114136 6040.945312 173.132446 39164.429688 175.147873 24220.542969 185.131699 6774.464355 187.147263 19736.570312 189.163361 10587.501953 199.147461 13940.114258 200.156342 8659.828125 201.16333 14031.195312 213.162842 17216.039062 215.179276 14746.648438 227.17952 29274.066406 232.035934 5178.143555 277.443176 6645.519531 283.241455 120319.875 301.250031 10466.104492 390.336121 26403.630859 413.296082 6159.494141 413.351562 174156.46875 415.72348 11230.251953 431.361176 716127.5625 431.419891 11070.919922 501.589294 5301.268555 521.616699 5633.783203 561.228333 5586.83252 648.890808 6000.287109 870.794617 6662.686035 END IONS BEGIN IONS TITLE=CCMSLIB00017427461 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=BALLDHFITVTABU-SXQGFJEVSA-N PUBMED=progesterone_b4.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427461 SCANS=964 60.26247 4971.520996 67.054817 7394.46582 69.07032 7156.336426 69.213188 5308.724121 72.04493 13830.875 72.081421 28427.537109 74.262489 4823.266113 79.054733 15110.554688 81.070503 38591.816406 82.21048 4465.564941 89.134354 4977.858398 91.054604 16446.878906 92.550232 38877.359375 93.070297 31969.980469 95.086037 36434.898438 105.070343 48096.367188 107.085632 33512.367188 109.101433 32362.751953 114.083214 10498.227539 114.091507 313149.65625 114.097832 4736.088379 114.099823 5991.92334 117.069908 13364.213867 119.085342 47988.648438 121.101067 33993.230469 123.116837 16068.71875 123.981117 5651.352051 131.085388 33786.761719 131.117813 278442.875 131.127945 9928.871094 133.101074 61450.113281 135.116623 15283.050781 143.085449 8132.627441 143.618698 5524.332031 144.093948 6752.154297 145.100998 45627.132812 147.116577 77845.515625 149.132706 26609.347656 157.101486 20619.572266 159.116699 80451.929688 161.132004 47234.5 163.147781 24163.294922 171.116501 15306.672852 171.604385 5335.865723 173.132034 64188.503906 175.147919 24252.494141 177.163971 5156.100586 185.131927 25846.123047 187.148407 39250.671875 189.163025 6369.677734 199.147781 25949.845703 200.156403 14770.742188 201.163635 21096.4375 203.17952 6244.740234 213.163391 37167.382812 215.179993 12859.503906 227.179031 32702.896484 241.193008 10592.117188 264.679291 5580.905273 283.241333 89323.664062 304.013184 5208.313965 428.069183 5395.318359 431.362152 1240782.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427462 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C27H46N2O2/c1-18(30)23-9-10-24-22-8-7-20-17-21(29-16-6-5-15-28-19(2)31)11-13-26(20,3)25(22)12-14-27(23,24)4/h20-25,29H,5-17H2,1-4H3,(H,28,31)/t20?,21?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=BALLDHFITVTABU-SXQGFJEVSA-N PUBMED=progesterone_b4.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427462 SCANS=965 65.31311 35775.921875 67.054893 68996.648438 69.099113 31803.431641 70.949432 37580.488281 72.045128 46436.386719 72.081367 149021.390625 72.436073 34761.410156 79.054787 154330.859375 81.065613 57088.441406 81.070442 1968440.25 83.000793 32238.464844 91.054741 57186.417969 92.552078 293912.6875 93.070328 293881.4375 93.190224 33232.882812 95.085693 312975.5 97.101784 37903.253906 105.069893 221673.15625 107.085823 292473.96875 109.101372 191746.0 114.091476 1320886.0 119.085762 184474.921875 121.101028 245484.171875 123.116417 69422.476562 131.085388 154138.96875 131.107513 46870.453125 131.117767 3020311.5 131.127823 93327.445312 133.100922 222943.9375 135.116364 284272.625 145.100861 246075.625 147.116714 294331.5625 149.13205 215915.90625 159.116714 263222.0625 161.132126 350446.84375 163.147675 68616.53125 164.414795 35979.035156 171.116547 38081.667969 173.131744 298652.84375 175.147446 263498.4375 176.631516 46141.332031 185.132004 50309.355469 187.147598 424337.28125 189.163376 300183.0 199.147934 61840.488281 201.163406 238556.515625 203.178513 62239.179688 213.163193 137462.890625 215.179367 186900.703125 217.194641 135539.09375 227.179031 162911.296875 257.225952 109633.632812 283.241333 3434074.5 283.273651 73276.742188 301.251556 289968.15625 431.362915 431645.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427463 PEPMASS=462.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=JUYOUKOVGKURKX-SVKIJMLZSA-N PUBMED=progesterone_b4.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427463 SCANS=966 67.576729 5003.916016 73.011177 16908.882812 80.094002 6013.5 81.070557 31883.533203 92.550079 23852.666016 93.070251 16929.439453 95.085693 27920.111328 97.073883 5970.225098 105.07016 16728.267578 107.085678 23724.630859 109.101418 19524.888672 112.062477 4447.364258 117.06987 5568.745605 119.085739 17867.898438 121.101357 35055.902344 123.116577 13799.674805 131.085449 17050.591797 133.101181 45383.269531 135.116425 18239.466797 145.03154 78578.453125 145.10144 10676.491211 147.11647 43782.164062 149.132507 35489.585938 159.116943 44007.871094 161.132523 36302.75 162.058029 43419.859375 163.147263 29388.763672 163.25824 5445.245605 164.091019 6180.585938 171.11586 6914.720703 173.132309 51720.960938 175.147751 21963.121094 177.162811 8451.228516 185.131699 11019.787109 187.147308 30621.041016 189.164413 12739.65918 199.146881 12434.663086 200.155075 5062.45459 201.163223 12059.129883 203.178879 11428.634766 204.905487 5029.091309 213.163681 21404.716797 215.177505 8376.674805 227.177109 24022.476562 283.241547 155664.71875 301.248901 10834.851562 329.263062 8766.786133 359.026093 7126.46875 461.830231 17019.607422 462.301361 155713.359375 462.407379 12082.110352 619.398193 8914.107422 620.391846 14043.614258 794.298462 6867.251465 928.473511 6301.937988 END IONS BEGIN IONS TITLE=CCMSLIB00017427464 PEPMASS=462.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=JUYOUKOVGKURKX-SVKIJMLZSA-N PUBMED=progesterone_b4.mzML:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427464 SCANS=967 67.054718 9395.69043 69.079491 10029.40918 73.010902 18062.523438 73.115402 5180.586426 74.009323 4665.737793 78.067207 4933.869629 79.054512 9980.732422 79.063828 28352.888672 80.32431 4531.100586 81.070427 54420.730469 91.05455 7626.539551 92.552193 29693.603516 93.070236 28553.228516 95.058311 23891.314453 95.085739 46599.933594 96.077469 8582.944336 96.089783 8679.813477 96.283852 5016.421875 97.074257 78972.390625 97.101196 10662.62207 98.105377 16198.018555 105.069817 34949.996094 107.085693 43214.363281 109.10144 37703.945312 117.070068 14613.18457 119.085327 39148.515625 121.093369 6301.73291 121.101143 54797.257812 123.116592 16376.505859 131.085251 39539.113281 133.101151 66888.015625 135.116318 38268.378906 137.132141 9190.524414 145.031525 124475.492188 145.101379 34146.117188 147.116653 77769.148438 149.095551 10608.745117 149.13208 50361.027344 151.111237 10499.749023 157.10112 6088.314453 159.116592 86475.648438 161.131943 46166.074219 162.057907 73417.671875 163.147659 38859.0625 164.091324 7207.026855 165.163483 8808.390625 171.11615 12336.768555 173.120438 5042.19043 173.132401 77946.617188 175.147751 35897.597656 177.161804 14683.527344 179.123566 5254.00293 185.131271 21688.404297 187.147629 41075.0625 189.162842 24575.154297 199.147232 16671.791016 200.155014 11311.37207 200.801727 5364.333008 201.163589 25372.800781 203.179276 34282.050781 213.162872 37898.34375 215.178879 16336.361328 217.193771 7083.94043 227.178589 49643.90625 255.208084 7399.722656 265.423035 5859.64502 283.208801 8265.519531 283.241302 290206.375 283.271881 5106.096191 285.256042 17804.087891 329.26355 84118.390625 330.267059 6616.686523 361.143951 5976.70459 361.296265 12012.027344 363.309265 6852.058594 381.324036 6391.944824 407.320312 12580.59082 461.833435 43850.308594 462.300262 212044.140625 466.350494 8111.147461 615.202698 6581.290039 619.395203 10153.296875 620.386658 22853.234375 934.192932 6518.229004 END IONS BEGIN IONS TITLE=CCMSLIB00017427465 PEPMASS=462.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-19-10-12-26(3)18(15-19)6-7-20-22-9-8-21(17(2)29)27(22,4)13-11-23(20)26/h5,18-24,28H,1,6-16H2,2-4H3,(H,30,31)/t18?,19?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=JUYOUKOVGKURKX-SVKIJMLZSA-N PUBMED=progesterone_b4.mzML:scan:2308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427465 SCANS=968 67.054863 18904.429688 73.011353 135671.453125 79.054787 13234.03125 79.671333 4495.362793 81.070427 78217.28125 81.389069 5558.766602 83.085968 10111.416992 85.065117 20203.371094 90.30719 5635.29248 92.548927 15333.811523 92.554977 11499.512695 93.070427 44467.453125 95.085876 92812.335938 97.10157 5534.721191 105.070084 39048.472656 105.873138 5357.34082 107.085693 75164.117188 109.101311 65037.503906 111.080811 6304.10791 114.091003 7892.174805 117.069878 7457.58252 119.085602 44444.796875 121.101196 62049.261719 123.116577 26022.714844 128.630997 5528.302246 131.085373 29859.972656 133.100922 56194.84375 135.116638 97056.890625 137.095642 19478.554688 145.031586 657830.5 145.1008 56287.425781 147.116608 89535.03125 149.132126 80037.296875 151.111847 11921.322266 157.100555 10487.181641 159.116501 82975.328125 161.132172 76992.890625 162.058014 165809.03125 162.071899 6501.193359 163.147797 78101.3125 165.127411 11862.116211 171.11618 9396.948242 173.132233 102348.140625 175.147705 62710.527344 177.126633 6928.813965 177.164246 18582.861328 179.142822 8431.814453 183.985413 6192.617188 185.132492 15601.990234 187.147659 67384.226562 189.1633 20238.220703 191.142929 15821.092773 199.147568 17372.712891 200.157623 6377.595215 201.163376 94877.507812 205.158691 11333.582031 207.762054 6692.483398 213.163361 29558.035156 215.178925 18602.009766 217.194656 14307.457031 219.173111 11963.426758 227.178604 60403.941406 241.195236 13439.648438 243.20993 10987.632812 255.210678 11764.182617 257.225372 24391.791016 283.20929 7802.525879 283.241425 300350.34375 301.251892 66520.914062 318.279144 23794.714844 322.782471 5527.273438 420.257019 8927.001953 444.303436 12373.123047 461.839539 8882.175781 462.302673 1073435.875 462.40155 129347.960938 610.187988 6811.379883 620.400879 8789.208984 742.60022 6394.381836 END IONS BEGIN IONS TITLE=CCMSLIB00017427466 PEPMASS=392.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25H,5-15H2,1-4H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=JXYMIWWIHQLHAY-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427466 SCANS=969 55.054932 63909.886719 57.070759 33012.265625 58.065788 129103.125 67.054909 150173.984375 69.070549 160634.59375 75.026962 2226788.25 76.076286 282898.8125 79.054741 169000.59375 81.070511 682203.375 83.086128 153101.546875 88.018097 28474.722656 91.054733 145046.09375 92.053322 329339.5625 92.552521 131070.632812 93.070328 504749.5625 95.085953 818370.5625 97.101822 171742.453125 98.085747 32498.003906 98.230583 32403.580078 105.070137 530844.75 107.0858 1015969.25 107.091599 21846.21875 107.093132 37496.460938 109.101349 785492.3125 111.117332 43735.59375 117.069931 129388.390625 119.085632 692796.875 121.101189 821368.8125 123.116852 369607.75 129.069672 40557.277344 131.085266 396234.78125 133.101089 974543.5 135.116653 852136.5 137.096115 39141.671875 137.13237 179648.953125 143.085556 109523.5625 145.101028 535778.875 147.116653 1201846.625 147.128464 51885.660156 149.095551 107102.0625 149.132294 720156.9375 151.111404 109740.703125 151.1474 72706.375 157.100647 203653.703125 159.116547 1103685.875 161.132217 969457.75 163.147797 471538.59375 165.163956 40906.8125 171.116501 145642.046875 173.132248 893729.8125 175.14801 472345.40625 177.163498 211470.171875 181.798462 33866.332031 185.132339 325528.28125 186.140045 46892.417969 187.147797 533147.4375 189.162994 311207.5625 191.179306 155941.390625 199.147995 302713.75 200.155365 218832.125 201.163239 400519.125 203.179184 327374.375 205.194656 129571.632812 213.163269 406910.8125 214.170486 52000.925781 215.178772 326167.3125 217.194885 96400.492188 227.178909 797129.875 229.195084 72952.382812 241.196716 63566.3125 243.2099 42910.960938 255.210938 55205.0 257.226074 77421.84375 259.116211 29452.53125 283.208954 64083.363281 283.241455 2446646.5 299.272095 94899.101562 301.251129 116415.09375 392.24411 140022.0625 392.29718 7280840.0 392.351135 19320498.0 392.455994 138987.4375 429.833771 40642.890625 484.080109 41192.417969 675.150513 37781.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427467 PEPMASS=392.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NOS/c1-16(25-13-14-27-4)20-7-8-21-19-6-5-17-15-18(26)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25H,5-15H2,1-4H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=JXYMIWWIHQLHAY-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427467 SCANS=970 57.925091 16685.708984 61.163189 20784.271484 67.054916 49962.183594 69.062111 19402.203125 75.026947 2203647.0 75.030441 28942.503906 75.033203 32948.464844 76.076111 25786.927734 79.054909 53970.113281 81.065514 26008.099609 81.07045 1280344.75 81.073967 30821.0 83.086166 46626.648438 84.802818 23448.408203 85.064972 26448.972656 91.054573 37667.332031 92.053421 157989.84375 92.553177 126425.882812 93.070389 189725.78125 95.085869 241544.640625 97.101334 51675.363281 105.070084 137017.078125 107.085831 166018.078125 109.101334 196718.21875 119.085854 128759.734375 121.10099 220343.71875 123.116898 92570.53125 131.085739 94551.96875 133.100952 191881.875 135.116623 262554.5625 145.100708 169254.09375 147.116608 252586.0 149.132278 216655.953125 155.084961 23610.337891 157.100815 27261.595703 159.116348 198758.984375 161.13237 231687.46875 163.148087 120701.8125 164.551132 26937.050781 173.132721 221519.59375 175.147614 237039.78125 177.163635 53348.710938 187.147766 332874.84375 189.163208 209763.25 191.143875 52177.011719 191.177948 31203.296875 199.149002 56726.636719 201.163223 230775.125 203.180176 77645.398438 213.163788 86635.125 215.179504 100896.367188 217.195068 82781.523438 227.177887 140394.96875 238.240891 22326.691406 240.001755 22092.576172 241.194977 64289.46875 255.210861 32837.375 257.226501 69798.414062 283.215179 38732.214844 283.241333 2729222.75 285.258789 27997.066406 301.251343 368288.6875 344.292755 28459.859375 392.298248 4353940.0 392.351166 778663.875 394.769135 25162.591797 444.656738 25228.869141 END IONS BEGIN IONS TITLE=CCMSLIB00017427468 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=LJZMHAXYRRUXHW-SEKQVPFSSA-N PUBMED=progesterone_b4.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427468 SCANS=971 67.054893 4643.010254 70.065536 5918.561035 74.243607 3751.181396 81.070473 32796.640625 83.08577 8069.993164 83.096779 5073.243164 84.076981 5687.506836 84.081322 71709.085938 85.201637 4479.276855 92.550797 29217.298828 93.070084 14342.067383 95.086014 41266.332031 105.070061 7230.246094 107.085327 27324.375 109.10173 31563.267578 119.085701 13988.086914 121.101212 42078.4375 123.116493 20582.009766 130.086121 145786.671875 131.117828 10541.145508 133.100708 14779.586914 135.116531 44497.878906 137.13179 10626.541992 147.116333 21328.759766 149.132416 70659.09375 150.347366 5193.777344 161.131958 30276.705078 163.148026 34992.632812 175.14769 56748.761719 175.871918 4936.712402 177.163193 12362.904297 187.145691 5755.780762 189.16394 40802.542969 203.179459 24959.892578 215.179001 6457.888184 229.195099 5488.746582 259.242096 8195.142578 285.25705 80269.203125 379.495148 6218.431641 432.284546 11437.976562 432.345428 443790.5625 463.148376 5229.910645 552.229797 5207.378418 END IONS BEGIN IONS TITLE=CCMSLIB00017427469 PEPMASS=432.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cycloleucine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1(C(=O)O)CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO3/c1-17(28-27(24(30)31)12-4-5-13-27)21-8-9-22-20-7-6-18-16-19(29)10-14-25(18,2)23(20)11-15-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=LJZMHAXYRRUXHW-SEKQVPFSSA-N PUBMED=progesterone_b4.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427469 SCANS=972 53.453869 3849.927002 55.665791 4225.946289 67.054901 11763.149414 81.070351 38364.585938 81.31292 4831.053223 83.085953 9814.147461 83.755478 4870.962891 84.081329 95501.648438 92.548576 13677.927734 92.554604 13845.243164 93.070267 22146.939453 95.08596 49068.277344 97.101669 5761.892578 105.07019 8364.759766 107.085983 32201.089844 109.10125 32355.103516 119.085808 10463.292969 121.101181 37398.921875 123.116524 16415.392578 124.390182 4910.424805 130.078308 4417.765137 130.08609 151844.390625 133.100937 18693.533203 134.07222 5352.999512 135.116547 46910.957031 137.131775 14879.958008 142.572662 4531.131836 144.553635 4887.374023 146.123657 5718.856445 147.116562 22041.595703 149.132248 65732.085938 150.369812 5394.42334 159.734375 4924.160156 161.132614 31717.058594 163.14772 35715.027344 175.147781 49835.058594 177.16301 11554.569336 189.163498 41337.703125 201.163635 7752.054199 203.179108 32665.382812 215.179077 10050.819336 229.194427 11478.783203 259.241699 14286.790039 285.256561 68476.515625 386.341522 6514.148926 432.284302 8954.479492 432.345917 385057.09375 451.237976 5873.467773 END IONS BEGIN IONS TITLE=CCMSLIB00017427470 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=WGFSMUHOVMDTIK-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427470 SCANS=973 58.06588 12691.641602 62.647171 5013.865234 64.787354 3974.526367 67.054741 7314.567383 76.076302 88552.382812 79.054466 8593.896484 81.070351 39299.40625 83.086029 5997.495117 92.549522 20846.234375 93.070312 27879.277344 93.075089 5440.333496 95.085823 35941.332031 104.886292 4419.102051 105.070099 32274.894531 107.08577 48048.355469 109.101227 33363.332031 112.238274 4926.67627 117.069763 7017.969727 119.085419 39727.449219 121.101303 44440.621094 123.116699 11102.071289 124.990028 5005.463379 129.069611 5152.214355 131.08519 31981.773438 133.101151 77296.460938 135.116669 35210.546875 143.085327 10445.450195 144.09256 5189.428223 145.1008 47493.078125 147.116409 78715.054688 149.096283 7555.841797 149.132309 41397.726562 157.100845 21959.201172 159.116531 106007.742188 161.13205 51092.546875 163.147766 33526.816406 171.116562 14719.509766 173.132278 81298.257812 175.147766 36724.71875 177.163605 11445.966797 185.132141 21415.896484 187.148087 50599.8125 189.163406 12115.9375 199.14801 24388.378906 200.155457 20543.820312 201.163269 25517.265625 203.179108 18477.052734 213.16333 54920.726562 214.17009 6005.22998 215.179367 36362.863281 227.178757 81371.757812 243.210129 5463.532227 283.241333 226858.21875 301.25116 12351.298828 376.319977 1254353.0 415.235535 5616.874512 553.431885 6184.333008 719.206909 6542.814941 END IONS BEGIN IONS TITLE=CCMSLIB00017427471 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=WGFSMUHOVMDTIK-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427471 SCANS=974 58.06583 39996.4375 67.054749 34879.425781 69.070442 19611.548828 72.690376 13102.822266 76.076347 268643.96875 79.054718 69626.359375 81.065529 36294.9375 81.070442 1021024.9375 81.07457 18252.005859 83.085938 19096.46875 85.952217 13766.506836 90.508377 15712.330078 91.05468 64453.398438 92.548866 54853.855469 92.555138 39846.875 93.070374 145409.390625 95.085983 173065.6875 97.10128 19723.78125 105.070122 168371.09375 107.085808 202562.71875 109.101433 143689.21875 117.069862 49030.820312 119.085693 154527.921875 121.101311 166927.875 123.116798 68686.695312 128.322662 16254.885742 131.085892 102029.960938 133.100967 205571.90625 135.11644 110006.882812 137.132584 19290.720703 143.085632 35515.78125 145.101044 143700.0625 147.116592 250767.4375 149.131851 136719.1875 157.100479 42551.097656 159.116592 247053.15625 161.132187 253111.265625 163.147232 88416.84375 171.116364 33663.480469 173.13208 253463.65625 175.14769 208321.265625 177.163116 23488.294922 185.13176 54974.804688 187.147873 215639.78125 189.163635 114599.601562 199.147568 87899.726562 200.155365 33556.902344 201.163589 150899.1875 201.503922 16783.220703 203.179047 46235.628906 213.163727 109365.40625 215.179138 119655.695312 217.19458 50978.828125 227.178696 110629.265625 241.193161 26277.445312 241.648575 16446.373047 257.225616 73845.296875 283.241364 1740874.75 283.273834 37065.503906 301.251953 268324.25 376.320129 1868946.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427472 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=WGFSMUHOVMDTIK-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427472 SCANS=975 52.486401 7141.764648 58.065731 29679.667969 63.803871 8664.40918 67.054893 21377.824219 67.44503 9091.075195 72.580971 8823.219727 76.072128 10216.547852 76.076347 201094.53125 79.05481 21096.271484 81.065514 11290.56543 81.070427 416701.3125 83.086014 12976.992188 84.287956 8616.993164 91.054626 11933.869141 92.554337 28135.632812 93.070251 50134.304688 95.085854 96925.992188 105.070129 68653.8125 107.085838 98319.742188 109.101402 74562.085938 116.190826 8598.882812 119.08577 47643.269531 121.101257 94321.25 123.116524 34290.90625 131.085495 20554.757812 133.100891 66536.4375 135.11673 103847.476562 137.132767 12011.03418 143.085968 8141.911133 145.100906 50982.511719 147.116394 104402.242188 149.132416 94176.046875 157.100952 10706.626953 159.116409 90022.3125 161.132217 103552.257812 163.147705 75425.414062 171.116409 11970.675781 173.132355 105578.773438 175.147995 100300.421875 177.163696 12731.046875 185.132355 14417.838867 187.147949 115535.359375 189.163208 57575.355469 190.752136 9909.755859 191.142731 21643.863281 199.147919 18927.90625 201.163315 106606.789062 203.179001 15387.22168 213.163162 31415.089844 215.179199 38516.171875 217.195801 19003.890625 227.178406 58411.179688 241.195251 18204.587891 243.210068 10046.999023 246.079315 9952.331055 246.105911 9651.344727 257.225281 29415.630859 277.954529 10238.27832 283.241394 934026.25 283.274384 17478.322266 301.25235 127275.585938 376.320099 2168606.5 715.885742 12517.548828 719.237305 15812.383789 759.426147 9679.445312 END IONS BEGIN IONS TITLE=CCMSLIB00017427473 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(27)20-7-8-21-19-6-5-17-15-18(25-13-4-14-26)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25-26H,4-15H2,1-3H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=WGFSMUHOVMDTIK-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:3876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427473 SCANS=976 55.734779 3977.189697 55.915581 3395.4646 81.07032 12134.679688 84.326828 4641.634277 92.550194 16505.634766 95.086067 7575.048828 101.846367 4750.429199 109.101051 4916.90332 121.101341 8245.238281 123.116661 5336.339355 135.116562 9850.632812 149.132278 15940.155273 161.131424 7855.613281 163.147797 5529.731934 175.148041 13790.461914 177.163055 4840.22998 189.163712 20145.765625 203.17865 7825.963379 283.243652 4449.722656 284.224365 4671.679199 285.257172 66603.625 314.894928 4424.940918 END IONS BEGIN IONS TITLE=CCMSLIB00017427474 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=LYSRBYFQPXKVNT-DEMKVUQYSA-N PUBMED=progesterone_b4.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427474 SCANS=977 81.070549 28291.984375 88.021767 21896.990234 92.548851 12500.890625 92.554863 7654.900879 93.070061 17161.134766 95.085732 32955.964844 105.070023 7074.511719 107.085564 20566.765625 109.101288 24778.769531 119.085587 10796.255859 120.047577 10962.717773 121.101151 31177.900391 123.116402 20573.410156 124.730339 4582.896973 133.100403 14429.37207 133.109924 4960.659668 134.017639 7639.300293 134.02681 79233.03125 135.116684 34908.421875 136.042236 10669.255859 137.131027 5162.764648 147.116013 14312.957031 149.132248 51471.121094 150.135315 5913.943848 159.116684 7193.967285 161.132172 26674.433594 161.143692 5324.818848 163.147614 34797.492188 166.475479 4649.613281 173.131638 5612.004395 175.148041 33731.742188 177.163116 11530.798828 189.163315 41885.597656 193.139877 5307.08252 201.162292 10687.62793 203.179443 30665.40625 220.855042 5530.545898 229.193802 11378.936523 259.240601 12328.760742 271.497009 5488.811523 283.241364 15124.786133 285.256409 66081.382812 340.298431 9775.018555 372.324249 13476.671875 395.314972 19241.976562 404.298737 51045.113281 436.285034 308432.1875 503.696472 5490.287109 END IONS BEGIN IONS TITLE=CCMSLIB00017427475 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=LYSRBYFQPXKVNT-DEMKVUQYSA-N PUBMED=progesterone_b4.mzML:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427475 SCANS=978 61.011299 14750.652344 63.21109 5064.29834 63.514332 4605.450195 67.054962 7422.396484 69.070602 4967.098145 75.026848 19423.626953 79.021423 5059.976562 79.054817 10316.90625 81.066063 7574.062988 81.070473 88692.578125 83.086067 10051.254883 85.706413 4629.567383 88.02211 34858.339844 91.054626 7948.445312 92.553841 17845.232422 93.070442 31044.556641 95.085899 48955.050781 97.101677 8027.763672 104.053223 17404.371094 105.069931 20557.074219 107.085701 35780.914062 109.101212 32266.179688 117.070343 7210.499023 119.085693 22621.394531 121.10128 38030.195312 123.116821 23584.675781 133.10112 34081.035156 134.026871 119127.96875 135.116669 55906.246094 136.042435 11622.176758 143.085342 8226.681641 145.101074 23880.761719 147.116653 61925.429688 149.132339 73187.007812 157.101166 7487.608887 159.11673 40415.628906 161.132217 47102.976562 163.148041 38957.914062 173.132278 18637.658203 175.147736 69073.6875 177.163681 21691.316406 187.147583 25169.970703 189.163391 52909.742188 199.14827 9129.060547 201.163574 20969.789062 203.179703 36957.507812 213.163025 24311.833984 215.179367 25828.462891 227.179108 11790.870117 229.194611 13138.454102 250.823273 6728.926758 253.194641 6444.367676 255.00647 5715.072754 259.241913 17946.220703 269.226532 9195.946289 283.241272 114461.085938 283.27063 10331.859375 285.25708 85519.585938 297.257599 39422.816406 301.252441 8677.512695 372.325439 315270.46875 395.316071 19133.464844 418.31366 24702.714844 436.276611 109921.664062 436.331696 533066.0 717.880371 8134.52832 721.423645 6496.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017427476 PEPMASS=436.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=LYSRBYFQPXKVNT-DEMKVUQYSA-N PUBMED=progesterone_b4.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427476 SCANS=979 75.026863 27002.974609 76.710228 4503.49707 81.070534 30305.349609 83.085983 6010.125488 88.022278 7973.906738 92.552116 32054.146484 93.070312 12709.293945 95.085861 31530.142578 97.046417 5243.669434 103.026138 5057.030762 105.070251 56206.328125 107.085632 23485.298828 107.884453 5125.305664 109.101219 27157.894531 119.085632 17454.527344 121.101013 25862.638672 122.096191 11227.459961 123.116707 17181.689453 131.08519 11504.119141 133.101349 34758.566406 134.026749 17826.908203 134.923309 5870.498047 135.116501 24493.404297 145.101074 20002.464844 147.116348 37783.304688 149.13237 41816.589844 157.101059 9972.566406 159.116272 34883.328125 161.131958 17777.591797 163.147949 14665.044922 171.117447 6740.645996 173.131912 17625.167969 175.148148 27038.25 177.163345 10001.863281 185.132401 10290.53125 187.147583 17151.070312 189.163544 26591.5 199.148254 6951.648926 201.163177 7300.39209 203.17923 14995.234375 213.163208 12397.59082 215.178085 12229.068359 227.178894 15345.574219 283.241272 63696.019531 285.256866 37571.921875 297.258118 6777.067383 315.267517 7689.33252 369.257843 6089.279785 395.318237 11765.587891 418.313599 37506.59375 436.287018 160247.765625 436.356049 401867.125 436.412079 4665.437988 636.951294 6240.392578 672.273438 6430.605957 END IONS BEGIN IONS TITLE=CCMSLIB00017427477 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-16,18-22,26,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=LYSRBYFQPXKVNT-DEMKVUQYSA-N PUBMED=progesterone_b4.mzML:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427477 SCANS=980 71.691643 3955.297119 75.026756 7030.455078 76.888382 4460.137695 81.070427 10145.586914 88.022011 12237.948242 92.551689 21428.251953 93.070618 6035.11084 95.086014 12580.111328 105.07016 12928.708008 107.085564 7744.189453 109.101486 9099.199219 119.085861 5022.109863 121.101242 9998.47168 123.116966 7408.790527 133.100891 7312.215332 134.026917 39345.230469 135.116592 14716.891602 147.11647 8829.449219 149.132416 12180.561523 161.1315 12657.113281 172.120773 5279.541504 175.147461 10324.634766 179.760941 5659.280273 189.162811 7757.021973 203.178604 11325.245117 219.64241 4882.638672 270.620514 5658.712402 283.242554 7919.829102 285.257568 20240.710938 351.633667 6083.446777 355.02002 5102.03418 436.286743 92177.179688 436.356049 86565.921875 633.641602 5158.033691 637.13739 6051.470215 718.032532 6609.203125 746.012024 5556.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017427478 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GWCFTNSHALMJSN-XYYPVJIPSA-N PUBMED=progesterone_b4.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427478 SCANS=981 53.632938 4029.483154 54.991199 4985.363281 64.300484 4576.40625 65.560303 4766.68457 66.447678 5101.15625 67.054901 8039.839844 69.070633 7683.54248 69.198677 4959.984863 72.081459 505011.40625 72.085632 13270.942383 79.054718 12708.087891 81.066147 6936.08252 81.070473 104326.023438 83.085876 5932.26123 89.107742 29189.15625 90.836739 4442.597168 91.05452 17723.191406 91.067863 5137.506836 92.548203 14110.029297 92.554779 20196.8125 93.070282 33295.316406 95.086029 35512.277344 105.070183 43068.324219 107.08577 50343.230469 109.101418 32924.203125 117.069839 11774.979492 119.085564 40726.773438 121.101303 49258.019531 123.116493 21701.431641 129.07019 5782.793457 131.08548 31142.513672 133.100937 69128.117188 135.116653 34105.132812 137.095596 6549.291016 143.085114 14128.053711 145.100616 44867.285156 147.116562 84138.304688 149.132477 44448.253906 151.11174 12488.875977 157.10083 15724.192383 159.116501 94281.46875 161.132263 49136.832031 163.147827 24478.869141 170.776031 4890.218262 171.116501 9142.834961 173.132034 74392.664062 175.147568 37155.234375 177.162994 6833.157227 185.132156 17553.220703 187.147766 49051.320312 189.163818 14902.351562 199.147354 21534.451172 200.109589 4776.952637 200.155869 14198.042969 201.163071 27282.267578 203.179199 20010.603516 213.163315 43276.242188 215.179214 18237.640625 227.178909 41706.582031 283.241272 230378.390625 301.251373 33134.628906 318.27951 27169.371094 372.324951 126998.023438 389.351562 1270694.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427479 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GWCFTNSHALMJSN-XYYPVJIPSA-N PUBMED=progesterone_b4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427479 SCANS=982 58.065739 12406.553711 58.06839 4674.500977 60.151871 3789.427246 72.081467 32276.929688 75.092194 4410.20752 81.070396 12800.311523 92.552917 17221.910156 93.070152 7267.803223 95.085869 7613.337891 109.101707 5156.00293 119.085503 5872.670898 121.101097 7137.239746 133.101242 9393.837891 145.131271 5291.645508 147.11676 12218.524414 159.116943 9812.786133 161.132187 9477.987305 163.148163 5605.089355 165.752213 4798.291504 171.706314 4521.332031 173.132965 5995.502441 187.147812 4636.742676 213.162445 9507.244141 222.991989 5113.359375 227.179031 5973.855957 283.241272 21972.529297 372.324921 117158.703125 389.351837 585518.5625 389.404388 10887.382812 END IONS BEGIN IONS TITLE=CCMSLIB00017427480 PEPMASS=389.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H44N2O/c1-17(28)21-8-9-22-20-7-6-18-16-19(27-15-5-4-14-26)10-12-24(18,2)23(20)11-13-25(21,22)3/h18-23,27H,4-16,26H2,1-3H3/t18?,19?,20-,21+,22-,23-,24-,25+/m0/s1 INCHIAUX=GWCFTNSHALMJSN-XYYPVJIPSA-N PUBMED=progesterone_b4.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427480 SCANS=983 72.08149 221366.09375 81.070473 127427.828125 87.091858 10863.886719 89.107872 38893.277344 92.547729 11744.021484 92.554008 26729.589844 93.070267 14927.009766 95.085716 21824.212891 97.101463 5551.562012 105.070084 19840.613281 107.086067 27195.21875 109.101372 19870.005859 119.085579 20437.394531 121.101196 24974.714844 123.116676 10885.112305 131.085327 10268.555664 133.100952 19563.769531 135.11673 21357.857422 145.100784 16092.753906 147.116714 38749.445312 149.131927 26800.730469 151.111313 5811.584961 154.271149 5287.765625 159.116669 21459.5 161.132553 27334.441406 163.148163 14985.619141 173.132385 27797.710938 175.147705 27187.884766 187.148041 41882.214844 189.163635 18639.068359 201.162598 26107.814453 203.179031 6390.388184 213.162735 10787.141602 215.178772 13241.385742 217.195129 6183.53125 227.178925 20452.357422 241.196075 6114.425781 283.209106 8618.226562 283.241516 348353.09375 283.273376 10671.06543 301.252655 51385.90625 318.279633 9171.709961 372.325195 135702.84375 389.351868 940267.0625 531.743652 6091.907715 651.003784 6364.460449 END IONS BEGIN IONS TITLE=CCMSLIB00017427481 PEPMASS=480.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H45NO6/c1-15(31)19-6-7-20-18-5-4-16-12-17(28-22(13-29)24(33)25(34)23(32)14-30)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,16-25,28,30,32-34H,4-12,14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1 INCHIAUX=NCBOXPWBPNOHFE-CFWDKEMQSA-N PUBMED=progesterone_b4.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427481 SCANS=984 50.87767 4433.256836 51.08556 3838.677734 51.368599 4342.834473 52.09721 4504.46582 53.369942 5446.279297 60.044899 6326.431152 76.362846 4637.230469 77.72374 4323.984863 77.85041 5913.641602 81.070343 10400.414062 84.921089 4340.381348 92.548981 19513.679688 92.555267 10420.563477 93.070419 5553.629395 93.853882 5423.549805 94.343399 4439.066895 95.085876 11352.429688 105.070122 14608.542969 107.085701 10049.174805 119.085564 14823.249023 121.101112 15665.892578 131.085388 12131.807617 133.100998 20569.695312 135.116547 6408.44043 139.061508 6296.543945 144.065292 7159.321289 145.101089 10818.660156 147.116943 14495.823242 149.132324 9276.605469 155.560013 5237.717773 159.116486 22852.251953 160.246902 5140.395996 161.132935 9979.728516 162.075714 39785.773438 167.575363 5834.648926 173.132446 15547.651367 185.131378 5518.361328 187.148468 11877.540039 201.164215 7388.103027 209.712433 5865.117188 213.163406 13222.09375 227.17865 16440.587891 283.241241 38067.761719 386.161469 5610.446777 410.320343 5716.049805 462.320221 71393.546875 480.3302 93285.226562 480.392548 8108.804688 END IONS BEGIN IONS TITLE=CCMSLIB00017427482 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(C)(C)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-15(27)19-8-9-20-18-7-6-16-14-17(26-23(2,3)22(28)29)10-12-24(16,4)21(18)11-13-25(19,20)5/h16-21,26H,6-14H2,1-5H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,24-,25+/m0/s1 INCHIAUX=LHMAOTGLCCYXLP-HXCCRYRLSA-N PUBMED=progesterone_b4.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427482 SCANS=985 57.075779 3885.310303 58.120548 4311.413574 62.542782 3891.155273 67.055038 10039.676758 72.081512 67804.554688 72.869614 5058.658203 73.084869 9986.893555 76.076286 14311.698242 78.928688 4770.904297 79.054947 9226.241211 81.070442 14752.87793 83.086143 5903.271484 88.076279 10676.105469 91.054573 5997.494141 92.553093 17395.494141 93.070343 17781.767578 95.085793 22126.681641 105.070183 29332.136719 107.085648 29411.369141 109.101463 13796.670898 117.069923 8884.017578 119.085838 22281.552734 121.101349 21634.144531 123.080017 5930.378906 128.239365 5056.187012 129.070572 9093.375 131.085342 28800.046875 133.101303 50118.46875 135.117111 17233.740234 141.06871 5299.746582 143.085617 25799.351562 145.101303 27405.625 147.116608 70702.992188 148.120667 5538.225586 149.132553 13074.470703 151.111267 8228.135742 154.123352 7789.522949 157.101135 22736.082031 159.116577 50777.941406 161.131973 25194.5 169.101624 7603.27002 171.11647 14499.349609 173.131958 37904.183594 175.147888 13805.318359 181.102219 5575.54834 183.116379 13393.287109 185.132416 35514.050781 187.148376 16140.804688 196.121124 4964.4375 197.132721 11841.762695 199.147964 18079.013672 201.127792 10560.772461 201.162872 5865.344238 203.1436 9384.65332 209.132935 6970.072266 211.147736 10690.919922 213.164719 16209.135742 223.146347 6365.588867 225.164154 12776.175781 227.178741 8199.683594 229.158386 6579.643555 237.164322 11946.611328 251.181381 5675.684082 253.172592 5607.705566 253.194397 31167.099609 265.194641 13578.609375 281.226044 10057.995117 283.240631 8007.347656 284.24649 22026.625 293.224976 40248.210938 311.236664 80982.007812 329.247681 11990.679688 381.63446 5817.513184 386.305878 18018.691406 387.344238 39027.394531 404.269867 16306.768555 404.316315 1091385.5 404.370758 217986.25 517.815063 5946.313477 833.712646 8035.68457 834.062805 5910.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017427483 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=PDKSIUPCVXTBPI-TTWJPJFLSA-N PUBMED=progesterone_b4.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427483 SCANS=986 60.544571 4416.881348 67.054901 8750.527344 69.653267 4192.77832 72.044853 5477.605469 72.081284 16958.429688 81.070518 50553.207031 92.550873 39319.9375 93.070221 16937.621094 95.085709 21465.5 98.096718 5421.061035 100.075783 7800.938477 105.069946 19606.712891 107.085762 24032.941406 107.415077 4721.566895 109.101303 22422.849609 110.551964 5057.824219 114.083397 6582.203613 114.091461 170304.359375 117.069977 6580.751953 119.085571 35210.039062 121.101349 24731.373047 121.109337 5976.052246 123.115997 5654.524902 130.049484 6478.562988 131.085037 16591.416016 131.117737 196334.953125 133.100906 42049.941406 134.269638 5872.896973 135.116333 9691.557617 143.085312 6978.131836 145.100815 23273.244141 147.116608 48305.6875 149.131332 15748.849609 157.133224 57756.832031 159.116486 42411.628906 161.132431 35779.757812 163.147766 10901.15332 165.993759 5277.780762 171.114136 6040.945312 173.132446 39164.429688 175.147873 24220.542969 185.131699 6774.464355 187.147263 19736.570312 189.163361 10587.501953 199.147461 13940.114258 200.156342 8659.828125 201.16333 14031.195312 213.162842 17216.039062 215.179276 14746.648438 227.17952 29274.066406 232.035934 5178.143555 277.443176 6645.519531 283.241455 120319.875 301.250031 10466.104492 390.336121 26403.630859 413.296082 6159.494141 413.351562 174156.46875 415.72348 11230.251953 431.361176 716127.5625 431.419891 11070.919922 501.589294 5301.268555 521.616699 5633.783203 561.228333 5586.83252 648.890808 6000.287109 870.794617 6662.686035 END IONS BEGIN IONS TITLE=CCMSLIB00017427484 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=PDKSIUPCVXTBPI-TTWJPJFLSA-N PUBMED=progesterone_b4.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427484 SCANS=987 60.26247 4971.520996 67.054817 7394.46582 69.07032 7156.336426 69.213188 5308.724121 72.04493 13830.875 72.081421 28427.537109 74.262489 4823.266113 79.054733 15110.554688 81.070503 38591.816406 82.21048 4465.564941 89.134354 4977.858398 91.054604 16446.878906 92.550232 38877.359375 93.070297 31969.980469 95.086037 36434.898438 105.070343 48096.367188 107.085632 33512.367188 109.101433 32362.751953 114.083214 10498.227539 114.091507 313149.65625 114.097832 4736.088379 114.099823 5991.92334 117.069908 13364.213867 119.085342 47988.648438 121.101067 33993.230469 123.116837 16068.71875 123.981117 5651.352051 131.085388 33786.761719 131.117813 278442.875 131.127945 9928.871094 133.101074 61450.113281 135.116623 15283.050781 143.085449 8132.627441 143.618698 5524.332031 144.093948 6752.154297 145.100998 45627.132812 147.116577 77845.515625 149.132706 26609.347656 157.101486 20619.572266 159.116699 80451.929688 161.132004 47234.5 163.147781 24163.294922 171.116501 15306.672852 171.604385 5335.865723 173.132034 64188.503906 175.147919 24252.494141 177.163971 5156.100586 185.131927 25846.123047 187.148407 39250.671875 189.163025 6369.677734 199.147781 25949.845703 200.156403 14770.742188 201.163635 21096.4375 203.17952 6244.740234 213.163391 37167.382812 215.179993 12859.503906 227.179031 32702.896484 241.193008 10592.117188 264.679291 5580.905273 283.241333 89323.664062 304.013184 5208.313965 428.069183 5395.318359 431.362152 1240782.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427485 PEPMASS=431.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20,22-25,28H,5-17H2,1-4H3,(H,29,30)/t18?,20?,22-,23+,24-,25-,26-,27+/m0/s1 INCHIAUX=PDKSIUPCVXTBPI-TTWJPJFLSA-N PUBMED=progesterone_b4.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427485 SCANS=988 65.31311 35775.921875 67.054893 68996.648438 69.099113 31803.431641 70.949432 37580.488281 72.045128 46436.386719 72.081367 149021.390625 72.436073 34761.410156 79.054787 154330.859375 81.065613 57088.441406 81.070442 1968440.25 83.000793 32238.464844 91.054741 57186.417969 92.552078 293912.6875 93.070328 293881.4375 93.190224 33232.882812 95.085693 312975.5 97.101784 37903.253906 105.069893 221673.15625 107.085823 292473.96875 109.101372 191746.0 114.091476 1320886.0 119.085762 184474.921875 121.101028 245484.171875 123.116417 69422.476562 131.085388 154138.96875 131.107513 46870.453125 131.117767 3020311.5 131.127823 93327.445312 133.100922 222943.9375 135.116364 284272.625 145.100861 246075.625 147.116714 294331.5625 149.13205 215915.90625 159.116714 263222.0625 161.132126 350446.84375 163.147675 68616.53125 164.414795 35979.035156 171.116547 38081.667969 173.131744 298652.84375 175.147446 263498.4375 176.631516 46141.332031 185.132004 50309.355469 187.147598 424337.28125 189.163376 300183.0 199.147934 61840.488281 201.163406 238556.515625 203.178513 62239.179688 213.163193 137462.890625 215.179367 186900.703125 217.194641 135539.09375 227.179031 162911.296875 257.225952 109633.632812 283.241333 3434074.5 283.273651 73276.742188 301.251556 289968.15625 431.362915 431645.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427486 PEPMASS=378.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=QTSJOJQEOLEWBC-IQVSZQIHSA-N PUBMED=progesterone_b4.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427486 SCANS=989 55.05497 9760.707031 58.065762 6183.111816 60.4137 4878.041504 61.011219 4404.904785 64.760269 4536.900879 67.054848 10692.475586 69.070572 8614.445312 71.996498 4626.47168 76.076401 52331.199219 78.037773 31058.996094 79.05468 16322.301758 80.564331 4279.969238 81.070419 81374.570312 83.086113 15836.856445 89.442146 5013.066895 90.771927 4419.595703 91.054558 21564.373047 92.547768 9294.107422 92.554359 21706.242188 93.070374 39732.613281 95.085892 87421.796875 97.101418 15535.634766 102.242607 5456.872559 105.035927 4935.588379 105.070198 55554.476562 107.085762 78563.53125 109.101402 65856.445312 111.116928 6205.332031 112.614868 5200.704102 117.069893 19439.335938 119.085426 67649.171875 121.101227 104991.4375 123.116791 38752.664062 131.085678 49075.820312 133.101028 122495.484375 135.116684 85602.273438 137.131973 14054.201172 143.085083 7240.029297 145.101074 52372.695312 147.116638 137696.8125 149.09552 14621.837891 149.120926 9959.893555 149.132309 114417.71875 151.111664 15212.519531 151.148468 7630.214844 157.100845 20680.007812 159.116653 165546.03125 159.570358 5549.071289 161.097 5362.271484 161.132233 96588.242188 163.147812 89909.53125 165.163391 7277.234863 171.116745 19652.955078 173.132187 124779.90625 175.147797 83116.195312 177.163422 25959.199219 185.132065 37848.804688 186.140244 8109.552734 187.147934 77829.859375 189.163055 36400.851562 191.17952 5375.212402 199.148422 31501.080078 200.15535 27406.220703 201.163406 49202.859375 203.179138 45570.59375 213.163406 66318.210938 214.171371 5948.47998 215.179123 52319.265625 217.194275 5411.175293 227.17897 111038.070312 229.195877 6251.386719 241.194611 9031.626953 255.209305 12740.592773 257.223877 7579.182129 272.653839 5663.642578 283.241272 464821.46875 283.273651 12232.992188 285.256439 30415.052734 301.251068 30743.798828 378.281372 816849.375 378.335114 925010.5 773.416016 6245.699219 END IONS BEGIN IONS TITLE=CCMSLIB00017427487 PEPMASS=378.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-16,18-21,24,26H,4-14H2,1-3H3/t15?,16?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=QTSJOJQEOLEWBC-IQVSZQIHSA-N PUBMED=progesterone_b4.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427487 SCANS=990 55.054951 23356.988281 58.06596 86631.867188 58.906151 11916.152344 67.054787 53605.933594 69.070427 22292.167969 76.072128 29937.197266 76.076347 616182.3125 79.054863 25769.863281 81.070442 316973.5625 83.086113 96276.664062 91.054489 24845.25 92.547577 31825.960938 92.553772 47597.296875 93.070312 145259.921875 94.582512 24441.84375 95.085983 397056.75 97.101402 44706.609375 105.070061 63976.535156 107.0858 182289.140625 109.101418 253418.109375 119.085899 88272.851562 121.101273 296332.40625 123.116814 176749.546875 133.100998 151734.9375 135.116714 308072.6875 137.132278 61319.296875 145.10054 27027.890625 147.116623 191836.296875 149.13237 525214.6875 149.144516 24356.613281 151.147781 21956.730469 153.225388 13472.180664 159.116714 36089.761719 161.13208 274443.8125 163.147842 289582.375 173.132492 30093.648438 175.147858 425353.03125 177.163528 102479.890625 187.148163 28304.701172 189.163391 296826.40625 191.17923 15804.041992 201.163437 51815.820312 203.17897 212095.953125 215.179291 62973.210938 217.194717 39577.855469 218.225281 15444.796875 229.193787 71922.023438 243.210373 19548.335938 259.242493 57204.972656 283.240784 84037.898438 285.25705 277916.25 372.461212 16806.017578 378.234924 79434.367188 378.25946 26617.894531 378.335785 11561026.0 378.41626 66790.90625 378.436035 88717.507812 515.299805 14338.03125 614.248108 18552.318359 678.873169 16181.822266 777.566223 18977.876953 END IONS BEGIN IONS TITLE=CCMSLIB00017427488 PEPMASS=543.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 INCHIAUX=UOANUCIWUGSRIN-BNYJQNJCSA-N PUBMED=progesterone_b4.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427488 SCANS=991 50.081501 4357.960938 50.13472 4882.375977 55.055 6435.410645 59.385349 5422.03418 60.362968 5282.731445 60.365379 12044.832031 60.38076 4883.112793 67.054863 18904.486328 69.07048 5886.730957 74.006569 10742.949219 74.024269 19750.347656 79.054604 10737.838867 81.070374 70623.554688 83.086067 18315.472656 91.054749 12133.741211 92.550369 30049.015625 93.070267 37727.3125 95.08593 80052.359375 105.070198 27173.771484 107.085693 51598.816406 109.101334 53031.492188 119.085709 35008.324219 120.011467 68852.125 121.101334 65049.179688 122.026993 42839.164062 123.116707 27536.837891 133.100861 29437.980469 135.116501 74337.414062 137.132355 13127.804688 142.270294 6471.39209 145.100876 11005.296875 147.116531 38865.621094 149.132141 92826.945312 149.142792 7338.181152 151.148026 6116.288574 151.983139 132556.953125 153.999374 8829.357422 159.118011 7163.105469 161.132141 46272.632812 163.147934 54786.703125 164.091354 9664.050781 166.225052 5451.775391 173.13298 6918.449707 175.009048 7441.083984 175.147858 84881.59375 177.16423 19307.126953 187.148132 7857.67334 189.163147 56213.050781 195.026505 20229.109375 201.163513 9774.896484 203.179169 36353.671875 215.179581 11040.603516 217.19455 9124.095703 229.195374 21798.646484 241.030533 192619.140625 259.24176 15560.144531 283.241058 8965.125977 285.256592 103743.539062 422.271301 270758.5625 422.328918 11467.318359 466.352844 12110.130859 502.551636 6789.346191 543.291809 314585.125 543.374878 17251.9375 566.681519 7648.90332 END IONS BEGIN IONS TITLE=CCMSLIB00017427489 PEPMASS=543.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22?,23+,26+,27-/m1/s1 INCHIAUX=UOANUCIWUGSRIN-BNYJQNJCSA-N PUBMED=progesterone_b4.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427489 SCANS=992 57.613129 4852.339355 60.365742 4761.092285 67.054909 5784.169922 74.024483 5108.452148 81.070557 27006.945312 91.054703 6371.904297 92.55069 37931.882812 93.070229 12590.249023 95.085899 34943.273438 105.070137 11835.920898 107.085541 21996.496094 109.101143 18665.324219 112.675034 6208.86377 119.084969 10116.119141 120.011337 18922.736328 121.101013 20718.693359 121.570129 6101.167969 122.027008 12382.292969 123.116791 12505.513672 128.32959 6912.634277 128.728912 6762.660156 133.100967 13661.726562 135.116486 26197.138672 147.116135 15948.958984 149.132233 34926.449219 151.983551 30889.521484 161.132172 18580.435547 163.147705 17394.464844 164.091324 13525.908203 174.192108 6105.588867 175.148102 31806.886719 177.163818 7099.082031 187.147995 6002.605957 189.163361 28323.861328 197.963669 6380.616211 203.179306 24318.634766 229.196121 5984.836426 241.030121 48240.585938 285.257233 37120.640625 311.212524 6246.802246 404.261047 13328.005859 422.270538 83108.960938 442.173767 6469.519043 481.311798 6246.836914 525.283875 13289.978516 542.873657 13023.089844 543.287537 96398.3125 543.378296 35760.417969 565.689636 6728.445312 567.47052 6749.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017427490 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=XZSASWAKJCMXFD-REZFEBJDSA-N PUBMED=progesterone_b4.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427490 SCANS=993 81.070549 28291.984375 88.021767 21896.990234 92.548851 12500.890625 92.554863 7654.900879 93.070061 17161.134766 95.085732 32955.964844 105.070023 7074.511719 107.085564 20566.765625 109.101288 24778.769531 119.085587 10796.255859 120.047577 10962.717773 121.101151 31177.900391 123.116402 20573.410156 124.730339 4582.896973 133.100403 14429.37207 133.109924 4960.659668 134.017639 7639.300293 134.02681 79233.03125 135.116684 34908.421875 136.042236 10669.255859 137.131027 5162.764648 147.116013 14312.957031 149.132248 51471.121094 150.135315 5913.943848 159.116684 7193.967285 161.132172 26674.433594 161.143692 5324.818848 163.147614 34797.492188 166.475479 4649.613281 173.131638 5612.004395 175.148041 33731.742188 177.163116 11530.798828 189.163315 41885.597656 193.139877 5307.08252 201.162292 10687.62793 203.179443 30665.40625 220.855042 5530.545898 229.193802 11378.936523 259.240601 12328.760742 271.497009 5488.811523 283.241364 15124.786133 285.256409 66081.382812 340.298431 9775.018555 372.324249 13476.671875 395.314972 19241.976562 404.298737 51045.113281 436.285034 308432.1875 503.696472 5490.287109 END IONS BEGIN IONS TITLE=CCMSLIB00017427491 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=XZSASWAKJCMXFD-REZFEBJDSA-N PUBMED=progesterone_b4.mzML:scan:2073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427491 SCANS=994 61.011299 14750.652344 63.21109 5064.29834 63.514332 4605.450195 67.054962 7422.396484 69.070602 4967.098145 75.026848 19423.626953 79.021423 5059.976562 79.054817 10316.90625 81.066063 7574.062988 81.070473 88692.578125 83.086067 10051.254883 85.706413 4629.567383 88.02211 34858.339844 91.054626 7948.445312 92.553841 17845.232422 93.070442 31044.556641 95.085899 48955.050781 97.101677 8027.763672 104.053223 17404.371094 105.069931 20557.074219 107.085701 35780.914062 109.101212 32266.179688 117.070343 7210.499023 119.085693 22621.394531 121.10128 38030.195312 123.116821 23584.675781 133.10112 34081.035156 134.026871 119127.96875 135.116669 55906.246094 136.042435 11622.176758 143.085342 8226.681641 145.101074 23880.761719 147.116653 61925.429688 149.132339 73187.007812 157.101166 7487.608887 159.11673 40415.628906 161.132217 47102.976562 163.148041 38957.914062 173.132278 18637.658203 175.147736 69073.6875 177.163681 21691.316406 187.147583 25169.970703 189.163391 52909.742188 199.14827 9129.060547 201.163574 20969.789062 203.179703 36957.507812 213.163025 24311.833984 215.179367 25828.462891 227.179108 11790.870117 229.194611 13138.454102 250.823273 6728.926758 253.194641 6444.367676 255.00647 5715.072754 259.241913 17946.220703 269.226532 9195.946289 283.241272 114461.085938 283.27063 10331.859375 285.25708 85519.585938 297.257599 39422.816406 301.252441 8677.512695 372.325439 315270.46875 395.316071 19133.464844 418.31366 24702.714844 436.276611 109921.664062 436.331696 533066.0 717.880371 8134.52832 721.423645 6496.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017427492 PEPMASS=436.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=XZSASWAKJCMXFD-REZFEBJDSA-N PUBMED=progesterone_b4.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427492 SCANS=995 75.026863 27002.974609 76.710228 4503.49707 81.070534 30305.349609 83.085983 6010.125488 88.022278 7973.906738 92.552116 32054.146484 93.070312 12709.293945 95.085861 31530.142578 97.046417 5243.669434 103.026138 5057.030762 105.070251 56206.328125 107.085632 23485.298828 107.884453 5125.305664 109.101219 27157.894531 119.085632 17454.527344 121.101013 25862.638672 122.096191 11227.459961 123.116707 17181.689453 131.08519 11504.119141 133.101349 34758.566406 134.026749 17826.908203 134.923309 5870.498047 135.116501 24493.404297 145.101074 20002.464844 147.116348 37783.304688 149.13237 41816.589844 157.101059 9972.566406 159.116272 34883.328125 161.131958 17777.591797 163.147949 14665.044922 171.117447 6740.645996 173.131912 17625.167969 175.148148 27038.25 177.163345 10001.863281 185.132401 10290.53125 187.147583 17151.070312 189.163544 26591.5 199.148254 6951.648926 201.163177 7300.39209 203.17923 14995.234375 213.163208 12397.59082 215.178085 12229.068359 227.178894 15345.574219 283.241272 63696.019531 285.256866 37571.921875 297.258118 6777.067383 315.267517 7689.33252 369.257843 6089.279785 395.318237 11765.587891 418.313599 37506.59375 436.287018 160247.765625 436.356049 401867.125 436.412079 4665.437988 636.951294 6240.392578 672.273438 6430.605957 END IONS BEGIN IONS TITLE=CCMSLIB00017427493 PEPMASS=436.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(N[C@@H](CCS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3S/c1-15(27)19-6-7-20-18-5-4-16-14-17(26-22(10-13-30)23(28)29)8-11-24(16,2)21(18)9-12-25(19,20)3/h16-22,26,30H,4-14H2,1-3H3,(H,28,29)/t16?,17?,18-,19+,20-,21-,22-,24-,25+/m0/s1 INCHIAUX=XZSASWAKJCMXFD-REZFEBJDSA-N PUBMED=progesterone_b4.mzML:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427493 SCANS=996 71.691643 3955.297119 75.026756 7030.455078 76.888382 4460.137695 81.070427 10145.586914 88.022011 12237.948242 92.551689 21428.251953 93.070618 6035.11084 95.086014 12580.111328 105.07016 12928.708008 107.085564 7744.189453 109.101486 9099.199219 119.085861 5022.109863 121.101242 9998.47168 123.116966 7408.790527 133.100891 7312.215332 134.026917 39345.230469 135.116592 14716.891602 147.11647 8829.449219 149.132416 12180.561523 161.1315 12657.113281 172.120773 5279.541504 175.147461 10324.634766 179.760941 5659.280273 189.162811 7757.021973 203.178604 11325.245117 219.64241 4882.638672 270.620514 5658.712402 283.242554 7919.829102 285.257568 20240.710938 351.633667 6083.446777 355.02002 5102.03418 436.286743 92177.179688 436.356049 86565.921875 633.641602 5158.033691 637.13739 6051.470215 718.032532 6609.203125 746.012024 5556.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017427494 PEPMASS=482.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1 INCHIAUX=LCEWBTOXQLMPHA-BNRIUEBESA-N PUBMED=progesterone_b4.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427494 SCANS=997 51.59264 12231.911133 53.5938 12982.024414 57.565639 4908.095703 59.487091 4399.181152 60.04528 11531.462891 67.05481 6701.838867 72.044891 15614.542969 81.070358 29065.3125 83.085602 9250.680664 84.044868 30299.007812 85.028831 6406.540039 92.55262 36544.03125 93.070107 15279.709961 95.085922 34923.277344 105.070534 8187.415039 107.08596 24936.318359 109.101257 20055.78125 118.276863 4912.867676 119.085297 12230.512695 121.101028 24869.595703 123.116653 12704.770508 126.054787 9486.087891 133.101059 8775.387695 135.116531 25715.882812 144.065262 31949.322266 147.116074 11927.231445 149.132401 35070.878906 161.131989 18083.71875 162.075653 130554.539062 162.088181 9822.464844 163.148056 16536.5 175.147995 29469.191406 177.16272 9345.102539 180.08609 31985.837891 181.046234 5787.820312 189.16362 22407.794922 203.179657 7110.072754 229.192245 6475.993652 285.256439 24108.847656 290.73114 5538.189453 464.335938 234928.25 464.386627 4971.598145 482.346436 272783.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427495 PEPMASS=482.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1 INCHIAUX=LCEWBTOXQLMPHA-BNRIUEBESA-N PUBMED=progesterone_b4.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427495 SCANS=998 51.592709 7011.314453 53.593922 11609.526367 53.742741 4963.392578 56.99786 4435.087402 63.21014 4712.466309 67.05484 7384.521484 72.045128 8550.00293 72.517853 5227.196777 76.021919 9298.626953 79.054733 8354.055664 81.070374 40204.144531 82.095444 5080.745605 84.044823 12421.935547 91.055351 5425.031738 92.548882 19560.060547 92.55513 13593.686523 93.070351 21153.265625 95.085938 33173.167969 97.101738 5387.791504 105.070213 14074.762695 107.086113 27012.814453 107.753807 6376.737305 107.993828 68403.390625 109.101357 24344.236328 119.08577 16782.679688 121.101318 31223.285156 122.105141 5257.839844 123.116798 14050.362305 126.05497 9233.641602 131.085388 5241.887695 133.101227 22997.574219 135.116913 26315.939453 137.132553 5941.68457 144.065231 11462.425781 145.101288 7342.688477 147.117065 28785.914062 149.132233 41757.703125 159.116501 5918.817871 160.471664 5949.364746 161.132812 20480.466797 162.075729 73230.859375 162.088196 8319.552734 163.148026 20272.816406 173.132477 8308.750977 174.998764 5097.431152 175.147552 40539.535156 175.835739 5680.758301 177.163666 5673.785156 180.08638 14325.005859 188.14978 5971.548828 189.163376 29911.677734 203.179276 17306.035156 215.178589 10995.182617 259.239868 7290.85498 283.243164 7210.618164 285.256439 27212.681641 404.2948 37517.394531 405.300598 252750.53125 422.627472 5562.17334 450.304291 11694.197266 464.336121 180856.875 482.243286 5714.18457 482.341522 349279.15625 END IONS BEGIN IONS TITLE=CCMSLIB00017427496 PEPMASS=482.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Glucosamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H47NO6/c1-15(28-22(13-29)24(33)25(34)23(32)14-30)19-6-7-20-18-5-4-16-12-17(31)8-10-26(16,2)21(18)9-11-27(19,20)3/h13,15-25,28,30-34H,4-12,14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-/m1/s1 INCHIAUX=LCEWBTOXQLMPHA-BNRIUEBESA-N PUBMED=progesterone_b4.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427496 SCANS=999 72.045151 10950.709961 79.05497 5860.438477 81.070473 29770.183594 81.720001 4827.04834 84.044907 5522.70166 88.02179 5460.987305 90.037857 9089.46875 92.548012 12326.849609 92.554497 23327.501953 93.070297 10417.018555 95.085823 25575.085938 98.559013 5613.861328 107.085732 18924.300781 109.101387 24687.710938 119.085838 9758.302734 121.10083 25277.791016 122.009567 8775.898438 123.116882 9208.053711 133.100845 13405.300781 135.116821 27539.568359 136.904694 4700.194824 144.065506 18987.753906 147.117126 14164.605469 149.132538 30975.351562 161.132996 14872.129883 162.075745 72169.90625 163.147919 24435.8125 175.148071 32166.146484 177.163452 8882.748047 180.499008 5903.114746 189.163361 25008.367188 201.163239 8176.405762 203.179901 13299.540039 229.194733 6196.938477 285.257812 31763.945312 390.280029 15797.185547 391.284515 111919.640625 393.306335 7563.824219 405.301971 7736.942871 451.288696 11913.362305 464.268036 11808.545898 464.288757 6661.595703 464.33606 416709.0625 482.343567 378795.0625 655.293335 6973.044434 END IONS BEGIN IONS TITLE=CCMSLIB00017427497 PEPMASS=380.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=ZNYPQWFGUGWGOA-RUDQLBQFSA-N PUBMED=progesterone_b4.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427497 SCANS=1000 50.770519 5058.47168 51.919769 4826.961914 55.054939 14126.763672 55.210239 5781.771973 61.011269 21797.869141 61.464939 5314.270508 64.032608 6169.102051 64.142899 5101.28125 67.055 40912.148438 69.070633 11543.522461 78.037804 86419.8125 79.054909 31307.087891 81.070442 178200.5625 83.086166 55996.25 91.054619 18266.953125 92.55088 42331.488281 93.070312 123149.570312 95.073059 13775.667969 95.079773 9051.05957 95.085899 239709.375 95.090584 3895.338379 97.101334 23625.013672 101.337273 7153.645508 105.070107 55981.644531 107.0858 128412.171875 109.10141 143533.828125 119.085587 65711.25 121.101143 172339.53125 123.116837 93451.351562 133.10112 99930.625 135.106216 6997.640137 135.116623 194501.953125 135.125305 5987.54248 136.467819 6643.291016 137.13208 45968.445312 145.100891 11807.742188 145.490005 6763.98584 147.116608 118912.039062 149.132324 325190.84375 149.144547 15658.9375 150.673294 7363.541016 151.147675 14686.508789 159.11615 13915.811523 161.132248 145837.40625 163.13739 5656.48877 163.147812 190646.296875 173.132233 13753.712891 175.147766 244839.5625 177.163406 72094.976562 180.993866 7419.931152 187.14772 7520.931641 189.163498 217561.34375 191.179428 11532.081055 201.163452 22261.955078 203.179092 141052.765625 211.247025 7323.194336 215.179672 34425.4375 217.194443 13414.480469 229.194138 39187.300781 243.210007 15362.135742 259.241272 52183.144531 285.256958 311055.0625 380.297211 2449490.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427498 PEPMASS=380.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=ZNYPQWFGUGWGOA-RUDQLBQFSA-N PUBMED=progesterone_b4.mzML:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427498 SCANS=1001 58.065701 17899.556641 58.105789 4317.983398 60.06517 4186.806152 63.326801 4630.483887 67.054703 9535.037109 67.077454 4018.077881 71.601257 5288.928711 73.920273 4909.474609 75.587807 5392.430664 76.076317 72674.414062 77.079468 22729.433594 78.037514 8973.077148 79.054741 12048.753906 81.070374 47626.773438 82.073517 12552.646484 83.085968 16362.90625 84.089157 4540.219238 92.551613 32286.425781 93.070358 25095.447266 94.073578 7298.512207 95.085617 57441.316406 96.089233 27844.146484 97.092583 6410.964844 97.101318 9192.255859 98.104538 5486.771484 105.070213 7743.275879 107.085762 33141.859375 108.089043 13818.510742 109.094109 6007.01416 109.101402 53816.253906 110.104637 20356.585938 119.085899 10976.866211 120.088753 11539.676758 121.101128 45846.070312 122.104424 20847.001953 123.108543 7471.904785 123.116783 22080.671875 124.119957 16202.394531 132.024155 4915.479004 133.100739 14496.96875 134.104355 5694.975586 135.116592 66686.257812 136.12027 26518.509766 137.123199 5885.914062 137.132462 8481.569336 138.135651 5000.661133 147.116638 29683.169922 148.120514 12425.335938 149.123108 7284.444824 149.132507 60382.488281 150.135818 42958.742188 151.138489 7189.343262 160.12059 6167.331055 161.132553 31063.501953 162.135666 21861.388672 163.149002 28829.78125 164.15097 30103.130859 165.153427 6265.268066 173.132538 5087.864746 175.148544 29070.814453 176.151245 34114.789062 177.154129 17635.232422 177.632095 4906.709961 178.166855 11073.574219 189.163788 42358.152344 190.167374 26437.455078 191.170547 17246.349609 193.67778 6141.395996 201.163528 5901.926758 203.179031 22782.083984 204.18187 16893.835938 205.185883 10873.323242 215.178146 10749.605469 216.181976 8481.191406 217.195496 5895.464844 229.19635 6021.580078 285.256897 52639.804688 286.26123 11741.205078 287.263 31765.658203 380.297791 167744.546875 380.341888 1869368.25 380.441376 10017.118164 397.005798 6435.984375 546.301331 6290.208984 565.284729 6756.023438 633.869507 5254.481445 END IONS BEGIN IONS TITLE=CCMSLIB00017427499 PEPMASS=380.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H41NOS/c1-15(24-12-13-26)19-6-7-20-18-5-4-16-14-17(25)8-10-22(16,2)21(18)9-11-23(19,20)3/h15-21,24-26H,4-14H2,1-3H3/t15?,16?,17-,18+,19-,20+,21+,22+,23-/m1/s1 INCHIAUX=ZNYPQWFGUGWGOA-RUDQLBQFSA-N PUBMED=progesterone_b4.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427499 SCANS=1002 52.987999 6989.199219 53.24942 7491.919922 55.055149 20862.125 57.3871 9579.972656 58.77087 7419.729492 61.01152 45901.601562 64.660423 7363.155273 67.055054 80038.21875 69.070511 23261.832031 71.049728 10652.824219 73.034187 8389.243164 76.506844 8737.845703 78.037857 185561.328125 79.054832 64566.664062 81.06559 10492.298828 81.070473 374954.78125 83.08609 98962.257812 86.930397 9303.106445 91.054893 44986.59375 92.549377 22478.570312 92.555496 17975.710938 93.070374 180474.953125 95.073067 16412.099609 95.085968 485728.375 95.091141 8391.713867 95.092216 17954.595703 97.101509 62130.351562 105.07019 107865.203125 107.079857 7162.641113 107.085716 273850.03125 109.101471 312764.71875 109.108833 20761.267578 111.117653 9563.433594 119.085587 154309.96875 121.101212 339181.78125 123.116867 187067.6875 131.085114 13127.008789 133.101074 151257.4375 135.116776 423488.28125 135.125061 8711.713867 135.127335 15372.527344 137.132339 63045.777344 145.100952 27390.617188 147.11673 205556.21875 149.132339 618491.3125 151.147812 30263.412109 159.116425 31540.703125 161.132187 339510.34375 162.440857 10219.541992 163.147858 306270.53125 173.132706 19937.251953 175.147919 470097.0625 175.163284 19120.619141 177.163223 150283.28125 187.147934 32295.767578 189.163559 412384.03125 189.180984 12221.816406 191.178772 10852.578125 201.163528 43498.917969 203.179184 262223.75 215.178482 70621.953125 217.194809 35607.078125 229.195068 73392.40625 243.210114 28646.861328 259.241089 70627.15625 285.25705 612197.4375 380.196075 32438.875 380.218262 14019.56543 380.297394 4216926.5 380.398376 26956.763672 END IONS BEGIN IONS TITLE=CCMSLIB00017427500 PEPMASS=462.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=CMDRNJMSJDUMGJ-RAMMYOJXSA-N PUBMED=progesterone_b4.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427500 SCANS=1003 67.576729 5003.916016 73.011177 16908.882812 80.094002 6013.5 81.070557 31883.533203 92.550079 23852.666016 93.070251 16929.439453 95.085693 27920.111328 97.073883 5970.225098 105.07016 16728.267578 107.085678 23724.630859 109.101418 19524.888672 112.062477 4447.364258 117.06987 5568.745605 119.085739 17867.898438 121.101357 35055.902344 123.116577 13799.674805 131.085449 17050.591797 133.101181 45383.269531 135.116425 18239.466797 145.03154 78578.453125 145.10144 10676.491211 147.11647 43782.164062 149.132507 35489.585938 159.116943 44007.871094 161.132523 36302.75 162.058029 43419.859375 163.147263 29388.763672 163.25824 5445.245605 164.091019 6180.585938 171.11586 6914.720703 173.132309 51720.960938 175.147751 21963.121094 177.162811 8451.228516 185.131699 11019.787109 187.147308 30621.041016 189.164413 12739.65918 199.146881 12434.663086 200.155075 5062.45459 201.163223 12059.129883 203.178879 11428.634766 204.905487 5029.091309 213.163681 21404.716797 215.177505 8376.674805 227.177109 24022.476562 283.241547 155664.71875 301.248901 10834.851562 329.263062 8766.786133 359.026093 7126.46875 461.830231 17019.607422 462.301361 155713.359375 462.407379 12082.110352 619.398193 8914.107422 620.391846 14043.614258 794.298462 6867.251465 928.473511 6301.937988 END IONS BEGIN IONS TITLE=CCMSLIB00017427501 PEPMASS=462.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=CMDRNJMSJDUMGJ-RAMMYOJXSA-N PUBMED=progesterone_b4.mzML:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427501 SCANS=1004 67.054718 9395.69043 69.079491 10029.40918 73.010902 18062.523438 73.115402 5180.586426 74.009323 4665.737793 78.067207 4933.869629 79.054512 9980.732422 79.063828 28352.888672 80.32431 4531.100586 81.070427 54420.730469 91.05455 7626.539551 92.552193 29693.603516 93.070236 28553.228516 95.058311 23891.314453 95.085739 46599.933594 96.077469 8582.944336 96.089783 8679.813477 96.283852 5016.421875 97.074257 78972.390625 97.101196 10662.62207 98.105377 16198.018555 105.069817 34949.996094 107.085693 43214.363281 109.10144 37703.945312 117.070068 14613.18457 119.085327 39148.515625 121.093369 6301.73291 121.101143 54797.257812 123.116592 16376.505859 131.085251 39539.113281 133.101151 66888.015625 135.116318 38268.378906 137.132141 9190.524414 145.031525 124475.492188 145.101379 34146.117188 147.116653 77769.148438 149.095551 10608.745117 149.13208 50361.027344 151.111237 10499.749023 157.10112 6088.314453 159.116592 86475.648438 161.131943 46166.074219 162.057907 73417.671875 163.147659 38859.0625 164.091324 7207.026855 165.163483 8808.390625 171.11615 12336.768555 173.120438 5042.19043 173.132401 77946.617188 175.147751 35897.597656 177.161804 14683.527344 179.123566 5254.00293 185.131271 21688.404297 187.147629 41075.0625 189.162842 24575.154297 199.147232 16671.791016 200.155014 11311.37207 200.801727 5364.333008 201.163589 25372.800781 203.179276 34282.050781 213.162872 37898.34375 215.178879 16336.361328 217.193771 7083.94043 227.178589 49643.90625 255.208084 7399.722656 265.423035 5859.64502 283.208801 8265.519531 283.241302 290206.375 283.271881 5106.096191 285.256042 17804.087891 329.26355 84118.390625 330.267059 6616.686523 361.143951 5976.70459 361.296265 12012.027344 363.309265 6852.058594 381.324036 6391.944824 407.320312 12580.59082 461.833435 43850.308594 462.300262 212044.140625 466.350494 8111.147461 615.202698 6581.290039 619.395203 10153.296875 620.386658 22853.234375 934.192932 6518.229004 END IONS BEGIN IONS TITLE=CCMSLIB00017427502 PEPMASS=462.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H43NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-18,20-24,28H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,20-,21+,22-,23-,24-,26-,27+/m0/s1 INCHIAUX=CMDRNJMSJDUMGJ-RAMMYOJXSA-N PUBMED=progesterone_b4.mzML:scan:2308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427502 SCANS=1005 67.054863 18904.429688 73.011353 135671.453125 79.054787 13234.03125 79.671333 4495.362793 81.070427 78217.28125 81.389069 5558.766602 83.085968 10111.416992 85.065117 20203.371094 90.30719 5635.29248 92.548927 15333.811523 92.554977 11499.512695 93.070427 44467.453125 95.085876 92812.335938 97.10157 5534.721191 105.070084 39048.472656 105.873138 5357.34082 107.085693 75164.117188 109.101311 65037.503906 111.080811 6304.10791 114.091003 7892.174805 117.069878 7457.58252 119.085602 44444.796875 121.101196 62049.261719 123.116577 26022.714844 128.630997 5528.302246 131.085373 29859.972656 133.100922 56194.84375 135.116638 97056.890625 137.095642 19478.554688 145.031586 657830.5 145.1008 56287.425781 147.116608 89535.03125 149.132126 80037.296875 151.111847 11921.322266 157.100555 10487.181641 159.116501 82975.328125 161.132172 76992.890625 162.058014 165809.03125 162.071899 6501.193359 163.147797 78101.3125 165.127411 11862.116211 171.11618 9396.948242 173.132233 102348.140625 175.147705 62710.527344 177.126633 6928.813965 177.164246 18582.861328 179.142822 8431.814453 183.985413 6192.617188 185.132492 15601.990234 187.147659 67384.226562 189.1633 20238.220703 191.142929 15821.092773 199.147568 17372.712891 200.157623 6377.595215 201.163376 94877.507812 205.158691 11333.582031 207.762054 6692.483398 213.163361 29558.035156 215.178925 18602.009766 217.194656 14307.457031 219.173111 11963.426758 227.178604 60403.941406 241.195236 13439.648438 243.20993 10987.632812 255.210678 11764.182617 257.225372 24391.791016 283.20929 7802.525879 283.241425 300350.34375 301.251892 66520.914062 318.279144 23794.714844 322.782471 5527.273438 420.257019 8927.001953 444.303436 12373.123047 461.839539 8882.175781 462.302673 1073435.875 462.40155 129347.960938 610.187988 6811.379883 620.400879 8789.208984 742.60022 6394.381836 END IONS BEGIN IONS TITLE=CCMSLIB00017427503 PEPMASS=543.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UOANUCIWUGSRIN-MYPMNJLCSA-N PUBMED=progesterone_b4.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427503 SCANS=1006 50.081501 4357.960938 50.13472 4882.375977 55.055 6435.410645 59.385349 5422.03418 60.362968 5282.731445 60.365379 12044.832031 60.38076 4883.112793 67.054863 18904.486328 69.07048 5886.730957 74.006569 10742.949219 74.024269 19750.347656 79.054604 10737.838867 81.070374 70623.554688 83.086067 18315.472656 91.054749 12133.741211 92.550369 30049.015625 93.070267 37727.3125 95.08593 80052.359375 105.070198 27173.771484 107.085693 51598.816406 109.101334 53031.492188 119.085709 35008.324219 120.011467 68852.125 121.101334 65049.179688 122.026993 42839.164062 123.116707 27536.837891 133.100861 29437.980469 135.116501 74337.414062 137.132355 13127.804688 142.270294 6471.39209 145.100876 11005.296875 147.116531 38865.621094 149.132141 92826.945312 149.142792 7338.181152 151.148026 6116.288574 151.983139 132556.953125 153.999374 8829.357422 159.118011 7163.105469 161.132141 46272.632812 163.147934 54786.703125 164.091354 9664.050781 166.225052 5451.775391 173.13298 6918.449707 175.009048 7441.083984 175.147858 84881.59375 177.16423 19307.126953 187.148132 7857.67334 189.163147 56213.050781 195.026505 20229.109375 201.163513 9774.896484 203.179169 36353.671875 215.179581 11040.603516 217.19455 9124.095703 229.195374 21798.646484 241.030533 192619.140625 259.24176 15560.144531 283.241058 8965.125977 285.256592 103743.539062 422.271301 270758.5625 422.328918 11467.318359 466.352844 12110.130859 502.551636 6789.346191 543.291809 314585.125 543.374878 17251.9375 566.681519 7648.90332 END IONS BEGIN IONS TITLE=CCMSLIB00017427504 PEPMASS=543.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=cystine_Pregnanolone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46N2O5S2/c1-15(29-23(25(33)34)14-36-35-13-22(28)24(31)32)19-6-7-20-18-5-4-16-12-17(30)8-10-26(16,2)21(18)9-11-27(19,20)3/h15-23,29-30H,4-14,28H2,1-3H3,(H,31,32)(H,33,34)/t15?,16?,17-,18+,19-,20+,21+,22+,23?,26+,27-/m1/s1 INCHIAUX=UOANUCIWUGSRIN-MYPMNJLCSA-N PUBMED=progesterone_b4.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427504 SCANS=1007 57.613129 4852.339355 60.365742 4761.092285 67.054909 5784.169922 74.024483 5108.452148 81.070557 27006.945312 91.054703 6371.904297 92.55069 37931.882812 93.070229 12590.249023 95.085899 34943.273438 105.070137 11835.920898 107.085541 21996.496094 109.101143 18665.324219 112.675034 6208.86377 119.084969 10116.119141 120.011337 18922.736328 121.101013 20718.693359 121.570129 6101.167969 122.027008 12382.292969 123.116791 12505.513672 128.32959 6912.634277 128.728912 6762.660156 133.100967 13661.726562 135.116486 26197.138672 147.116135 15948.958984 149.132233 34926.449219 151.983551 30889.521484 161.132172 18580.435547 163.147705 17394.464844 164.091324 13525.908203 174.192108 6105.588867 175.148102 31806.886719 177.163818 7099.082031 187.147995 6002.605957 189.163361 28323.861328 197.963669 6380.616211 203.179306 24318.634766 229.196121 5984.836426 241.030121 48240.585938 285.257233 37120.640625 311.212524 6246.802246 404.261047 13328.005859 422.270538 83108.960938 442.173767 6469.519043 481.311798 6246.836914 525.283875 13289.978516 542.873657 13023.089844 543.287537 96398.3125 543.378296 35760.417969 565.689636 6728.445312 567.47052 6749.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017427505 PEPMASS=438.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=UIZFYEMUWFAEAL-KLIVRNJASA-N PUBMED=progesterone_b4.mzML:scan:2130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427505 SCANS=1008 57.431122 4574.083008 62.437199 4702.864258 63.203751 3748.13208 67.055023 5660.262695 69.32196 4375.541016 77.682343 5756.411133 81.070389 33450.472656 82.073761 10077.749023 82.763191 5119.525391 83.085907 5496.293457 83.900131 4019.554688 87.644814 4188.704102 90.037697 11295.495117 91.054703 4539.118652 92.553391 26999.4375 93.070229 14343.554688 94.073143 6100.793457 95.085999 30773.457031 96.089157 10917.535156 104.040733 4721.09668 105.069611 6329.912598 107.085793 19931.232422 108.088898 8959.644531 109.101334 18105.431641 110.104057 6277.112305 119.085228 7686.395508 121.101059 20297.21875 122.104668 11300.526367 123.116623 10146.15332 124.120003 11554.787109 133.1008 14227.802734 134.104691 7963.497559 135.116913 26814.269531 136.04245 83640.171875 136.119781 17454.568359 137.045425 14459.838867 137.132339 6126.967285 147.11673 11225.026367 148.120026 8736.299805 149.132233 37196.484375 150.135605 21264.019531 157.658035 5037.182617 161.13176 17410.310547 162.135956 12319.094727 163.147797 20395.724609 164.150711 10512.347656 175.147659 18384.371094 176.151443 29396.457031 178.166809 8930.068359 179.659363 5212.094238 189.163467 20758.951172 190.167114 27889.982422 199.405975 5715.181152 201.163696 5828.390625 203.179184 14507.058594 204.182968 19942.099609 221.327957 4816.273926 229.194061 7189.817871 260.244293 6541.772949 285.256866 20634.957031 286.259918 82441.382812 439.304993 147208.375 END IONS BEGIN IONS TITLE=CCMSLIB00017427506 PEPMASS=438.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=UIZFYEMUWFAEAL-KLIVRNJASA-N PUBMED=progesterone_b4.mzML:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427506 SCANS=1009 50.551941 3892.500488 55.05481 6248.120117 58.995411 4986.04248 64.336853 4519.3125 67.054733 18792.75 69.173843 4530.04248 75.026627 24117.351562 78.967346 10769.147461 79.05471 13479.310547 81.070442 111610.460938 82.95668 5618.099609 83.085693 22150.337891 89.354233 4633.298828 90.037308 13781.661133 91.054459 7741.466797 92.551811 21502.248047 93.070389 52521.730469 95.080399 6395.53125 95.085876 86627.554688 97.101143 12669.716797 105.00058 8356.768555 105.070168 28110.066406 106.998573 10132.21875 107.085861 65004.757812 109.101372 61342.890625 112.44278 4833.083008 119.086143 35201.226562 120.080833 38250.449219 121.093613 4820.57666 121.101227 65795.195312 122.256126 5196.831543 123.116623 41990.523438 131.085281 7944.394043 133.100967 41626.023438 135.116684 85318.851562 136.024155 16875.306641 136.032822 11272.790039 136.04245 203233.1875 137.131989 19258.111328 138.090302 6093.771484 145.100891 15013.708984 147.116455 48708.089844 149.121155 9021.902344 149.132278 119668.132812 151.146591 6183.963379 159.11615 15018.638672 161.131897 65754.929688 163.147751 60611.621094 173.131943 15547.432617 175.147659 92564.890625 177.163284 26907.925781 187.147125 22025.976562 189.163574 99111.976562 201.163528 11934.104492 203.179016 60275.570312 213.163147 7959.67334 215.18013 27173.248047 217.194962 10711.313477 227.178513 7490.289062 227.63002 5627.45166 229.193939 16053.102539 259.240417 23504.523438 279.027008 5618.343262 283.212646 8666.001953 283.241333 91765.164062 285.256989 197048.546875 301.25415 5782.000977 327.429413 6646.262695 346.095367 6272.264648 374.338867 13291.93457 438.296173 266452.625 END IONS BEGIN IONS TITLE=CCMSLIB00017427507 PEPMASS=438.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=UIZFYEMUWFAEAL-KLIVRNJASA-N PUBMED=progesterone_b4.mzML:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427507 SCANS=1010 62.004379 4630.763672 62.267948 3973.445801 67.054962 5076.292969 69.070534 4088.417725 81.070412 39695.703125 82.878197 4463.262207 90.037651 14470.413086 91.054466 5452.284668 91.649223 4529.291504 92.552933 19934.503906 93.070267 18401.763672 95.085854 30453.878906 97.101517 7124.27002 105.000923 8941.871094 105.070007 16565.042969 107.085579 27805.556641 109.101471 22502.320312 119.08535 10597.754883 120.080872 34811.199219 121.10125 37386.789062 123.116837 13581.494141 133.100937 17403.681641 135.116623 40390.683594 136.025192 7855.839844 136.042404 222582.203125 136.052979 8017.051758 137.13237 7837.006836 145.101303 5997.463379 147.116714 25641.929688 149.132217 66603.765625 161.132156 39144.175781 161.843658 6037.033691 163.14772 28890.880859 166.377426 5495.287598 171.053101 4799.256348 173.132462 9521.073242 175.147446 47351.542969 177.163467 5212.810547 187.148422 9498.236328 189.163391 46493.386719 201.164337 8605.253906 203.179031 32870.632812 215.178558 7020.614258 217.193878 9154.753906 229.194977 8287.745117 259.241943 12352.151367 262.028656 5120.729492 283.240906 58405.050781 285.256683 108709.101562 323.764496 5773.573242 369.977325 5826.648438 420.325653 14891.689453 438.301147 222555.5625 438.35733 53319.617188 504.749146 5674.759766 817.32196 5946.193848 END IONS BEGIN IONS TITLE=CCMSLIB00017427508 PEPMASS=438.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Homocysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3S/c1-15(26-22(10-13-30)23(28)29)19-6-7-20-18-5-4-16-14-17(27)8-11-24(16,2)21(18)9-12-25(19,20)3/h15-22,26-27,30H,4-14H2,1-3H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=UIZFYEMUWFAEAL-KLIVRNJASA-N PUBMED=progesterone_b4.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427508 SCANS=1011 55.05484 4579.11084 67.054558 21934.099609 69.070229 6504.571289 75.480637 5481.343262 79.054451 19946.923828 81.070503 78332.953125 83.085632 22757.722656 85.70871 4584.05127 86.989769 6677.649414 87.465172 6023.296387 90.037163 14887.891602 91.054153 12571.673828 91.193161 4720.569824 92.5522 38675.988281 93.070236 51698.140625 95.085899 102021.523438 97.101257 10311.124023 102.340851 4762.137207 104.999924 8556.766602 105.070107 32431.873047 107.085732 66926.296875 109.101357 86085.242188 119.085587 41329.964844 120.080704 45644.332031 121.093483 6639.728027 121.101173 92573.515625 123.116882 52167.765625 123.461113 5328.875 127.311539 5089.626465 131.084595 9970.737305 133.100937 45266.117188 135.116714 97537.453125 136.042465 217496.84375 137.131332 20318.023438 140.244675 5459.543457 145.100693 12353.883789 147.10556 5971.399414 147.116425 70738.289062 149.121506 7569.071777 149.132339 125796.453125 150.135895 5375.114746 151.146362 6264.080566 157.100327 6027.612793 159.115433 16443.623047 161.132019 65493.738281 163.147873 88361.671875 165.16333 5589.734375 173.131332 15855.037109 175.147812 167698.6875 177.163284 37621.082031 181.444519 5802.138672 187.146835 6951.726562 189.163452 69380.6875 201.16246 16394.0 203.179153 81556.195312 215.177429 22491.642578 217.192932 15196.636719 227.177612 7150.859375 259.241333 32669.142578 283.240997 26412.779297 285.256836 232419.671875 303.264923 11985.509766 310.297882 5833.26416 420.324707 7932.839355 438.298035 393810.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017427509 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=QSZXOVOOLKCEBT-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427509 SCANS=1012 58.06588 12691.641602 62.647171 5013.865234 64.787354 3974.526367 67.054741 7314.567383 76.076302 88552.382812 79.054466 8593.896484 81.070351 39299.40625 83.086029 5997.495117 92.549522 20846.234375 93.070312 27879.277344 93.075089 5440.333496 95.085823 35941.332031 104.886292 4419.102051 105.070099 32274.894531 107.08577 48048.355469 109.101227 33363.332031 112.238274 4926.67627 117.069763 7017.969727 119.085419 39727.449219 121.101303 44440.621094 123.116699 11102.071289 124.990028 5005.463379 129.069611 5152.214355 131.08519 31981.773438 133.101151 77296.460938 135.116669 35210.546875 143.085327 10445.450195 144.09256 5189.428223 145.1008 47493.078125 147.116409 78715.054688 149.096283 7555.841797 149.132309 41397.726562 157.100845 21959.201172 159.116531 106007.742188 161.13205 51092.546875 163.147766 33526.816406 171.116562 14719.509766 173.132278 81298.257812 175.147766 36724.71875 177.163605 11445.966797 185.132141 21415.896484 187.148087 50599.8125 189.163406 12115.9375 199.14801 24388.378906 200.155457 20543.820312 201.163269 25517.265625 203.179108 18477.052734 213.16333 54920.726562 214.17009 6005.22998 215.179367 36362.863281 227.178757 81371.757812 243.210129 5463.532227 283.241333 226858.21875 301.25116 12351.298828 376.319977 1254353.0 415.235535 5616.874512 553.431885 6184.333008 719.206909 6542.814941 END IONS BEGIN IONS TITLE=CCMSLIB00017427510 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=QSZXOVOOLKCEBT-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427510 SCANS=1013 58.06583 39996.4375 67.054749 34879.425781 69.070442 19611.548828 72.690376 13102.822266 76.076347 268643.96875 79.054718 69626.359375 81.065529 36294.9375 81.070442 1021024.9375 81.07457 18252.005859 83.085938 19096.46875 85.952217 13766.506836 90.508377 15712.330078 91.05468 64453.398438 92.548866 54853.855469 92.555138 39846.875 93.070374 145409.390625 95.085983 173065.6875 97.10128 19723.78125 105.070122 168371.09375 107.085808 202562.71875 109.101433 143689.21875 117.069862 49030.820312 119.085693 154527.921875 121.101311 166927.875 123.116798 68686.695312 128.322662 16254.885742 131.085892 102029.960938 133.100967 205571.90625 135.11644 110006.882812 137.132584 19290.720703 143.085632 35515.78125 145.101044 143700.0625 147.116592 250767.4375 149.131851 136719.1875 157.100479 42551.097656 159.116592 247053.15625 161.132187 253111.265625 163.147232 88416.84375 171.116364 33663.480469 173.13208 253463.65625 175.14769 208321.265625 177.163116 23488.294922 185.13176 54974.804688 187.147873 215639.78125 189.163635 114599.601562 199.147568 87899.726562 200.155365 33556.902344 201.163589 150899.1875 201.503922 16783.220703 203.179047 46235.628906 213.163727 109365.40625 215.179138 119655.695312 217.19458 50978.828125 227.178696 110629.265625 241.193161 26277.445312 241.648575 16446.373047 257.225616 73845.296875 283.241364 1740874.75 283.273834 37065.503906 301.251953 268324.25 376.320129 1868946.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427511 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=QSZXOVOOLKCEBT-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427511 SCANS=1014 52.486401 7141.764648 58.065731 29679.667969 63.803871 8664.40918 67.054893 21377.824219 67.44503 9091.075195 72.580971 8823.219727 76.072128 10216.547852 76.076347 201094.53125 79.05481 21096.271484 81.065514 11290.56543 81.070427 416701.3125 83.086014 12976.992188 84.287956 8616.993164 91.054626 11933.869141 92.554337 28135.632812 93.070251 50134.304688 95.085854 96925.992188 105.070129 68653.8125 107.085838 98319.742188 109.101402 74562.085938 116.190826 8598.882812 119.08577 47643.269531 121.101257 94321.25 123.116524 34290.90625 131.085495 20554.757812 133.100891 66536.4375 135.11673 103847.476562 137.132767 12011.03418 143.085968 8141.911133 145.100906 50982.511719 147.116394 104402.242188 149.132416 94176.046875 157.100952 10706.626953 159.116409 90022.3125 161.132217 103552.257812 163.147705 75425.414062 171.116409 11970.675781 173.132355 105578.773438 175.147995 100300.421875 177.163696 12731.046875 185.132355 14417.838867 187.147949 115535.359375 189.163208 57575.355469 190.752136 9909.755859 191.142731 21643.863281 199.147919 18927.90625 201.163315 106606.789062 203.179001 15387.22168 213.163162 31415.089844 215.179199 38516.171875 217.195801 19003.890625 227.178406 58411.179688 241.195251 18204.587891 243.210068 10046.999023 246.079315 9952.331055 246.105911 9651.344727 257.225281 29415.630859 277.954529 10238.27832 283.241394 934026.25 283.274384 17478.322266 301.25235 127275.585938 376.320099 2168606.5 715.885742 12517.548828 719.237305 15812.383789 759.426147 9679.445312 END IONS BEGIN IONS TITLE=CCMSLIB00017427512 PEPMASS=376.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H41NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-17,19-22,25-26H,4-15H2,1-3H3/t16?,17?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=QSZXOVOOLKCEBT-XDTPEUKLSA-N PUBMED=progesterone_b4.mzML:scan:3876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427512 SCANS=1015 55.734779 3977.189697 55.915581 3395.4646 81.07032 12134.679688 84.326828 4641.634277 92.550194 16505.634766 95.086067 7575.048828 101.846367 4750.429199 109.101051 4916.90332 121.101341 8245.238281 123.116661 5336.339355 135.116562 9850.632812 149.132278 15940.155273 161.131424 7855.613281 163.147797 5529.731934 175.148041 13790.461914 177.163055 4840.22998 189.163712 20145.765625 203.17865 7825.963379 283.243652 4449.722656 284.224365 4671.679199 285.257172 66603.625 314.894928 4424.940918 END IONS BEGIN IONS TITLE=CCMSLIB00017427513 PEPMASS=377.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H44N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26-27H,4-15,25H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=QMTCISZTKGKKTL-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427513 SCANS=1016 54.556961 10020.705078 55.054958 11252.834961 55.573441 10551.055664 58.066002 231159.640625 67.05484 41432.585938 69.070419 11038.571289 73.813499 10405.737305 75.092361 209542.5625 75.696869 10083.902344 79.054817 18212.878906 81.070427 203300.15625 83.086029 53036.253906 87.82415 11630.486328 91.054543 25651.792969 92.551086 50762.765625 93.07029 88850.601562 94.336693 29837.511719 95.080482 21544.433594 95.085968 275365.78125 97.101509 24044.935547 105.07019 69475.046875 107.0858 162312.390625 109.101387 177615.015625 119.085571 76763.5625 121.101212 153334.703125 123.116692 101173.648438 133.100906 87276.375 135.116699 187489.203125 137.132278 42523.757812 141.467346 13252.286133 147.11673 123037.484375 149.132309 269355.96875 159.116241 13914.741211 161.132385 127520.179688 163.147751 141537.484375 173.132233 14109.787109 175.147995 198986.984375 177.16391 65657.859375 189.163406 139442.140625 203.179489 87984.445312 215.178955 16278.81543 229.194565 20903.599609 285.256378 84218.164062 286.017944 13745.212891 360.325348 514763.03125 377.196869 15553.508789 377.252594 46500.113281 377.351807 6944655.5 377.428528 29484.753906 377.451996 45759.371094 END IONS BEGIN IONS TITLE=CCMSLIB00017427514 PEPMASS=377.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=diaminopropane_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H44N2O/c1-16(26-14-4-13-25)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,26-27H,4-15,25H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=QMTCISZTKGKKTL-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427514 SCANS=1017 53.124771 17622.716797 55.593128 16770.226562 58.065971 277482.9375 62.109951 19980.896484 63.197578 20640.130859 63.200958 16831.597656 67.054764 76904.414062 68.020729 18222.505859 69.070343 18561.695312 72.562439 17904.941406 75.092339 179944.78125 79.054512 21360.064453 81.070473 257233.65625 83.086052 65086.28125 92.550789 81421.71875 93.070374 153274.1875 94.33651 29743.685547 95.085907 369817.75 97.101662 37321.835938 105.069946 66847.390625 107.08577 166523.359375 109.101318 223847.609375 112.471024 19709.072266 119.085602 59361.691406 121.10125 267654.125 123.116882 111592.210938 129.236282 19203.748047 133.101089 112253.570312 135.116608 246805.96875 137.132416 39184.753906 147.116425 130524.601562 149.132401 323373.5625 161.132141 146370.140625 163.147919 140672.8125 175.148102 258759.140625 177.163757 72118.851562 189.163391 148054.421875 201.164139 37779.570312 203.179626 110752.734375 215.178787 32541.34375 229.196106 28771.087891 259.242432 32473.845703 285.257507 117424.382812 360.28064 46554.730469 360.325226 834443.3125 377.252899 62826.445312 377.351807 8331428.5 END IONS BEGIN IONS TITLE=CCMSLIB00017427515 PEPMASS=433.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20-25,28,31H,5-17H2,1-4H3,(H,29,30)/t18?,20?,21-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=TXDOQMQTQLRIJM-KMIJFXQESA-N PUBMED=progesterone_b4.mzML:scan:1724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427515 SCANS=1018 60.04504 10706.185547 67.05484 25308.441406 68.251282 6906.634277 72.044884 27403.455078 72.081444 71117.398438 79.054489 10304.52832 81.070427 81934.195312 83.085991 26653.640625 92.549896 38507.78125 93.070412 52482.84375 95.080383 13909.666016 95.085922 125178.320312 97.101677 9990.150391 105.070213 24179.8125 107.08577 66840.859375 108.342613 13073.191406 109.101433 77267.210938 114.083237 18037.306641 114.091476 593895.3125 119.085426 37006.34375 121.101128 77050.992188 123.116737 51378.554688 131.110107 9393.769531 131.117752 369293.125 131.127914 14869.058594 133.1008 47142.4375 135.116699 100278.390625 137.132477 9429.808594 145.100388 13701.161133 147.116486 41127.871094 149.13237 77340.875 159.117081 14181.645508 161.131454 42644.574219 163.147766 49187.078125 173.131363 12832.657227 175.147888 74176.453125 177.163788 17093.365234 189.1642 32448.566406 201.163849 17467.480469 201.911636 8756.793945 203.178833 34215.382812 225.058395 10184.115234 285.257477 26827.970703 431.13385 9526.897461 433.256195 11531.37207 433.378204 2715749.75 433.537537 10724.603516 END IONS BEGIN IONS TITLE=CCMSLIB00017427516 PEPMASS=433.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=N-acetyl putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H48N2O2/c1-18(28-15-5-6-16-29-19(2)30)23-9-10-24-22-8-7-20-17-21(31)11-13-26(20,3)25(22)12-14-27(23,24)4/h18,20-25,28,31H,5-17H2,1-4H3,(H,29,30)/t18?,20?,21-,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=TXDOQMQTQLRIJM-KMIJFXQESA-N PUBMED=progesterone_b4.mzML:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427516 SCANS=1019 50.837151 20989.205078 55.05505 28295.251953 59.389648 23347.332031 67.054893 50311.289062 72.044868 73639.132812 72.081497 149518.71875 79.054657 32425.707031 81.070427 176186.15625 81.613403 30576.550781 83.085869 64628.589844 92.549248 107300.65625 93.070183 96325.203125 95.08596 216975.703125 105.070229 67879.265625 107.085548 149528.484375 109.101128 160784.578125 114.083328 42625.410156 114.09153 1325614.875 114.09774 22214.355469 114.099861 34644.097656 119.08535 74805.578125 121.101181 184338.796875 123.116676 88173.140625 131.117737 776453.5625 132.236298 25733.667969 133.100906 107398.34375 135.116638 192854.765625 135.601562 22999.339844 137.131866 34640.933594 147.116837 83674.492188 149.132309 252793.765625 149.399139 23698.761719 161.132019 87142.671875 163.147873 112701.664062 165.924255 27144.607422 175.147873 146889.296875 177.16391 26074.888672 189.163712 134377.4375 203.178482 59434.328125 209.614182 25590.775391 285.258301 48651.792969 374.343323 41356.144531 415.367798 271943.84375 433.256561 40248.765625 433.377991 6537364.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427517 PEPMASS=422.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NC(CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H39NO3S/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(13-29)22(27)28)8-10-23(15,2)20(17)9-11-24(18,19)3/h15-21,25,29H,4-13H2,1-3H3,(H,27,28)/t15?,16?,17-,18+,19-,20-,21?,23-,24+/m0/s1 INCHIAUX=GETRQISOZAOKSM-RNVOAAORSA-N PUBMED=progesterone_b4.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427517 SCANS=1020 61.010231 30790.068359 61.013569 9434.792969 66.69239 4735.476074 67.053886 6939.639648 75.026001 11687.158203 79.02095 6877.344727 79.054001 6443.850586 81.069061 62062.347656 81.074257 9042.736328 82.601997 4426.38916 83.085091 8014.419922 91.053787 5859.286133 92.55278 24986.845703 93.068901 31905.904297 95.084473 45826.410156 97.100327 11119.209961 102.047783 5408.140137 102.228561 5510.105957 104.051598 51904.917969 105.068703 41515.257812 107.084152 38757.621094 108.046913 14064.521484 109.099823 48721.988281 117.068748 13406.132812 119.084084 52560.824219 121.099518 63094.796875 122.025429 18910.902344 123.115143 29920.181641 131.085358 37468.121094 133.100998 89653.8125 135.11496 42445.914062 137.095245 6017.313477 137.13089 11785.645508 139.821762 5934.770508 143.083572 16449.054688 145.100952 61110.269531 147.116501 123429.757812 147.127304 5092.671387 149.094269 16472.287109 149.132202 51928.566406 157.099548 19652.027344 159.116577 116119.484375 160.202682 5120.207031 161.132248 65042.730469 163.147644 50184.027344 171.115036 20349.130859 173.132324 88179.578125 175.147797 38877.472656 177.162201 16078.775391 185.130829 23097.619141 187.147781 73566.140625 189.161987 16952.529297 191.178513 7621.473145 199.148056 34361.53125 200.154419 14243.609375 201.163101 43915.242188 202.16954 7674.851074 203.178528 14419.866211 213.163177 66751.328125 214.169846 7332.923828 215.178528 32864.894531 217.193726 9168.310547 227.178528 62065.917969 239.177917 9122.835938 241.19548 26163.431641 254.202393 12198.773438 255.208923 7225.67627 269.224945 6383.04541 272.211273 12856.972656 283.209717 9727.959961 283.241241 240356.734375 297.256531 97804.78125 301.250885 17988.007812 315.266968 6627.578125 326.282837 9070.912109 344.295135 28224.166016 358.309326 760819.6875 368.585419 6214.311035 404.298309 72324.1875 422.308411 1685265.875 585.041992 7573.114258 END IONS BEGIN IONS TITLE=CCMSLIB00017427518 PEPMASS=378.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=UGTKBLXBTMTJHX-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427518 SCANS=1021 58.065819 18985.486328 64.864517 4487.605957 67.054771 15283.674805 76.07637 89219.757812 79.054741 12505.037109 79.508507 4370.918945 80.216316 4331.085449 80.728683 4596.723145 81.070396 66760.257812 83.086052 11518.708984 85.238899 4349.397461 91.054497 9438.704102 92.551964 29208.082031 93.070297 37743.78125 95.080421 7154.731445 95.085953 107122.09375 97.101273 7732.324219 105.069862 19317.679688 107.085693 61743.054688 109.101448 70193.25 119.085602 28138.589844 121.101173 86173.007812 123.116707 45106.449219 133.100952 41461.09375 135.107437 8658.287109 135.116684 104846.140625 137.132248 11525.099609 143.001511 4913.312988 147.11673 52402.769531 149.132217 92308.960938 153.001099 4670.240723 159.116943 11536.943359 161.132172 59478.0 163.147736 50413.015625 163.884155 4983.421387 165.162659 5721.035645 173.131332 7758.546875 175.147827 92712.40625 177.163422 36122.964844 187.148254 8641.833984 189.163513 49594.265625 191.17894 17401.091797 201.162933 18358.214844 203.179276 36573.613281 204.969498 4951.066406 215.17897 18209.271484 217.193985 5870.491211 229.194138 14896.234375 239.213898 5384.34668 282.566498 5034.696777 285.25705 65579.15625 303.263672 6724.427246 378.335541 1481510.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427519 PEPMASS=378.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=UGTKBLXBTMTJHX-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427519 SCANS=1022 55.05508 45678.609375 55.171539 15663.577148 58.06596 165457.90625 61.732811 13769.379883 67.051941 14014.381836 67.054993 133816.15625 69.070511 45183.773438 69.588829 14675.689453 71.320442 13829.498047 76.07634 861397.3125 79.054878 96035.8125 81.070473 493384.59375 83.086067 134731.265625 91.054573 65085.953125 92.550697 101764.875 93.070396 259141.0625 94.582588 39540.710938 95.079689 19013.638672 95.085899 668794.0 97.101486 65614.296875 105.07016 163953.9375 107.079102 33445.535156 107.085823 388877.625 107.092712 11038.333984 109.094276 36146.398438 109.101341 463408.28125 119.085587 206470.28125 121.101212 422446.0625 121.332062 15628.242188 123.116783 273250.9375 131.085236 35680.667969 133.101151 235487.796875 135.116699 500417.46875 137.132339 88405.789062 145.100998 70345.039062 147.116684 288794.78125 149.132309 688772.5 149.144394 28518.896484 151.147369 24112.501953 159.116241 62244.367188 161.132202 371277.78125 163.13623 12941.102539 163.147842 409389.96875 173.132004 60586.957031 175.14798 528763.8125 177.163391 139649.28125 187.147949 68137.257812 189.163452 432453.0625 201.163055 66306.46875 203.178818 255842.875 213.164062 21112.658203 215.179321 103890.960938 217.194702 77810.289062 227.179031 22020.279297 229.195251 86829.296875 259.241882 73329.867188 277.484222 23256.357422 283.241425 75817.101562 285.257172 383939.875 368.123444 17124.107422 378.205414 27787.679688 378.335693 10785776.0 378.435272 80385.085938 378.463715 25101.572266 END IONS BEGIN IONS TITLE=CCMSLIB00017427520 PEPMASS=378.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=proanolamine_Pregnanolone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C24H43NO2/c1-16(25-13-4-14-26)20-7-8-21-19-6-5-17-15-18(27)9-11-23(17,2)22(19)10-12-24(20,21)3/h16-22,25-27H,4-15H2,1-3H3/t16?,17?,18-,19+,20-,21+,22+,23+,24-/m1/s1 INCHIAUX=UGTKBLXBTMTJHX-JDSQINEQSA-N PUBMED=progesterone_b4.mzML:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427520 SCANS=1023 54.414268 39003.191406 55.054951 81756.210938 58.06332 64555.417969 58.065929 748301.0625 67.054871 248028.84375 68.866333 58296.832031 69.070503 77996.546875 69.462448 45679.269531 76.07634 2565288.25 77.02787 45935.785156 78.674789 56295.472656 79.054733 145396.8125 81.070412 890226.125 83.086151 255749.03125 91.054588 90373.632812 92.55323 259588.0 92.768028 55378.621094 93.070297 482948.9375 94.582581 154951.078125 95.085953 1369345.75 95.438553 65520.625 97.101501 82607.929688 105.070053 264771.46875 107.08577 687243.4375 109.101448 728822.4375 118.57637 46332.6875 119.085587 406907.34375 121.101181 840513.4375 123.116783 559955.125 130.214279 55969.421875 133.101227 399078.21875 135.116684 950585.4375 135.883545 50799.996094 137.132172 162371.65625 145.100723 88624.929688 147.116714 419417.9375 149.120987 92507.601562 149.132355 1325370.0 159.116806 112138.976562 161.132339 630304.9375 163.147797 632014.6875 165.821167 59539.96875 173.131744 135623.59375 175.14769 853521.0 177.163818 300878.21875 187.148102 58291.21875 189.163452 689457.1875 201.163452 100271.625 203.179031 484275.0 215.179276 93936.507812 217.19577 68395.453125 217.517654 59843.636719 229.194687 149361.96875 246.220779 54195.796875 259.240967 138223.703125 285.25647 536322.0 351.035767 72969.125 378.235138 198589.59375 378.258881 92296.296875 378.335754 29020366.0 378.435425 216256.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017427521 PEPMASS=406.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-21,26-27H,6-14H2,1-5H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,24+,25-/m1/s1 INCHIAUX=AYLTUVJJZWIECE-IWUPBMPRSA-N PUBMED=progesterone_b4.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427521 SCANS=1024 62.549519 4731.688965 70.878403 4235.022949 72.078003 4082.198486 72.081512 65266.632812 72.103867 4055.080566 73.084908 10822.525391 81.070297 10621.513672 82.729683 4323.022949 86.096931 21858.904297 88.076202 63091.917969 88.444733 4292.941406 92.55085 24334.804688 93.070511 8991.317383 95.086052 11229.662109 103.887413 5449.086426 105.06958 9150.322266 107.085732 13061.640625 109.101311 5268.061523 116.107117 17853.335938 119.085274 7811.630859 121.10112 10354.258789 131.085037 7863.791992 131.149368 4620.414551 133.100723 13908.605469 135.116547 10866.081055 145.101273 14969.796875 146.89917 4775.352051 147.116669 22455.220703 150.561188 4589.105469 153.207565 4689.013184 156.832108 4969.845215 159.11676 15930.830078 161.131638 12061.333008 175.712814 5470.241699 176.474594 4405.54834 185.132751 7404.297363 187.14798 10590.147461 199.147919 8419.609375 230.593018 5508.651367 253.193512 8357.860352 295.238708 5191.101074 361.329681 6624.298828 388.320099 675260.5 388.881012 6357.009277 389.359467 78848.148438 395.591217 5658.712891 406.278564 5062.983398 406.330383 298450.09375 406.386353 248998.0 462.769348 5198.746094 505.105957 5334.834961 656.169983 5581.211426 798.459106 5972.111328 840.28241 6470.013672 END IONS BEGIN IONS TITLE=CCMSLIB00017427522 PEPMASS=406.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H43NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-21,26-27H,6-14H2,1-5H3,(H,28,29)/t15?,16?,17-,18+,19-,20+,21+,24+,25-/m1/s1 INCHIAUX=AYLTUVJJZWIECE-IWUPBMPRSA-N PUBMED=progesterone_b4.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427522 SCANS=1025 60.42889 3958.491943 65.876106 4340.629883 70.139259 4472.105957 70.292023 4830.538086 72.081482 13837.952148 81.070427 6834.334473 88.076202 10269.999023 89.735191 4421.073242 92.548286 7341.558105 92.554268 14039.165039 93.070427 8593.305664 95.085869 8159.756836 105.070419 4672.522461 105.394669 4796.223145 107.0858 6862.436523 109.101433 7748.075684 119.08609 8799.145508 121.101112 11511.671875 123.116592 5497.852539 133.101257 11834.106445 135.116745 13639.317383 147.116943 14333.52832 149.133026 5471.553711 157.101639 5722.292969 159.116867 11087.665039 161.132385 12932.823242 166.068985 5008.094238 173.13266 7501.321777 183.407761 5507.220215 185.132309 10782.669922 191.143585 7002.109375 201.164597 10409.486328 255.210297 7234.629883 263.741577 4909.668457 295.240479 9132.52832 313.25415 9883.608398 388.320343 95522.179688 389.361664 16689.193359 406.331909 317578.78125 406.386932 54435.992188 END IONS BEGIN IONS TITLE=CCMSLIB00017427523 PEPMASS=464.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 INCHIAUX=KAIFOTPPHAYOSA-XCNNHLJPSA-N PUBMED=progesterone_b4.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427523 SCANS=1026 51.590759 13422.456055 55.054939 14011.796875 56.599018 4878.26123 67.054932 31668.615234 69.07048 13289.525391 73.011292 66449.375 79.054802 58715.734375 81.070412 136225.375 83.085907 27341.048828 91.054939 32353.992188 91.68602 5555.983887 92.550537 25649.927734 93.065193 7701.067383 93.070427 89888.445312 95.085907 206017.28125 97.101501 24107.125 105.070099 60400.890625 107.085747 124184.429688 109.101379 171202.859375 119.085571 77456.765625 121.10125 175669.078125 123.116882 89807.078125 127.430794 6413.447754 131.085358 9538.966797 133.100922 98691.15625 135.106094 8125.249023 135.116684 290389.5625 137.132278 27460.28125 141.438522 5353.661133 145.019699 11906.352539 145.031586 337823.34375 145.100754 20785.300781 147.116577 155731.15625 149.132355 116891.328125 151.148209 14396.748047 159.116714 24290.236328 161.132172 141041.34375 162.044281 5598.387695 162.05809 212782.875 163.147781 111530.90625 165.163925 51903.480469 166.391998 5117.365234 170.146423 5641.796875 173.132156 19778.191406 175.147903 129852.851562 175.163071 7015.393555 177.163544 97578.648438 187.147903 25762.599609 189.15097 3859.039551 189.163467 178265.09375 191.179047 79145.03125 201.164032 33563.363281 203.17923 77280.085938 215.178925 47667.667969 217.195251 24862.570312 223.195724 5917.148926 229.195755 39605.074219 243.210709 9657.833008 283.241241 11026.727539 285.256958 328463.46875 303.26712 37044.894531 437.310516 7177.628906 464.318604 280624.09375 464.384918 10755.236328 END IONS BEGIN IONS TITLE=CCMSLIB00017427524 PEPMASS=464.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 INCHIAUX=KAIFOTPPHAYOSA-XCNNHLJPSA-N PUBMED=progesterone_b4.mzML:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427524 SCANS=1027 51.588242 231443.203125 51.590809 1066414.625 53.17569 101014.179688 53.687321 85887.390625 55.054939 339821.6875 62.768051 97859.539062 67.055038 1068517.25 69.070381 359817.96875 72.761543 105797.109375 73.007156 254389.453125 73.011337 6498005.0 73.453568 116197.476562 73.911057 87020.945312 76.287514 96569.828125 79.054817 739642.875 81.070488 4020479.5 83.086052 1321661.125 83.756859 112792.617188 91.054878 685902.6875 92.55127 658175.125 93.070267 2496911.5 95.085922 5198746.5 95.090637 100226.820312 95.092102 144837.359375 97.101707 690940.9375 105.070099 1261685.875 107.085823 3597528.0 107.09333 170314.609375 109.10144 2963406.75 111.117027 163782.1875 119.085609 1901743.0 120.011017 184738.296875 121.101257 3836026.0 123.11692 2064417.75 131.085632 237875.8125 133.101135 2002086.125 135.116714 4505239.0 135.127335 192571.859375 137.132278 775369.125 145.031601 24389262.0 145.100616 353662.65625 146.108292 108905.445312 147.116592 2374219.0 149.132324 6776850.0 149.144531 220690.390625 151.147964 290508.5 159.116226 432400.90625 161.132156 3199593.25 162.044098 188412.1875 162.058044 7319448.5 162.071976 191347.203125 163.134979 232826.1875 163.147827 3215529.0 173.132477 408454.1875 175.147903 4583617.5 175.163193 198580.34375 177.163605 1557797.625 187.148132 382499.09375 189.163483 3613356.75 191.179764 136207.09375 201.164124 441372.4375 203.179153 2585612.0 215.179047 740213.125 217.195068 279560.5625 223.240936 139676.0 229.195099 783408.375 243.210587 230783.453125 259.241333 698791.75 285.256989 5691612.0 320.294373 572037.3125 385.115997 139717.3125 390.298798 172391.71875 464.31839 20875080.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427525 PEPMASS=464.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 INCHIAUX=KAIFOTPPHAYOSA-XCNNHLJPSA-N PUBMED=progesterone_b4.mzML:scan:2385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427525 SCANS=1028 50.573189 51257.546875 51.59079 505922.875 55.055 88354.789062 58.80209 59001.0625 59.67387 55275.574219 59.94054 55198.886719 63.180401 50879.097656 64.870087 52833.617188 67.05497 477769.53125 67.619392 58857.667969 69.070511 118801.945312 73.011337 1885428.0 79.01387 63958.972656 79.054718 255487.421875 81.065582 62508.445312 81.07045 1832862.25 81.074677 38155.332031 83.086166 432083.125 91.054657 237518.46875 92.547974 134600.796875 92.554176 219352.296875 93.070267 1196297.5 95.079727 80803.585938 95.085922 2323480.5 95.091049 43843.167969 95.092133 77118.375 97.101509 229343.1875 105.070229 679610.5 107.085831 1343666.875 109.101387 1422581.375 119.085602 828838.125 121.093262 127111.875 121.101334 1701020.125 123.116722 894380.75 133.101151 719260.4375 135.106308 68782.203125 135.116699 2092171.375 137.132782 423245.9375 145.03157 8871810.0 145.101028 126372.617188 147.08989 73692.492188 147.116577 1209396.875 149.132309 3057314.75 149.14444 141615.703125 151.148087 121457.59375 159.116776 121434.507812 161.132248 1370750.5 162.044373 74447.460938 162.05806 3403056.25 162.07193 99708.328125 163.147797 1525178.5 173.132233 126742.710938 175.147888 2276758.25 177.163528 684544.75 186.11824 82116.875 187.14743 113323.09375 189.146042 86264.117188 189.150543 51501.558594 189.163391 2202200.25 201.163254 178344.84375 203.179092 1233385.625 209.086777 70008.84375 215.178314 322110.8125 217.195114 132846.078125 229.194336 340944.625 259.241272 366410.53125 285.256989 3000818.0 320.294525 204422.59375 347.466156 66483.875 464.318359 9809020.0 481.097992 86807.890625 END IONS BEGIN IONS TITLE=CCMSLIB00017427526 PEPMASS=486.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=s-allyl cysteine_Pregnanolone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O INCHI=InChI=1S/C27H45NO3S/c1-5-14-32-16-24(25(30)31)28-17(2)21-8-9-22-20-7-6-18-15-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h5,17-24,28-29H,1,6-16H2,2-4H3,(H,30,31)/t17?,18?,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 INCHIAUX=KAIFOTPPHAYOSA-XCNNHLJPSA-N PUBMED=progesterone_b4.mzML:scan:2372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427526 SCANS=1029 52.1959 4387.56543 54.033249 34562.179688 62.965191 4300.583984 79.637199 4822.61377 92.548279 10793.128906 92.553947 16550.285156 95.010422 7175.498047 109.34874 5417.12793 139.018494 8916.533203 167.013382 180359.90625 184.039688 33143.285156 316.662659 5625.276855 343.754578 5225.482422 429.317413 6031.095215 462.346344 5824.693848 486.300171 713375.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427527 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=alpha-Methylalanine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H41NO3/c1-15(26-23(2,3)22(28)29)19-8-9-20-18-7-6-16-14-17(27)10-12-24(16,4)21(18)11-13-25(19,20)5/h15-16,18-21,26H,6-14H2,1-5H3,(H,28,29)/t15?,16?,18-,19+,20-,21-,24-,25+/m0/s1 INCHIAUX=MIWNSWHXGKIXNP-LLTGZIPPSA-N PUBMED=progesterone_b4.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427527 SCANS=1030 57.075779 3885.310303 58.120548 4311.413574 62.542782 3891.155273 67.055038 10039.676758 72.081512 67804.554688 72.869614 5058.658203 73.084869 9986.893555 76.076286 14311.698242 78.928688 4770.904297 79.054947 9226.241211 81.070442 14752.87793 83.086143 5903.271484 88.076279 10676.105469 91.054573 5997.494141 92.553093 17395.494141 93.070343 17781.767578 95.085793 22126.681641 105.070183 29332.136719 107.085648 29411.369141 109.101463 13796.670898 117.069923 8884.017578 119.085838 22281.552734 121.101349 21634.144531 123.080017 5930.378906 128.239365 5056.187012 129.070572 9093.375 131.085342 28800.046875 133.101303 50118.46875 135.117111 17233.740234 141.06871 5299.746582 143.085617 25799.351562 145.101303 27405.625 147.116608 70702.992188 148.120667 5538.225586 149.132553 13074.470703 151.111267 8228.135742 154.123352 7789.522949 157.101135 22736.082031 159.116577 50777.941406 161.131973 25194.5 169.101624 7603.27002 171.11647 14499.349609 173.131958 37904.183594 175.147888 13805.318359 181.102219 5575.54834 183.116379 13393.287109 185.132416 35514.050781 187.148376 16140.804688 196.121124 4964.4375 197.132721 11841.762695 199.147964 18079.013672 201.127792 10560.772461 201.162872 5865.344238 203.1436 9384.65332 209.132935 6970.072266 211.147736 10690.919922 213.164719 16209.135742 223.146347 6365.588867 225.164154 12776.175781 227.178741 8199.683594 229.158386 6579.643555 237.164322 11946.611328 251.181381 5675.684082 253.172592 5607.705566 253.194397 31167.099609 265.194641 13578.609375 281.226044 10057.995117 283.240631 8007.347656 284.24649 22026.625 293.224976 40248.210938 311.236664 80982.007812 329.247681 11990.679688 381.63446 5817.513184 386.305878 18018.691406 387.344238 39027.394531 404.269867 16306.768555 404.316315 1091385.5 404.370758 217986.25 517.815063 5946.313477 833.712646 8035.68457 834.062805 5910.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017427528 PEPMASS=378.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NOS/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-26)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=JTTWKFBHUPVMCE-BDHKIMRESA-N PUBMED=progesterone_b4.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427528 SCANS=1031 55.05497 9760.707031 58.065762 6183.111816 60.4137 4878.041504 61.011219 4404.904785 64.760269 4536.900879 67.054848 10692.475586 69.070572 8614.445312 71.996498 4626.47168 76.076401 52331.199219 78.037773 31058.996094 79.05468 16322.301758 80.564331 4279.969238 81.070419 81374.570312 83.086113 15836.856445 89.442146 5013.066895 90.771927 4419.595703 91.054558 21564.373047 92.547768 9294.107422 92.554359 21706.242188 93.070374 39732.613281 95.085892 87421.796875 97.101418 15535.634766 102.242607 5456.872559 105.035927 4935.588379 105.070198 55554.476562 107.085762 78563.53125 109.101402 65856.445312 111.116928 6205.332031 112.614868 5200.704102 117.069893 19439.335938 119.085426 67649.171875 121.101227 104991.4375 123.116791 38752.664062 131.085678 49075.820312 133.101028 122495.484375 135.116684 85602.273438 137.131973 14054.201172 143.085083 7240.029297 145.101074 52372.695312 147.116638 137696.8125 149.09552 14621.837891 149.120926 9959.893555 149.132309 114417.71875 151.111664 15212.519531 151.148468 7630.214844 157.100845 20680.007812 159.116653 165546.03125 159.570358 5549.071289 161.097 5362.271484 161.132233 96588.242188 163.147812 89909.53125 165.163391 7277.234863 171.116745 19652.955078 173.132187 124779.90625 175.147797 83116.195312 177.163422 25959.199219 185.132065 37848.804688 186.140244 8109.552734 187.147934 77829.859375 189.163055 36400.851562 191.17952 5375.212402 199.148422 31501.080078 200.15535 27406.220703 201.163406 49202.859375 203.179138 45570.59375 213.163406 66318.210938 214.171371 5948.47998 215.179123 52319.265625 217.194275 5411.175293 227.17897 111038.070312 229.195877 6251.386719 241.194611 9031.626953 255.209305 12740.592773 257.223877 7579.182129 272.653839 5663.642578 283.241272 464821.46875 283.273651 12232.992188 285.256439 30415.052734 301.251068 30743.798828 378.281372 816849.375 378.335114 925010.5 773.416016 6245.699219 END IONS BEGIN IONS TITLE=CCMSLIB00017427529 PEPMASS=378.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Cysteamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(NCCS)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C23H39NOS/c1-15(25)19-6-7-20-18-5-4-16-14-17(24-12-13-26)8-10-22(16,2)21(18)9-11-23(19,20)3/h16-21,24,26H,4-14H2,1-3H3/t16?,17?,18-,19+,20-,21-,22-,23+/m0/s1 INCHIAUX=JTTWKFBHUPVMCE-BDHKIMRESA-N PUBMED=progesterone_b4.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427529 SCANS=1032 55.054951 23356.988281 58.06596 86631.867188 58.906151 11916.152344 67.054787 53605.933594 69.070427 22292.167969 76.072128 29937.197266 76.076347 616182.3125 79.054863 25769.863281 81.070442 316973.5625 83.086113 96276.664062 91.054489 24845.25 92.547577 31825.960938 92.553772 47597.296875 93.070312 145259.921875 94.582512 24441.84375 95.085983 397056.75 97.101402 44706.609375 105.070061 63976.535156 107.0858 182289.140625 109.101418 253418.109375 119.085899 88272.851562 121.101273 296332.40625 123.116814 176749.546875 133.100998 151734.9375 135.116714 308072.6875 137.132278 61319.296875 145.10054 27027.890625 147.116623 191836.296875 149.13237 525214.6875 149.144516 24356.613281 151.147781 21956.730469 153.225388 13472.180664 159.116714 36089.761719 161.13208 274443.8125 163.147842 289582.375 173.132492 30093.648438 175.147858 425353.03125 177.163528 102479.890625 187.148163 28304.701172 189.163391 296826.40625 191.17923 15804.041992 201.163437 51815.820312 203.17897 212095.953125 215.179291 62973.210938 217.194717 39577.855469 218.225281 15444.796875 229.193787 71922.023438 243.210373 19548.335938 259.242493 57204.972656 283.240784 84037.898438 285.25705 277916.25 372.461212 16806.017578 378.234924 79434.367188 378.25946 26617.894531 378.335785 11561026.0 378.41626 66790.90625 378.436035 88717.507812 515.299805 14338.03125 614.248108 18552.318359 678.873169 16181.822266 777.566223 18977.876953 END IONS BEGIN IONS TITLE=CCMSLIB00017427530 PEPMASS=392.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C24H41NOS/c1-16(26)20-7-8-21-19-6-5-17-15-18(25-13-14-27-4)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25H,5-15H2,1-4H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=XEOMQPXDBDFKDR-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427530 SCANS=1033 55.054932 63909.886719 57.070759 33012.265625 58.065788 129103.125 67.054909 150173.984375 69.070549 160634.59375 75.026962 2226788.25 76.076286 282898.8125 79.054741 169000.59375 81.070511 682203.375 83.086128 153101.546875 88.018097 28474.722656 91.054733 145046.09375 92.053322 329339.5625 92.552521 131070.632812 93.070328 504749.5625 95.085953 818370.5625 97.101822 171742.453125 98.085747 32498.003906 98.230583 32403.580078 105.070137 530844.75 107.0858 1015969.25 107.091599 21846.21875 107.093132 37496.460938 109.101349 785492.3125 111.117332 43735.59375 117.069931 129388.390625 119.085632 692796.875 121.101189 821368.8125 123.116852 369607.75 129.069672 40557.277344 131.085266 396234.78125 133.101089 974543.5 135.116653 852136.5 137.096115 39141.671875 137.13237 179648.953125 143.085556 109523.5625 145.101028 535778.875 147.116653 1201846.625 147.128464 51885.660156 149.095551 107102.0625 149.132294 720156.9375 151.111404 109740.703125 151.1474 72706.375 157.100647 203653.703125 159.116547 1103685.875 161.132217 969457.75 163.147797 471538.59375 165.163956 40906.8125 171.116501 145642.046875 173.132248 893729.8125 175.14801 472345.40625 177.163498 211470.171875 181.798462 33866.332031 185.132339 325528.28125 186.140045 46892.417969 187.147797 533147.4375 189.162994 311207.5625 191.179306 155941.390625 199.147995 302713.75 200.155365 218832.125 201.163239 400519.125 203.179184 327374.375 205.194656 129571.632812 213.163269 406910.8125 214.170486 52000.925781 215.178772 326167.3125 217.194885 96400.492188 227.178909 797129.875 229.195084 72952.382812 241.196716 63566.3125 243.2099 42910.960938 255.210938 55205.0 257.226074 77421.84375 259.116211 29452.53125 283.208954 64083.363281 283.241455 2446646.5 299.272095 94899.101562 301.251129 116415.09375 392.24411 140022.0625 392.29718 7280840.0 392.351135 19320498.0 392.455994 138987.4375 429.833771 40642.890625 484.080109 41192.417969 675.150513 37781.875 END IONS BEGIN IONS TITLE=CCMSLIB00017427531 PEPMASS=392.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Methylthioethylamine_dihydroprogesteron (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 INCHI=InChI=1S/C24H41NOS/c1-16(26)20-7-8-21-19-6-5-17-15-18(25-13-14-27-4)9-11-23(17,2)22(19)10-12-24(20,21)3/h17-22,25H,5-15H2,1-4H3/t17?,18?,19-,20+,21-,22-,23-,24+/m0/s1 INCHIAUX=XEOMQPXDBDFKDR-WSUXTEATSA-N PUBMED=progesterone_b4.mzML:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427531 SCANS=1034 57.925091 16685.708984 61.163189 20784.271484 67.054916 49962.183594 69.062111 19402.203125 75.026947 2203647.0 75.030441 28942.503906 75.033203 32948.464844 76.076111 25786.927734 79.054909 53970.113281 81.065514 26008.099609 81.07045 1280344.75 81.073967 30821.0 83.086166 46626.648438 84.802818 23448.408203 85.064972 26448.972656 91.054573 37667.332031 92.053421 157989.84375 92.553177 126425.882812 93.070389 189725.78125 95.085869 241544.640625 97.101334 51675.363281 105.070084 137017.078125 107.085831 166018.078125 109.101334 196718.21875 119.085854 128759.734375 121.10099 220343.71875 123.116898 92570.53125 131.085739 94551.96875 133.100952 191881.875 135.116623 262554.5625 145.100708 169254.09375 147.116608 252586.0 149.132278 216655.953125 155.084961 23610.337891 157.100815 27261.595703 159.116348 198758.984375 161.13237 231687.46875 163.148087 120701.8125 164.551132 26937.050781 173.132721 221519.59375 175.147614 237039.78125 177.163635 53348.710938 187.147766 332874.84375 189.163208 209763.25 191.143875 52177.011719 191.177948 31203.296875 199.149002 56726.636719 201.163223 230775.125 203.180176 77645.398438 213.163788 86635.125 215.179504 100896.367188 217.195068 82781.523438 227.177887 140394.96875 238.240891 22326.691406 240.001755 22092.576172 241.194977 64289.46875 255.210861 32837.375 257.226501 69798.414062 283.215179 38732.214844 283.241333 2729222.75 285.258789 27997.066406 301.251343 368288.6875 344.292755 28459.859375 392.298248 4353940.0 392.351166 778663.875 394.769135 25162.591797 444.656738 25228.869141 END IONS BEGIN IONS TITLE=CCMSLIB00017427532 PEPMASS=391.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1 INCHIAUX=NRWXOVQKADBHNU-RCBCJPCASA-N PUBMED=progesterone_b4.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427532 SCANS=1035 51.551411 4021.026611 55.7197 4175.249023 56.665401 3459.733154 58.341202 4987.354004 59.478451 4030.546875 60.231178 3547.415771 72.081482 162845.1875 72.087486 4712.288086 81.070557 22511.765625 88.021797 4902.22998 92.553757 20728.748047 93.070663 8799.195312 95.085716 25569.980469 105.069893 5004.420898 107.085739 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isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1 INCHIAUX=NRWXOVQKADBHNU-RCBCJPCASA-N PUBMED=progesterone_b4.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427533 SCANS=1036 51.066101 10353.454102 51.523701 9846.367188 58.0658 18913.707031 67.054893 34273.125 67.214417 12706.170898 72.077347 32779.015625 72.081451 1059137.875 72.084892 11319.912109 72.085693 16905.363281 78.654663 12995.334961 79.054489 22944.728516 81.066513 14297.716797 81.07045 112804.59375 83.086243 32759.671875 87.604172 14498.115234 89.107643 57735.921875 91.276253 15045.953125 92.552963 58677.53125 93.070251 59416.984375 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY NAME=Putrescine_Pregnanolone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H46N2O/c1-17(27-15-5-4-14-26)21-8-9-22-20-7-6-18-16-19(28)10-12-24(18,2)23(20)11-13-25(21,22)3/h17-23,27-28H,4-16,26H2,1-3H3/t17?,18?,19-,20+,21-,22+,23+,24+,25-/m1/s1 INCHIAUX=NRWXOVQKADBHNU-RCBCJPCASA-N PUBMED=progesterone_b4.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-BILE-ACIDS-LIBRARY:accession:CCMSLIB00017427534 SCANS=1037 51.483009 19551.736328 55.055069 46059.746094 58.06591 48260.164062 59.040741 22054.054688 61.27158 19889.800781 66.08828 21647.185547 67.054932 74735.570312 69.070641 36683.867188 72.081482 4281478.0 73.581467 25211.626953 79.055008 64072.761719 81.07045 341547.90625 83.086128 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