BEGIN IONS TITLE=CCMSLIB00017427535 PEPMASS=394.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=Linoleoyl chloride_6-amino-n-carproic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCC(=O)O INCHI=InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24(27)28/h6-7,9-10H,2-5,8,11-22H2,1H3,(H,25,26)(H,27,28)/b7-6-,10-9- INCHIAUX=VNTXZLRVFDZUCN-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427535 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427535 SCANS=1 55.054604 912.980591 57.070583 293.647766 65.037933 125.242699 67.054482 6604.719238 67.057755 86.912354 68.049301 809.772827 69.069992 7764.424316 71.048882 296.567139 71.085777 587.719971 73.064705 639.169495 77.038567 2197.570068 79.05423 12793.919922 81.057899 182.077133 81.06987 9035.930664 83.049721 289.070221 83.085312 1446.787476 85.103149 176.580444 86.096802 1635.436035 91.054062 2502.370605 93.070374 3178.201904 95.08567 9552.22168 96.081154 13350.280273 97.065056 7757.746582 97.101562 658.330933 99.080177 433.235443 105.070152 1308.731934 107.070351 111.807602 107.085472 2973.491943 109.101196 4596.188965 111.11647 350.818207 113.745697 90.017044 113.751808 132.238647 113.811394 127.327934 113.852341 140.60878 113.907883 212.073074 113.980415 209.242706 114.018761 150.25589 114.030472 348.628571 114.047676 178.587677 114.054092 310.491272 114.062508 411.76532 114.068695 746.114014 114.083176 5673.012695 114.091423 995918.125 114.104706 50093.910156 114.267052 423.744843 114.316696 103.327934 114.329346 435.489471 114.373901 3597.175781 114.383224 3765.853027 114.477173 78.276794 114.629745 116.978905 115.075478 2084.159424 115.084648 151.04303 116.111488 83.85553 119.083923 1024.775879 121.101692 2035.595215 123.116341 2377.839844 124.109604 100.561691 130.085831 328.558472 131.086136 307.759033 132.086899 83.578735 132.101562 40480.167969 132.118454 98.038147 133.083862 428.054901 133.099777 1654.612061 137.131516 1156.424072 145.101868 141.340927 147.117188 1212.44397 149.132263 1235.880615 151.111023 206.238647 151.1483 607.018982 153.125443 84.237061 161.132233 1866.757446 163.14711 1295.261841 165.165543 110.293839 167.143448 213.004898 175.147537 1129.179932 177.113464 109.751572 177.162827 332.788177 179.179123 399.149506 189.163635 371.822266 192.139755 81.927765 193.159348 334.788239 195.123154 471.297607 195.174225 79.54464 205.195831 224.701584 214.21994 115.342186 217.196793 266.281677 236.203247 105.157471 243.213409 166.885574 245.228424 1904.669189 247.204651 101.685066 248.237106 78.489449 254.21463 365.898773 263.239746 2764.960205 264.237976 258.064148 292.228882 86.961853 341.284851 532.291748 358.314758 2817.006836 359.299133 148.258255 359.318451 409.603699 376.32486 6764.234863 394.335236 4808.836914 395.341034 999.909912 END IONS BEGIN IONS TITLE=CCMSLIB00017427536 PEPMASS=159.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=nonanoyl-chloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC(O)=O INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427536 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427536 SCANS=2 23.192127 15.504685 38.014446 24.180971 39.022785 224.752502 39.025497 46.869442 41.03709 39.240135 41.038803 325.694611 41.041569 31.00828 43.054478 50.527107 46.028034 113.309113 51.997368 33.058868 53.013561 25.232096 55.054001 75.385902 67.053703 27.35817 69.070328 42.147614 71.04908 15.607991 73.064301 21.431896 75.043861 39.462902 77.037354 38.662315 79.053177 24.578943 81.07029 57.3326 89.059868 97.367058 93.070168 31.393356 102.092682 400.702576 103.077164 32.972248 158.154221 107.091881 END IONS BEGIN IONS TITLE=CCMSLIB00017427537 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-Amino-4-chlorobenzoic acid_2-butene-1,4-diol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(C(=O)OCC=CCO)ccc1Cl INCHI=InChI=1S/C11H12ClNO3/c12-9-4-3-8(7-10(9)13)11(15)16-6-2-1-5-14/h1-4,7,14H,5-6,13H2 INCHIAUX=XWRLGIPJEHGOIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427537 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427537 SCANS=3 44.049389 24.542091 46.06456 125.807129 51.022114 30.053015 56.964745 20.377131 59.048847 23.937199 65.038742 24.643299 70.065056 48.335899 71.059448 29.553846 72.043236 77.902908 72.081261 39.234333 75.022377 358.968262 75.022438 32.724678 76.017082 19.810287 77.036102 34.443974 77.038475 497.995148 78.033287 77.210045 79.054367 83.220718 81.06971 35.892754 82.074753 17.717953 83.059135 18.342035 84.045113 32.086449 84.959244 63.744526 85.064079 17.392168 86.058731 23.930641 90.033943 32.955833 91.054382 133.963455 91.056252 18.798813 92.025749 60.082222 92.048927 34.912201 93.070038 40.650902 95.08741 22.49852 100.077263 201.955704 100.080719 27.52409 102.035767 156.949265 103.01944 306.808624 104.051941 37.004082 105.035141 172.050385 105.03653 86.278931 107.051323 26.222151 107.088676 26.413754 108.985008 77.059433 110.999435 47.996529 111.003365 55.170589 113.015541 25.041094 115.055763 26.662907 117.059502 29.266199 118.068184 65.32238 119.014641 306.313965 119.051414 23.850178 119.089607 29.038002 120.02401 219.268875 120.045174 27.715239 125.016777 47.643402 125.988571 50.082581 126.010994 53.051311 126.026604 19.752092 126.068527 24.658308 128.008041 37.823727 130.029709 29.191908 130.04306 26.488752 131.0383 17.287678 131.075211 24.565359 131.088928 32.564106 132.049881 23.27284 135.044113 144.246582 135.047882 58.386528 136.980972 135.830536 136.983963 24.218821 138.009064 58.778587 138.011383 542.24707 138.01683 36.224163 138.997467 61.005497 139.022202 21.974049 140.02417 23.636187 140.027893 122.587799 142.133987 45.233223 143.085419 16.528646 146.061371 31.858854 148.039917 42.708191 151.052856 19.920427 152.01152 19.152058 152.04718 22.760332 152.058502 28.278671 152.063049 120.06424 152.970856 109.714157 152.976135 216.965256 153.004333 19.278238 153.982666 292.893707 154.005798 217.967987 155.044067 18.456104 159.05278 17.626152 166.00412 200.027878 166.041992 31.484953 168.020081 34.238663 169.003937 287.846649 169.027756 27.662058 180.996857 20.399004 181.100067 18.377365 182.035614 19.733004 183.005981 27.657883 183.075226 31.796753 196.00972 29.781406 196.014938 522.918945 198.030563 7190.705566 198.047119 20.052992 209.059006 329.12207 223.153137 27.263666 226.102325 17.158342 241.073273 1605.184937 241.10881 25.661171 241.145172 43.575062 242.069962 35.133373 242.099869 17.465937 END IONS BEGIN IONS TITLE=CCMSLIB00017427538 PEPMASS=405.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=hydrocortison acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427538 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427538 SCANS=4 79.054146 1292.645508 81.069992 1398.777588 83.0495 1483.507812 91.054161 2454.389893 93.070473 2647.516846 97.065491 9330.771484 101.024193 4445.82959 103.055069 452.60788 105.070724 4562.046875 107.050072 782.981995 107.086708 2448.455811 109.065628 5792.319336 111.081161 286.677979 115.055756 580.769775 117.071068 1908.357666 119.086594 8896.212891 121.065765 22249.648438 121.102592 620.052795 123.081352 7192.738281 125.060478 642.015503 127.075813 185.25679 129.070587 1846.114624 131.086136 4244.222168 133.065079 1379.950073 133.10199 3085.724854 135.080872 4982.638672 135.116913 590.519775 137.096939 1169.900146 141.069962 1505.60083 143.085983 5017.539062 145.065491 983.277527 145.101532 6787.539551 147.080841 4276.302734 147.116943 2995.874268 149.095901 2234.87085 149.132675 377.632782 151.110947 163.122131 155.085144 2682.79834 157.06488 478.181702 157.101273 4539.075195 159.080383 2462.074951 159.116425 4046.025879 161.095581 3551.921631 161.132202 699.885376 163.074905 587.493225 163.111313 7050.528809 165.070221 598.823364 165.090744 684.636597 167.085297 1353.331543 169.100677 4659.749512 171.079132 1275.933472 171.116043 3919.187012 173.0952 4461.936523 173.132141 1599.198853 175.111282 3209.107178 179.0849 756.141113 181.100327 2113.372559 183.080444 349.354645 183.115768 4135.429199 185.095383 3169.602295 185.131744 4128.606934 187.111053 6588.335938 189.091003 241.338333 189.126312 1970.319092 191.085709 193.22966 191.105286 454.498932 193.099747 1000.506287 195.115753 2170.890869 197.095154 1365.534302 197.131821 2046.285767 199.111313 2578.395508 199.147095 1569.447876 201.126938 3065.124512 203.105927 617.12561 203.142456 594.41217 205.101028 388.251007 205.121628 776.592407 207.116837 1415.206543 209.09613 486.683746 209.131912 2874.908936 211.111298 1933.813599 211.147644 1475.606567 213.126358 4599.961914 213.164062 372.546204 215.106384 402.788055 215.142639 1348.205933 217.121262 935.549133 219.115692 512.958557 219.137512 555.215881 221.13237 1609.241089 223.111465 929.976624 223.147995 3345.542725 225.127197 4219.76709 225.163528 732.819763 227.143173 3308.349854 229.121094 561.128662 229.158859 1461.164307 231.11702 199.997299 231.137222 1418.107178 233.131729 853.60321 235.111588 388.216309 235.148743 779.016724 237.127731 635.67981 237.166077 256.062683 239.143387 7820.254883 239.178711 279.749023 241.123611 295.740356 241.159271 17508.708984 243.138138 640.0 245.153717 949.740173 247.148453 701.103699 249.128769 845.853088 249.16481 2719.315918 251.14386 3609.405762 251.180939 771.750916 253.124527 377.192047 253.159958 2032.431396 255.139221 208.426834 255.175247 328.107605 257.154633 612.455627 258.141144 192.750793 259.171143 218.856979 261.164307 263.398285 263.144989 1429.437988 263.180878 1224.918823 265.16098 1821.512085 267.140442 987.723022 267.176208 10583.296875 269.156647 1112.691772 269.191559 4457.793457 273.166809 923.237244 276.151672 290.663696 279.178345 731.027588 281.156586 3458.560791 281.192841 5913.773438 283.1716 670.068359 285.188171 2111.439453 287.203308 1491.237793 291.177582 8397.183594 294.162354 272.210876 297.189026 2558.990479 299.168671 803.685303 299.20459 2976.652344 309.189209 29808.677734 312.176514 243.84758 315.199615 916.679016 317.217712 364.750305 327.20047 32518.259766 345.211334 8299.174805 351.199066 466.934967 369.211182 3741.763916 387.222198 2860.815918 405.231567 24032.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017427539 PEPMASS=538.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=N-Phenylanthranilic acid_Luctulose [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1ccccc1 INCHI=InChI=1S/C25H31NO12/c27-10-16-18(29)19(30)20(31)24(36-16)37-21-17(38-25(34,12-28)22(21)32)11-35-23(33)14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,16-22,24,26-32,34H,10-12H2/t16-,17-,18+,19+,20-,21-,22+,24+,25-/m1/s1 INCHIAUX=FBJGCQJJPQZXGV-JAULDISCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427539 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427539 SCANS=6 25.087126 24.0 25.185072 23.0 28.516968 23.0 40.073349 23.0 46.241436 29.0 47.231628 26.0 52.432068 24.0 52.850853 28.0 59.116116 23.0 59.226925 26.0 61.328857 23.0 69.03817 77.0 74.927727 28.0 80.14859 36.0 92.586426 24.0 121.464729 25.0 127.035881 60.0 127.040329 66.0 129.100372 55.0 133.968155 26.0 145.059235 111.0 150.488663 32.0 150.647263 34.0 167.073151 79.0 171.392181 23.0 180.926163 23.0 186.804688 31.0 187.104187 29.0 190.949966 26.0 191.729279 23.0 195.063568 54.0 195.953415 46.0 196.074936 5435.600098 196.086502 85.0 196.088715 69.0 196.090942 77.0 196.112289 49.0 214.083649 97.877625 214.091797 76.847366 216.486664 23.0 220.910812 33.0 222.050293 56.0 234.646683 25.0 236.109009 54.0 244.319351 25.0 246.333084 23.0 280.097595 51.0 280.918915 25.0 283.825439 25.0 286.396149 23.0 296.402344 25.0 304.094116 91.0 304.100983 43.0 327.635376 36.0 330.992554 52.0 340.120392 379.727844 351.483856 25.0 358.134155 976.295654 358.168945 67.0 366.137482 25.0 376.139038 44.0 390.221771 25.0 397.163483 29.0 397.985809 23.0 399.230713 25.0 408.418213 29.0 419.872589 44.0 421.450958 24.0 433.360504 24.0 436.904449 35.0 450.721771 24.0 466.983765 24.0 482.885468 24.0 489.730225 37.0 493.118103 31.0 515.900085 23.0 537.280884 45.0 586.78241 24.0 601.11615 29.0 605.55127 31.0 636.555847 28.0 656.028076 25.0 699.624023 33.0 719.639038 23.0 753.38916 25.0 792.848816 30.0 799.820374 24.0 805.98468 29.0 823.197876 31.0 927.523499 24.0 943.62677 42.0 946.125854 23.0 979.195312 32.0 1025.201172 29.0 1065.450439 34.0 1086.408691 32.0 1142.503662 24.0 1154.081787 32.0 1166.311279 26.0 1197.861694 24.0 1279.633301 25.0 1294.815796 34.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427540 PEPMASS=542.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7a, 12b, 5-beta_5-ethyl-2-pyridineethanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc(CCOC(=O)CC[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]4C[C@@H](O)[C@]23C)nc1 INCHI=InChI=1S/C33H51NO5/c1-5-21-7-8-23(34-19-21)13-15-39-30(38)11-6-20(2)25-9-10-26-31-27(18-29(37)33(25,26)4)32(3)14-12-24(35)16-22(32)17-28(31)36/h7-8,19-20,22,24-29,31,35-37H,5-6,9-18H2,1-4H3/t20-,22+,24-,25-,26+,27+,28-,29-,31+,32+,33-/m1/s1 INCHIAUX=LGNKNRRJBNGJEV-UHYMCIBMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427540 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427540 SCANS=7 77.039436 123.587479 81.070335 389.911652 85.064842 146.765656 91.055122 435.267303 92.048103 109.661041 93.070168 581.015381 95.086586 190.711914 105.068947 557.204529 107.083618 677.950806 109.099068 262.600342 111.078896 382.194641 118.063881 141.741455 119.069916 1801.047729 119.084435 442.497253 121.098679 550.396973 123.078346 382.034027 125.093155 521.814575 128.060577 152.52037 129.068085 210.960983 131.083038 539.282898 131.086594 188.444351 133.098999 866.325378 134.080215 109.889168 134.09433 31913.009766 135.113434 343.11264 137.092773 228.716782 141.068253 108.569763 143.085114 396.524933 145.099487 1462.688965 147.114761 829.648987 149.094421 108.852921 149.133652 104.511879 151.110138 108.63488 152.092636 109.198601 152.105972 47318.5 155.083542 252.25029 157.100266 704.514343 159.115738 1281.321533 161.132034 388.279236 163.111069 223.244904 169.100189 321.674469 171.116409 787.312805 173.13295 840.519165 175.112122 173.874344 175.148499 143.044037 183.119141 410.828003 185.132767 756.092529 187.114761 161.564728 187.147797 230.193146 189.129318 351.343231 189.166977 159.915527 195.120514 209.954437 197.136169 480.381683 199.150986 2078.91626 201.166031 403.507355 206.117142 106.015076 209.1371 689.607605 211.151215 888.247314 213.128448 156.444702 213.168518 1597.282227 215.146927 206.740616 215.190948 155.579208 217.163437 201.923889 223.153549 444.679413 225.169449 648.841064 227.150513 221.399078 227.184479 1615.140259 229.157791 174.597427 229.164215 509.407135 231.18309 318.115753 234.157303 108.719597 237.172928 333.781433 239.185425 620.841797 241.166245 402.392242 241.203003 189.434006 243.180023 1381.152222 245.198776 439.367126 251.187592 114.246178 252.195068 181.71402 253.197876 179.740219 253.20694 146.917816 254.205368 116.81604 255.182358 437.934479 259.182281 101.635643 261.187622 112.336098 263.183258 133.481323 265.204865 281.091522 267.184479 150.219818 269.198242 122.332375 277.202118 154.769272 279.21994 250.786255 281.197662 270.280945 283.215118 272.338562 293.236115 249.670731 294.241852 123.733978 295.21228 421.573303 295.220306 149.695969 295.251312 174.750519 309.231415 342.091553 309.262512 248.31752 310.268829 104.578094 313.224701 186.214935 319.250092 2104.761475 337.259918 6964.092773 355.268829 1626.615723 394.278687 100.61377 488.352081 5575.447754 489.360992 354.549957 506.332947 102.381424 506.361267 23716.277344 524.335022 283.561829 524.371826 110523.945312 525.00354 428.868744 542.351562 192.477493 542.382507 46544.035156 543.359192 129.616699 END IONS BEGIN IONS TITLE=CCMSLIB00017427541 PEPMASS=461.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_methallyl-alcohol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(C)COC(=O)CC[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/C28H44O5/c1-16(2)15-33-25(32)9-6-17(3)20-7-8-21-26-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(26)30/h17-23,26,29-30H,1,6-15H2,2-5H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-/m1/s1 INCHIAUX=QDGJFJVPEDKOSH-FLHSUBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427541 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427541 SCANS=8 67.055008 181.0 77.038284 141.0 79.053955 169.0 81.069687 329.0 93.07003 700.0 95.087173 798.0 99.044014 164.0 101.060799 633.0 105.070763 342.0 107.087242 649.519104 109.103302 243.0 113.058128 161.0 115.053543 200.745346 117.072372 398.525635 119.087891 1396.719482 121.066193 220.0 121.10334 1388.690796 123.081772 153.0 123.119621 156.0 129.071198 274.783234 129.104721 619.416443 131.087585 562.0 133.102188 986.848389 135.083679 183.0 135.116653 450.611115 141.066727 159.0 141.072098 138.0 143.086624 1228.0 143.094131 128.0 145.063492 189.0 145.101715 1462.666626 147.117126 1212.433105 149.135239 314.687714 151.075104 214.0 151.112808 451.0 153.076324 157.0 155.086288 532.0 157.101273 1257.169922 159.116562 2376.461426 161.132889 1296.619507 163.113419 623.0 163.148712 497.787659 164.06926 185.0 165.088913 242.0 169.100937 193.0 171.114594 893.97699 173.093887 239.817459 173.129822 294.0 173.132477 200.307693 175.068817 134.0 175.113419 183.0 175.147583 166.0 177.089203 215.0 177.125656 201.0 179.107361 165.0 181.099991 236.0 183.114273 729.703613 185.115326 337.0 185.124207 128.696014 185.130875 1190.819092 187.110107 420.734955 187.145706 700.0 189.089294 249.0 189.127655 284.0 191.102829 381.779999 191.141922 156.0 193.120911 292.451935 195.116531 363.674042 197.131424 2783.878662 199.110657 219.615387 199.146072 1483.0 201.127319 128.0 201.163696 292.969696 201.16864 128.69371 203.141418 240.0 205.118561 277.0 205.123123 166.0 207.135773 349.0 211.147446 1023.310791 213.128494 130.0 213.161987 3567.98584 215.144119 267.356201 215.178452 310.0 217.156906 412.0 223.14653 421.0 225.128571 323.074158 225.162476 1206.176514 227.140091 699.065125 227.177734 179.0 229.159378 348.0 229.195709 202.995468 231.139496 228.0 231.173798 1509.753662 235.144577 557.050659 237.164246 230.0 239.138458 193.804352 239.179214 936.340393 241.160706 609.434448 241.194916 351.915649 243.137283 3029.915527 243.172943 225.0 244.135101 111.0 245.152405 1232.806396 247.172455 256.0 251.179779 395.0 253.158997 1002.132263 253.196808 325.0 255.172195 241.701752 257.153137 438.821472 257.18866 346.107452 259.169464 494.0 261.147522 240.321106 262.165405 199.0 263.177856 241.0 263.180939 161.0 265.194794 114.0 267.163635 151.0 269.19223 175.0 271.169617 883.0 273.187317 137.0 277.195953 415.715576 281.191406 310.0 292.220764 118.0 293.1922 297.0 295.210602 953.608582 297.252441 133.0 299.198059 107.0 307.244446 6014.355469 308.260071 141.0 311.204071 543.0 311.244171 141.0 313.218414 118.0 317.229553 712.379578 317.231873 596.387695 325.219635 220.0 325.256531 7074.175293 327.242706 189.0 335.240662 5598.009766 336.23819 278.31015 343.266998 1542.771851 353.252625 21199.236328 365.253021 216.0 371.262207 6532.390137 389.27124 4854.309082 407.279419 410.0 407.297089 1616.740479 425.307739 2028.273926 426.312866 194.523224 461.290863 107.0 461.32486 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427542 PEPMASS=477.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_3-methyl-1-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCOC(=O)CC[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/C29H48O5/c1-17(2)11-13-34-26(33)9-6-18(3)21-7-8-22-27-23(16-25(32)29(21,22)5)28(4)12-10-20(30)14-19(28)15-24(27)31/h17-24,27,30-31H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=OWTSKMLTPBESME-NQYFBEISSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427542 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427542 SCANS=9 54.291481 111.0 69.070137 99.0 74.022606 457.350433 81.069839 199.0 81.075241 134.0 85.064011 254.0 86.096481 111.0 91.053757 134.0 93.071404 130.0 95.086731 391.0 99.044212 109.0 101.062157 195.0 102.043114 102.0 102.056625 3528.468018 107.087097 427.572845 109.104942 197.760162 113.060654 285.172882 117.071564 215.0 117.106537 107.0 119.088661 186.0 121.104187 150.0 123.118057 225.0 129.071457 256.0 129.093414 129.0 129.105301 275.513214 130.160934 287.738586 131.085922 268.0 133.10321 503.0 135.118759 171.0 135.130951 99.0 140.119186 124.0 143.085266 353.684845 145.100906 445.48053 147.116592 512.981384 149.094406 72.0 149.133728 109.0 151.112625 166.0 155.080276 101.0 157.098053 153.0 157.104233 111.0 159.117584 543.0 161.131348 746.450684 163.112152 129.506332 163.147827 262.0 167.082764 72.0 168.099442 102.0 169.098679 216.0 171.116394 237.92836 171.122284 122.07164 173.129013 437.729736 175.143997 219.693878 179.106369 114.0 181.099228 173.0 181.1194 195.0 183.116776 286.0 185.130997 355.881866 187.110703 218.0 187.146698 180.534485 189.123611 172.0 191.103638 565.0 193.120224 195.0 195.106506 139.0 195.114319 176.0 195.126495 109.0 197.130386 1148.816895 197.140549 155.0 199.145248 692.0 201.145935 189.0 201.163971 436.0 205.116669 98.0 211.146271 669.0 213.162415 1616.324951 215.140701 242.0 217.120972 167.0 225.155884 131.0 225.163895 604.179993 229.16098 120.0 231.136414 130.0 231.173904 545.0 233.152451 136.266663 235.091949 102.0 235.141876 98.0 237.164612 115.0 239.136505 118.0 239.178955 418.73999 241.159653 149.0 241.194946 261.0 243.135712 1303.540771 245.152237 301.0 249.16597 149.0 251.175385 445.0 252.1922 113.520836 253.154831 204.0 253.194107 298.695648 257.149597 189.0 257.154205 159.0 257.191162 183.0 259.171417 221.0 259.208679 112.004761 261.158936 107.0 265.191559 119.0 267.17926 68.0 271.171234 578.0 275.203979 174.022217 277.190399 135.557297 277.196869 175.442703 280.180023 62.0 285.181763 97.0 285.192261 136.0 291.21701 106.0 293.195587 107.0 293.22644 259.532257 295.209137 412.816986 297.190155 200.33963 299.201843 188.05043 307.243896 2738.440186 311.202301 348.0 313.221802 268.0 317.230011 381.363647 325.256653 3023.499512 326.251923 186.0 326.255096 101.0 327.235962 100.0 335.219543 63.0 335.240601 2847.594238 336.251129 103.0 343.266022 557.512207 352.239014 102.0 353.252197 8040.12793 353.270905 236.560974 368.275299 120.0 371.26181 3192.802979 371.277313 111.0 372.270386 401.698364 381.281494 91.0 389.270203 1039.64624 389.294952 67.0 390.283905 123.0 399.298096 118.0 423.327423 1073.133301 432.274689 82.0 441.337158 1403.128052 441.403381 110.0 459.354706 77.0 475.404633 64.0 477.317627 223.0 477.352203 295.689667 477.381531 12250.833984 477.40509 221.474136 478.349884 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427543 PEPMASS=449.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_1-propanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC(=O)CC[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/C27H44O5/c1-5-12-32-24(31)9-6-16(2)19-7-8-20-25-21(15-23(30)27(19,20)4)26(3)11-10-18(28)13-17(26)14-22(25)29/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1 INCHIAUX=CJIMETNLCYMIMT-IMLYGNJHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427543 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427543 SCANS=10 67.053101 51.0 81.070793 66.0 93.072708 71.0 95.085884 116.439056 95.089211 123.560944 105.069626 118.0 109.068474 92.0 109.103516 134.0 115.976433 117.0 119.050903 147.0 119.086861 340.490906 121.102005 326.0 123.092957 93.0 123.117043 52.0 123.120323 103.0 129.071915 159.0 131.091324 81.0 133.099899 144.041748 133.103943 143.958252 135.120621 87.0 137.093445 76.0 143.087906 304.0 145.102386 173.0 145.1241 102.0 147.116913 138.0 147.122894 107.0 149.134552 145.0 153.087769 81.0 155.084015 221.0 157.102829 197.277023 159.11676 252.0 161.131393 54.0 169.101044 157.580002 169.123047 60.0 171.112839 152.0 175.113205 68.0 179.104721 64.0 179.987839 54.0 183.113602 143.0 183.119522 77.0 185.097168 61.0 185.129395 111.0 187.111313 164.0 187.148529 78.0 189.121628 75.0 189.16098 61.0 197.130341 624.302917 199.109421 71.307693 199.147736 311.428558 201.121719 64.0 201.162292 82.0 209.128098 70.0 209.950775 54.0 210.142395 74.0 211.147507 326.0 212.120865 106.0 213.162231 814.209229 215.104523 51.0 217.162888 80.0 223.144501 224.0 225.158524 74.0 225.16362 103.0 225.167923 62.0 227.139999 103.0 230.169342 90.0 231.172699 206.0 231.179398 98.0 235.144897 57.0 239.142609 80.0 239.177704 72.0 241.164062 60.0 241.197006 191.0 243.121704 64.0 243.137756 585.518494 245.152161 91.0 247.170883 135.0 248.192673 102.0 251.181564 75.0 252.183411 96.0 255.171204 107.0 257.152466 172.0 259.172699 83.0 264.189392 123.0 269.186188 97.0 271.176239 55.0 277.196899 78.0 278.201569 92.0 278.20816 63.0 288.210754 65.0 290.202545 53.0 292.220947 138.0 293.19101 114.0 295.206757 330.0 297.186127 63.0 301.220062 102.0 305.226898 108.0 307.244781 506.254089 317.224457 69.0 317.230072 122.0 319.242737 98.0 325.213257 84.0 325.257477 1139.755981 335.235901 261.835876 335.242249 286.408325 343.268005 248.0 351.229218 56.0 351.239136 228.050842 352.982483 68.0 353.25235 2308.37085 354.250214 54.0 369.243408 57.409092 371.26059 706.472412 382.208527 58.0 387.252441 60.0 387.257874 90.0 389.263794 58.0 389.273193 460.0 390.348785 54.0 395.293671 335.0 395.303589 114.0 413.30542 520.219971 413.326019 69.0 432.235718 90.0 448.28064 121.0 449.332001 60.0 712.735901 73.089714 END IONS BEGIN IONS TITLE=CCMSLIB00017427544 PEPMASS=479.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_3-methoxy-1-propanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOC(=O)CC[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/C28H46O6/c1-17(6-9-25(32)34-13-5-12-33-4)20-7-8-21-26-22(16-24(31)28(20,21)3)27(2)11-10-19(29)14-18(27)15-23(26)30/h17-23,26,29-30H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-/m1/s1 INCHIAUX=RCQPORGZDIZBAN-FLHSUBHDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427544 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427544 SCANS=11 69.069847 106.734909 79.054085 196.317657 81.07 351.442596 91.054474 340.676544 93.070244 450.362335 95.086357 644.661133 99.045547 163.217209 105.071846 718.084656 107.087654 988.196533 109.103355 1036.36499 111.082741 238.374252 113.062187 312.374084 117.072411 167.239655 119.087395 699.893677 121.102997 926.587708 123.082954 153.9104 123.117775 398.176056 128.064667 106.548813 129.070618 132.48085 131.088089 731.984497 133.10228 934.1474 135.118118 653.414124 139.074646 173.075699 141.071548 113.992119 142.077988 113.531235 143.087143 732.442444 145.102417 1499.89917 147.081039 155.514114 147.117615 2169.8396 149.095627 169.508514 149.132187 767.1875 151.111755 151.585739 155.084991 383.421234 157.101395 1402.09314 159.116501 2187.440674 161.096252 242.055878 161.132019 1698.201782 163.11087 473.802032 163.148758 497.837128 165.089691 126.669891 165.127029 461.563873 167.085556 148.346146 169.100784 665.558044 171.115906 1010.273743 173.095825 186.400772 173.129944 469.239655 175.074295 267.466217 175.110184 281.125977 175.146774 585.001892 177.090118 210.149261 179.10257 138.304428 179.10733 150.238785 183.115341 640.108093 185.096573 127.574234 185.130493 1135.689819 187.10994 293.00412 187.146423 1022.265503 189.087906 243.643158 189.126465 217.096664 189.164291 191.620987 191.106003 511.015747 193.119888 231.147278 195.116623 196.147003 197.131088 3391.250732 199.145782 1934.80188 201.123505 185.386032 201.16275 393.784637 203.104904 326.493835 203.139755 162.518372 205.121109 678.067383 207.13768 133.426407 209.132996 384.617371 211.145691 1156.458252 212.151047 256.233215 213.153976 146.579239 213.162933 1814.591064 215.139984 628.239746 215.177399 269.022156 217.122635 144.66478 217.153824 120.117531 217.162186 156.674377 219.137756 311.60199 221.128708 165.186905 223.146652 342.604156 225.125015 431.707794 225.163193 1344.001709 227.141815 785.717041 227.178513 393.930878 229.120834 193.115433 229.156403 335.903625 231.137329 239.43396 231.173584 309.953888 235.146255 389.265747 237.163422 514.107849 239.141373 258.476807 239.17807 395.886108 239.180634 224.233337 241.156784 351.936615 241.194321 130.966202 243.138153 4446.206055 243.175461 178.055954 245.153259 1237.737183 249.164291 145.660263 251.178284 572.052063 251.184937 133.501648 253.157791 911.821045 253.196182 403.732483 255.173676 252.120346 255.212845 106.337952 257.153687 1117.044434 259.170044 685.469849 261.147919 187.267654 261.161041 156.156372 261.184326 171.468002 265.196228 232.600403 267.173676 172.689102 269.154175 116.845963 269.189148 174.748093 271.171326 1086.808594 275.184082 150.59375 277.198547 726.444031 279.171478 144.039383 281.192139 170.304504 283.169067 160.63266 285.186737 267.495514 291.212402 129.149078 292.218842 110.73278 293.19223 622.85437 293.218292 103.908234 293.228638 544.591919 295.209351 1190.277344 297.178741 100.134537 297.187042 260.056427 297.263885 126.862419 299.202209 165.74852 305.230072 102.070343 307.245117 9307.162109 311.204468 378.390045 311.238739 205.593094 313.219482 319.649963 317.229614 1537.976929 325.256531 8981.253906 335.241272 5881.411621 343.26709 1539.700562 353.25174 26439.634766 371.26239 8727.558594 389.273071 5006.44873 425.308105 373.009583 443.315338 574.626526 447.309906 390.376648 END IONS BEGIN IONS TITLE=CCMSLIB00017427546 PEPMASS=499.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_3-chloro-1,2-propanediol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCC(O)CCl)[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/C27H43ClO6/c1-15(4-7-24(33)34-14-18(30)13-28)19-5-6-20-25-21(12-23(32)27(19,20)3)26(2)9-8-17(29)10-16(26)11-22(25)31/h15-22,25,29-31H,4-14H2,1-3H3/t15-,16+,17-,18?,19-,20+,21+,22+,25+,26+,27-/m1/s1 INCHIAUX=NYCZZWTYJXTWHT-VIMFUQAHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427546 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427546 SCANS=13 81.067871 55.58894 83.086143 49.392979 91.054413 85.815704 93.069717 164.7229 95.085587 179.308167 99.045883 109.071899 101.060577 98.864891 105.072456 283.613281 107.086929 267.404114 109.102188 206.515701 119.087639 246.597275 121.102913 206.618042 123.118111 92.059326 128.063202 93.953537 131.086823 351.280457 133.101761 264.257721 135.083313 48.52879 135.117599 275.687714 137.094299 46.698448 141.070221 68.121284 143.086136 289.376434 145.10202 552.133545 145.11618 43.944324 147.022049 1012.744263 147.116913 305.153656 147.118759 145.461517 149.095703 77.423508 149.132568 230.636658 151.112625 51.615063 153.068481 39.516212 155.08371 109.432602 155.107117 48.170536 157.101883 309.788025 159.116013 388.094482 161.09584 50.656086 161.132889 487.880615 163.143753 39.205212 165.12709 42.130924 169.102036 79.474274 171.116013 313.815399 173.130951 153.248459 175.107086 64.430756 175.145004 128.80043 181.101837 71.571548 183.11618 155.402802 185.1306 213.289536 187.148911 91.614586 189.128036 73.78756 191.105179 97.112381 193.100128 77.924637 193.121429 82.773598 195.119431 57.153042 197.129791 803.747253 199.145844 393.053589 201.164749 123.920448 203.106583 96.309731 205.118332 114.980431 207.134903 43.620468 209.134369 111.940559 211.147568 469.985291 213.161469 1125.42627 215.143402 127.802574 215.182114 56.669399 217.161041 47.138943 221.129501 80.782326 221.154678 44.652077 223.146927 121.313362 225.126785 109.506859 225.16127 377.675537 227.144012 204.300507 229.153351 48.367924 229.162018 39.554695 231.140106 75.390709 231.173904 420.049835 233.152405 54.277512 237.164886 83.589211 239.181015 213.650345 241.159302 144.176254 241.19635 146.035156 243.137451 877.893982 245.155396 201.240372 247.171799 45.09256 249.16655 48.69907 251.180832 99.601906 252.185944 111.824722 253.156494 185.677505 255.210785 52.047688 257.147949 69.638481 257.153656 201.060028 257.188995 69.916969 259.168243 60.458363 271.170502 188.002747 271.206329 53.776814 275.183289 86.931778 277.19632 86.718094 279.173798 104.13559 281.187714 40.494553 285.189331 63.503468 291.210052 59.757526 293.18869 125.564056 293.194855 112.571785 293.229645 186.921173 295.203766 182.876297 295.209991 153.221344 297.126129 46.712265 307.245239 1758.729126 308.255066 56.529049 313.21936 58.146175 317.230835 379.102844 325.221436 43.601261 325.257629 1687.838867 326.265411 80.495018 335.240814 1330.07251 343.264679 149.512833 353.25177 4904.766113 354.258301 146.542892 371.260986 1876.826294 389.271606 920.509338 391.204041 119.69635 435.26947 90.058464 445.238464 141.362396 445.251312 585.554321 463.261841 756.316772 481.250488 56.116051 481.271881 1564.992554 END IONS BEGIN IONS TITLE=CCMSLIB00017427549 PEPMASS=492.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3b, 7a, 12a_piperidin-4-ol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H49NO5/c1-17(4-7-26(34)35-20-9-12-30-13-10-20)21-5-6-22-27-23(16-25(33)29(21,22)3)28(2)11-8-19(31)14-18(28)15-24(27)32/h17-25,27,30-33H,4-16H2,1-3H3/t17-,18+,19+,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1 INCHIAUX=KJIGJXDCMFDTLT-JGQORRTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427549 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427549 SCANS=18 67.05439 205.191681 79.054573 180.548447 81.070335 259.379303 84.08078 3866.740723 85.064629 607.894958 91.054321 369.101959 93.069275 526.834656 95.085838 638.730164 100.075462 1375.808105 102.091354 31651.832031 105.069588 1004.704407 107.084869 1018.571716 109.099876 278.50824 117.068634 181.281296 119.085114 1067.09729 121.100746 752.363342 123.079948 314.871674 123.116249 214.319641 125.095764 214.266907 128.069611 1214.971069 131.084702 766.781433 133.100693 1371.377441 135.115555 786.439758 138.087936 132.629639 138.091232 378.003418 140.106903 321.829041 142.077942 127.104858 143.084091 488.846558 144.092926 122.514488 144.102051 152.795792 145.100235 1245.071289 147.115646 2011.825439 149.09433 146.908234 149.132065 494.883057 155.084686 217.925949 156.100784 2581.330322 159.115585 1439.701416 161.131012 1303.127197 163.109543 217.530579 163.146713 192.174057 166.122086 395.228546 169.100464 240.30278 170.116043 183.234161 171.115341 925.103821 173.131332 643.327454 175.11058 455.52179 175.146561 479.131989 177.126587 357.868988 183.116287 473.589813 184.132477 25228.003906 187.112671 194.910507 187.14772 972.885193 189.125717 520.375061 189.161789 259.21228 191.144119 202.766907 195.116333 133.864334 197.130524 267.212189 198.148346 614.433472 199.148071 1544.105225 201.163696 774.224854 203.14563 219.490784 209.132828 921.077148 210.14827 1281.11731 212.164993 513.30603 213.164459 3521.721191 215.142853 197.522995 215.180908 408.143677 217.158676 298.567841 223.148788 458.753906 224.153702 121.387077 224.165421 1613.078979 226.180878 840.89032 227.142822 1405.048584 227.171021 146.640289 227.180313 2931.133545 229.15892 1210.451172 231.17543 620.770752 236.166718 484.873444 237.164474 421.324554 238.180756 890.24762 240.197021 173.727615 241.157608 356.639404 241.196014 2171.472168 243.17424 303.354401 245.193542 217.085464 249.163116 168.571655 250.182343 673.061401 252.195038 260.044556 253.161514 122.87188 253.192062 202.749207 253.199265 250.676529 255.176361 521.991821 255.212036 293.299713 263.183136 235.731888 264.195618 182.957367 276.19873 664.369934 278.212616 463.127625 279.215515 266.929871 281.192566 276.808075 290.214417 349.072174 292.230011 294.995758 293.228638 335.46814 295.206604 441.174072 295.24527 2887.301758 304.230743 307.725311 306.244965 122.310806 309.227844 194.853928 309.263031 333.843719 313.255432 372.652985 318.248383 253.262253 319.235504 136.361649 319.24649 3101.662598 320.247253 155.711807 328.231964 418.118835 330.245972 545.420715 330.251648 124.786469 331.253967 157.738876 332.264618 172.722443 337.257263 11919.016602 342.247009 181.265839 344.263855 245.81015 344.268372 180.991028 355.26944 728.996033 371.07312 169.735794 384.295319 132.443741 386.309387 265.240417 396.29364 136.967468 420.327881 364.449585 420.333679 161.695694 438.313019 222.280121 438.340027 113089.265625 438.365601 743.468628 438.919647 301.832428 439.316803 127.845894 456.349915 44891.746094 474.326538 179.594803 474.359955 42142.988281 492.346344 163.240311 492.369598 32348.900391 END IONS BEGIN IONS TITLE=CCMSLIB00017427551 PEPMASS=489.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a-7,12-diketo-cholanic-acid_2-hexanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C30H48O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-24,28,31H,6-17H2,1-5H3/t18-,19?,20+,21-,22-,23+,24+,28+,29+,30-/m1/s1 INCHIAUX=SHRWOJKTPDFIQD-AELFMAJJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427551 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427551 SCANS=21 81.069435 220.460419 93.07061 169.297989 93.070747 343.451721 95.086662 393.277374 99.045197 264.505371 105.072021 250.817932 107.086662 967.748779 109.103607 367.890015 117.072243 149.05777 119.088234 390.619141 121.102219 574.866943 123.083282 118.637947 125.097313 215.653412 130.159866 138.919235 131.08728 657.668274 131.090652 215.270966 133.101822 388.932098 135.117889 137.51593 139.077881 154.927521 142.079346 209.912308 143.08754 429.613892 145.101913 1293.370972 147.117371 1242.253296 149.097443 309.721313 149.133224 265.852264 151.108673 140.591888 155.086716 437.19101 157.101028 834.399658 159.081543 151.20311 159.116409 2277.939209 161.097153 187.699081 161.131592 447.446533 163.111984 1001.367065 167.082397 159.019897 167.104813 241.704437 167.110901 117.670143 168.095093 133.298172 169.099808 330.51944 171.114899 835.268677 173.094727 317.635468 173.132278 328.186584 175.111481 382.589264 177.126862 309.232697 181.100739 349.009705 183.115967 1349.096313 185.131012 1585.705566 187.145477 189.836746 189.086578 172.785156 189.124573 131.303513 191.104874 177.721344 193.119614 296.276825 195.116638 1826.101562 197.131271 1610.30896 199.107697 128.994888 199.146454 775.836182 199.157089 155.367096 201.126755 189.48674 201.161087 367.518188 203.105881 282.123413 207.114792 307.537018 209.131973 1368.836304 211.147598 1339.643311 213.125565 425.156952 215.141998 325.074371 217.157806 195.161224 221.133133 301.0224 221.150177 124.642517 223.112213 210.273987 223.146317 1059.902466 225.126434 843.84967 225.164658 312.269012 227.105408 121.213318 227.140869 387.529083 229.157684 746.097839 231.137238 161.029938 233.127792 124.527229 235.148056 506.194794 237.124588 135.476685 237.162567 426.581665 239.143906 486.090546 239.180939 122.431381 241.121384 794.830444 241.157181 378.142639 243.138123 3044.185303 247.170135 384.730408 249.164749 541.088562 251.144302 328.78595 251.179916 585.504211 255.139404 509.807281 255.172913 235.327133 257.154755 742.973572 257.19223 303.224609 259.13443 968.341797 259.169952 153.144531 263.182922 222.355316 265.195679 149.306351 269.155884 966.035706 269.19043 478.184692 271.206848 356.3284 275.181274 248.344711 277.196991 230.387726 279.174561 166.579697 283.171539 384.794617 285.186951 197.982254 289.197052 227.732742 291.176239 580.684509 291.212494 383.269257 293.194427 327.928619 295.173859 412.650909 295.244965 179.067871 297.187622 216.373306 305.229645 7004.478516 307.210297 197.951828 309.187897 1149.732056 309.226562 271.709991 311.204468 881.207092 315.216766 691.552673 323.225189 151.691818 323.241302 13307.664062 325.220093 156.747879 327.236267 154.652283 329.214966 629.350769 333.225586 3973.283447 341.253052 1452.215332 351.213654 154.194366 351.236877 28246.935547 359.261444 214.04953 369.247131 26017.720703 387.257263 17243.453125 388.276611 134.889603 405.266479 901.442383 END IONS BEGIN IONS TITLE=CCMSLIB00017427553 PEPMASS=449.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=Bis-nor-chenodeoxycholic acid_2-hexanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C)OC(=O)[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[C@]12C INCHI=InChI=1S/C28H48O4/c1-6-7-8-17(2)32-26(31)18(3)21-9-10-22-25-23(12-14-28(21,22)5)27(4)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3/t17?,18-,19-,20+,21+,22-,23-,24+,25-,27-,28+/m0/s1 INCHIAUX=GGTSWBSDFJECFO-QMTBQZROSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427553 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427553 SCANS=24 77.040855 42.855595 81.072075 249.416397 93.070724 129.975784 95.087334 197.100357 103.087486 159.393127 105.070885 181.631836 107.087021 269.6203 109.102394 44.886986 119.086922 326.175964 121.10141 335.57962 123.118286 91.07074 131.087738 72.18531 133.102188 251.916779 135.118439 54.027874 143.088226 45.499096 145.10144 242.655746 147.115402 104.839531 147.119919 53.7402 149.09816 115.680679 149.134506 867.556519 151.113342 43.506695 159.11911 229.614883 161.13266 183.182526 163.151276 190.308746 173.13446 243.170975 175.151291 827.10907 185.134857 72.456291 187.153336 407.118652 189.16748 202.806168 200.159546 45.798706 201.167755 255.841599 203.183853 70.405998 213.167465 282.276093 213.172882 95.594612 215.184799 291.004059 227.189362 217.581741 227.194458 38.853153 231.183533 94.912712 241.204208 125.557449 255.221252 776.86145 273.234039 213.333038 283.25473 3472.104248 283.305115 84.005814 293.239868 93.840706 301.265045 1327.302612 302.263947 139.286682 311.250946 821.834839 319.277344 41.741104 324.280579 136.364166 329.263031 88.518364 342.293213 216.228424 360.288177 58.676365 360.304443 2945.166016 413.33313 1213.337158 431.342621 882.299194 448.321014 51.107838 449.353088 1335.963135 449.372131 44.655754 449.393066 56.924839 END IONS BEGIN IONS TITLE=CCMSLIB00017427554 PEPMASS=461.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 12k_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C29H48O4/c1-17(2)19(4)33-27(32)12-7-18(3)23-10-11-24-22-9-8-20-15-21(30)13-14-28(20,5)25(22)16-26(31)29(23,24)6/h17-25,30H,7-16H2,1-6H3/t18-,19?,20-,21-,22+,23-,24+,25+,28+,29-/m1/s1 INCHIAUX=YHZHFZZUILTOMM-WYKBUIGDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427554 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427554 SCANS=26 67.053749 353.864014 69.070152 211.708847 77.038475 220.43515 79.054955 539.925476 81.070099 1361.914917 83.085114 626.810608 85.064674 723.818665 91.054062 736.046875 93.070114 1723.835083 95.086311 1952.080078 97.101578 192.681 99.045914 386.44455 101.061226 884.427795 102.129189 228.207016 105.070953 2288.234863 107.087097 3340.885986 109.066025 190.823746 109.103157 2510.924072 111.082069 294.942444 113.061066 916.133057 117.071335 576.540955 119.087128 3432.585449 121.102913 2886.4021 123.082092 523.836365 123.11908 573.606567 125.098618 471.195801 127.076088 277.059357 129.070145 266.753296 131.0867 1869.518677 133.102173 3357.808105 135.081543 419.891724 135.117493 2122.622314 137.097504 228.729172 139.076385 258.909912 139.113678 174.291733 141.091629 197.895203 143.086639 1337.703125 145.101913 17551.847656 147.117203 4750.521484 149.096024 793.003235 149.13295 7430.123047 151.111115 426.924194 153.091324 389.045166 155.085938 253.350708 155.106522 180.06102 157.100891 1928.108276 159.080109 217.602127 159.116455 4740.0625 161.131729 3286.863037 163.110779 259.438538 163.147751 1977.741577 167.107697 201.803223 169.100586 423.663391 171.115875 1559.848145 173.09433 212.880356 173.13121 2165.277588 175.110764 600.017944 175.146637 835.836548 177.090439 240.393051 177.124863 237.471878 177.162903 565.090881 179.106293 260.6875 181.099121 258.732971 181.120972 176.757553 183.116043 857.626587 185.131302 2566.955322 186.137665 177.245102 187.110184 325.396759 187.146698 2327.101562 189.127853 224.704163 189.16275 860.426392 191.104553 502.970886 193.120728 1186.124023 195.137299 197.084793 197.13147 1039.760742 199.146835 6958.476562 201.126953 217.718811 201.148102 453.47702 201.162415 5242.424316 203.142242 219.341156 203.177597 579.468689 205.120682 653.926697 207.137833 365.338776 209.13121 860.083984 211.147293 945.035706 213.162659 5028.151367 215.142563 333.025696 215.178558 7351.805176 217.158188 333.946136 219.137115 620.519714 221.15419 253.96994 223.146698 650.036316 225.162582 1242.016357 227.142685 1826.423218 227.178955 3051.581299 229.158783 1758.567505 231.137131 279.903809 231.174408 504.661316 233.153259 643.976624 235.169632 171.615799 237.164093 560.543091 239.179947 877.967896 241.1586 747.712769 241.195099 1885.759766 243.174301 630.939148 243.21048 507.299622 245.154221 4272.369141 247.169113 1284.293213 251.179596 243.865265 253.194992 792.528259 255.174271 1815.05542 257.191864 188.461105 259.170502 2372.785645 259.206329 272.360748 261.186127 978.073303 263.181885 318.427887 263.201996 171.421829 265.196045 175.513779 267.211273 326.494324 269.194885 268.843201 273.187103 999.13092 277.195862 357.682312 279.212555 571.046448 281.193939 575.967163 283.207367 289.524628 293.228668 1077.058716 295.208008 786.722229 295.244934 670.738159 297.226196 815.122864 299.203613 398.120972 301.220673 180.714722 309.221161 170.439285 309.261902 59446.71875 309.283081 174.413864 313.220581 369.455505 315.237854 299.888306 317.250824 208.667786 319.246277 4310.014648 327.273834 2770.177734 331.268188 233.846909 337.257507 17548.320312 345.282501 175.658783 355.244965 229.68483 355.268494 50431.113281 373.278625 19295.351562 391.287506 561.277039 425.344696 6821.083008 443.348633 235.68457 443.355316 891.198425 461.364136 1063.432617 END IONS BEGIN IONS TITLE=CCMSLIB00017427555 PEPMASS=440.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_3-methyl-2-butanol [M+H-2H2O]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427555 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427555 SCANS=27 79.053932 574.263245 81.069969 1782.174316 83.084862 443.628174 85.065163 1519.166748 91.054642 1143.912964 93.070183 2261.110352 95.085625 2445.888184 99.043938 1026.473389 101.059593 2838.699707 105.069351 2992.358398 107.084885 3252.822021 109.100502 3453.852051 111.079552 518.224121 113.058594 2152.202637 117.069138 1108.087402 119.084648 4358.430664 121.064026 644.327698 121.099762 3211.183594 123.080528 419.449402 123.115402 1142.608276 125.094627 564.880554 129.067184 1406.945435 131.083923 3650.196045 133.099884 3635.640869 135.07933 449.129822 135.115799 2624.94751 137.09314 611.861938 141.067398 768.932373 142.075958 447.370575 143.084305 3490.550781 145.099747 6543.451172 147.079041 450.595673 147.115692 5128.33252 149.094406 1488.599976 149.131271 2036.958862 151.110336 1187.311523 155.083954 1538.765015 157.099991 5169.588379 159.078491 580.492798 159.115402 7048.004883 161.094589 717.148071 161.131195 5382.688965 163.111237 1662.935913 163.14679 1684.782837 165.089233 489.779388 165.126007 638.560059 167.083954 595.402039 169.09848 1444.916992 171.116058 3795.978516 171.136719 743.30365 173.095322 624.064026 173.131226 2479.997314 175.074371 683.285828 175.110229 1119.507202 175.145935 1160.938599 177.126343 750.523804 181.101318 616.793091 181.122284 439.935364 183.116241 3280.410889 185.13176 4955.382324 187.11203 1718.457153 187.147354 2330.238281 189.089142 482.867493 189.127319 1168.921875 191.105576 1973.462891 193.121964 1174.19165 195.117752 1122.695435 197.132095 11246.741211 199.148239 5960.263672 201.125519 520.375854 201.148468 1012.429443 201.163483 1613.368286 203.105637 897.625061 203.143005 1016.862854 205.123108 2367.584229 207.137314 435.849487 209.13327 1601.162231 211.148254 5117.162598 213.127762 491.94635 213.164307 16363.045898 215.104172 433.385559 215.143127 1836.600098 215.180573 863.661743 217.159363 737.756348 219.137924 1068.805176 221.132843 648.689636 223.1492 2086.970703 225.128403 1745.416382 225.164551 4086.725586 227.143997 3157.377197 227.18045 778.966187 229.159302 1185.736816 231.139496 1283.791016 231.17601 6227.479004 233.154083 590.803406 235.148956 1375.704956 237.164841 1605.5625 239.143158 749.414612 239.180313 4229.421387 241.160141 1831.651489 241.195648 1969.5802 243.13974 12296.592773 245.154892 4194.340332 247.171631 816.692261 249.166962 666.331482 251.180908 1479.529297 253.160889 2214.102783 253.196945 2233.05957 255.175552 850.122375 255.212097 574.774841 257.156708 3699.362549 257.190796 1002.228455 259.169708 1292.691284 259.208527 559.261963 261.167938 578.997559 265.196014 866.499268 267.175842 631.149353 271.172028 2491.283203 275.181793 656.243408 275.203583 1231.219727 277.198578 1698.180908 279.177979 665.335266 279.215027 586.993652 281.1922 519.254822 285.187439 610.147156 291.211548 736.08374 293.194427 1993.387085 293.229248 2020.597534 295.209808 4050.352295 297.187408 889.946594 297.260651 435.154663 299.204163 595.799072 307.245789 29974.863281 311.202942 920.426025 311.240753 513.540283 313.221649 1011.683472 317.23053 5129.755371 325.256744 28579.367188 329.251282 438.410034 335.241058 21891.835938 343.267395 4792.460938 353.251984 87350.265625 353.274811 1211.931885 371.262115 27626.951172 389.272705 17958.515625 407.281097 600.745789 423.329041 10697.679688 441.338776 12718.251953 459.35022 1499.053467 477.359619 2478.809814 END IONS BEGIN IONS TITLE=CCMSLIB00017427556 PEPMASS=477.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3-alpha-7-beta-12-keto_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427556 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427556 SCANS=28 79.053932 574.263245 81.069969 1782.174316 83.084862 443.628174 85.065163 1519.166748 91.054642 1143.912964 93.070183 2261.110352 95.085625 2445.888184 99.043938 1026.473389 101.059593 2838.699707 105.069351 2992.358398 107.084885 3252.822021 109.100502 3453.852051 111.079552 518.224121 113.058594 2152.202637 117.069138 1108.087402 119.084648 4358.430664 121.064026 644.327698 121.099762 3211.183594 123.080528 419.449402 123.115402 1142.608276 125.094627 564.880554 129.067184 1406.945435 131.083923 3650.196045 133.099884 3635.640869 135.07933 449.129822 135.115799 2624.94751 137.09314 611.861938 141.067398 768.932373 142.075958 447.370575 143.084305 3490.550781 145.099747 6543.451172 147.079041 450.595673 147.115692 5128.33252 149.094406 1488.599976 149.131271 2036.958862 151.110336 1187.311523 155.083954 1538.765015 157.099991 5169.588379 159.078491 580.492798 159.115402 7048.004883 161.094589 717.148071 161.131195 5382.688965 163.111237 1662.935913 163.14679 1684.782837 165.089233 489.779388 165.126007 638.560059 167.083954 595.402039 169.09848 1444.916992 171.116058 3795.978516 171.136719 743.30365 173.095322 624.064026 173.131226 2479.997314 175.074371 683.285828 175.110229 1119.507202 175.145935 1160.938599 177.126343 750.523804 181.101318 616.793091 181.122284 439.935364 183.116241 3280.410889 185.13176 4955.382324 187.11203 1718.457153 187.147354 2330.238281 189.089142 482.867493 189.127319 1168.921875 191.105576 1973.462891 193.121964 1174.19165 195.117752 1122.695435 197.132095 11246.741211 199.148239 5960.263672 201.125519 520.375854 201.148468 1012.429443 201.163483 1613.368286 203.105637 897.625061 203.143005 1016.862854 205.123108 2367.584229 207.137314 435.849487 209.13327 1601.162231 211.148254 5117.162598 213.127762 491.94635 213.164307 16363.045898 215.104172 433.385559 215.143127 1836.600098 215.180573 863.661743 217.159363 737.756348 219.137924 1068.805176 221.132843 648.689636 223.1492 2086.970703 225.128403 1745.416382 225.164551 4086.725586 227.143997 3157.377197 227.18045 778.966187 229.159302 1185.736816 231.139496 1283.791016 231.17601 6227.479004 233.154083 590.803406 235.148956 1375.704956 237.164841 1605.5625 239.143158 749.414612 239.180313 4229.421387 241.160141 1831.651489 241.195648 1969.5802 243.13974 12296.592773 245.154892 4194.340332 247.171631 816.692261 249.166962 666.331482 251.180908 1479.529297 253.160889 2214.102783 253.196945 2233.05957 255.175552 850.122375 255.212097 574.774841 257.156708 3699.362549 257.190796 1002.228455 259.169708 1292.691284 259.208527 559.261963 261.167938 578.997559 265.196014 866.499268 267.175842 631.149353 271.172028 2491.283203 275.181793 656.243408 275.203583 1231.219727 277.198578 1698.180908 279.177979 665.335266 279.215027 586.993652 281.1922 519.254822 285.187439 610.147156 291.211548 736.08374 293.194427 1993.387085 293.229248 2020.597534 295.209808 4050.352295 297.187408 889.946594 297.260651 435.154663 299.204163 595.799072 307.245789 29974.863281 311.202942 920.426025 311.240753 513.540283 313.221649 1011.683472 317.23053 5129.755371 325.256744 28579.367188 329.251282 438.410034 335.241058 21891.835938 343.267395 4792.460938 353.251984 87350.265625 353.274811 1211.931885 371.262115 27626.951172 389.272705 17958.515625 407.281097 600.745789 423.329041 10697.679688 441.338776 12718.251953 459.35022 1499.053467 477.359619 2478.809814 END IONS BEGIN IONS TITLE=CCMSLIB00017427557 PEPMASS=365.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=Bis-nor-chenodeoxycholic-acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C1 INCHI=InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-19-17(7-9-22(15,16)3)21(2)8-6-14(23)10-13(21)11-18(19)24/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14+,15+,16-,17-,18+,19-,21-,22+/m0/s1 INCHIAUX=WQUYUZJNAIWNRJ-JWWUQCTPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427557 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427557 SCANS=29 55.05484 33.180862 57.069561 26.399942 67.054459 43.834831 69.070175 34.360867 71.049179 53.649971 79.054146 110.815285 81.072227 53.430229 83.049385 45.567883 85.100983 84.986343 91.053223 33.626957 93.070107 162.7341 95.085609 156.837952 97.064011 30.514475 97.10154 82.057693 99.081017 51.647209 105.070183 33.557285 107.083527 96.617432 109.101234 42.762131 113.059654 18.255732 113.096024 268.694824 119.085892 27.564648 121.100235 14.482648 121.101311 174.724792 123.081787 37.117149 125.096497 42.367058 131.086075 47.403797 133.099655 88.910339 135.116348 35.96904 139.111938 320.555328 141.127167 30.486135 145.120972 64.756149 147.113312 44.311878 149.09584 133.237869 149.133804 18.70126 151.112396 25.406494 153.125092 37.567989 155.10788 102.300674 157.101639 35.872471 157.125748 41.827614 165.129868 122.53064 167.106033 83.46154 169.12323 43.601746 171.100998 68.134056 175.112823 20.370468 179.142288 53.920349 181.122238 50.459492 183.137848 161.277313 185.116425 118.178406 185.121033 52.545712 191.14563 14.821033 193.120071 62.296921 211.133514 64.049324 216.129929 14.399485 217.192856 33.941319 221.154221 42.874928 231.210114 51.674736 241.140717 50.172054 241.196304 31.23691 243.195114 223.813919 253.191483 26.00787 259.156006 23.746536 259.20578 95.838509 267.157776 44.874836 277.216797 341.052399 277.222443 32.913395 295.226532 311.487915 351.250702 99.073189 369.194946 27.050158 369.261536 82.319946 387.212677 47.956406 387.237122 65.578743 387.25174 3337.36377 387.256195 52.3535 387.269775 28.413729 387.276489 149.133011 387.309479 26.555525 388.244324 26.560545 388.249908 64.538025 388.291046 22.102015 405.257965 35.937439 END IONS BEGIN IONS TITLE=CCMSLIB00017427558 PEPMASS=423.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12a_methyl 4-hydroxyphenylacetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC[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]3C[C@H](O)[C@]12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1 INCHIAUX=DLYVTEULDNMQAR-GVFWELEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427558 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427558 SCANS=31 81.070595 85.928307 93.070297 41.405235 95.085487 32.199993 107.083984 62.217926 133.101028 54.806568 145.100906 77.331764 147.11499 98.567261 149.094772 34.46468 149.131409 34.752495 159.112457 100.233498 161.130707 120.114014 163.109818 39.277107 173.132828 69.90834 185.133514 41.377907 187.14798 104.03476 211.150879 39.197998 213.164185 93.90094 221.154388 59.534588 223.153381 42.439568 241.198547 53.552311 277.219757 94.053307 296.231476 36.151569 319.246674 102.778038 337.254944 51.789276 369.28064 167.131882 369.285492 362.809601 387.290497 116.183105 423.279205 41.38287 END IONS BEGIN IONS TITLE=CCMSLIB00017427559 PEPMASS=448.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a_2-amino-2-methyl-1-propanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C28H49NO3/c1-18(6-11-25(31)32-17-26(2,3)29)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,4)24(21)13-15-28(22,23)5/h18-24,30H,6-17,29H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1 INCHIAUX=NFNOTKCPICFZHX-CUYCEIPOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427559 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427559 SCANS=32 55.053967 252.716034 67.053787 521.307739 72.080666 4161.320801 73.064636 1223.223145 79.053917 379.572662 81.069778 2430.770996 83.085075 328.504913 85.064766 1866.804077 90.091545 41033.757812 91.054283 891.884155 93.070091 1366.511353 95.085434 3225.402588 100.075989 1525.896362 100.112389 497.581818 105.069099 1545.444702 105.074356 322.929443 107.08577 2674.501709 109.100861 2638.629639 111.079559 545.343506 114.091835 360.168854 117.069908 621.386414 119.084831 2324.036133 121.10099 3957.362793 123.079788 465.157623 123.116577 708.523132 125.096191 328.114655 126.091026 528.651062 127.075676 391.804474 131.085068 1019.038879 133.100937 3192.717529 135.11644 5987.092285 137.095322 690.477295 137.131058 451.016846 140.107254 366.250153 142.122726 451.44519 143.084686 349.584442 145.10054 2123.510498 147.116486 4258.843262 149.095398 799.51239 149.131836 5840.639648 151.111511 1626.294067 151.147903 314.778534 154.121536 622.13385 157.100449 714.157166 159.115997 3422.990723 161.132187 4988.911133 163.110245 1189.19043 163.147537 3783.242432 165.126755 732.981506 168.137772 752.18103 171.116837 726.373291 172.131668 755.128723 173.131989 2840.188965 175.147125 2682.640381 177.126419 4189.062012 177.164047 1628.39978 179.141357 869.923157 180.137009 509.948334 182.154037 515.525818 185.131805 823.44342 187.14743 3127.497314 189.126144 290.399017 189.162598 2701.348389 191.142639 2043.520142 194.153076 445.654602 195.136841 304.257721 196.169418 460.062744 199.147247 1602.330811 201.162888 2825.284668 203.142807 416.607025 203.179382 2099.763916 205.157776 1415.106812 208.167694 412.410553 213.163391 3227.994873 215.179138 3592.372803 217.157425 423.731171 217.195496 2243.49292 219.173111 550.451416 221.153534 313.731781 222.186218 372.421783 225.162567 313.936615 226.179871 266.656403 227.179428 2546.668457 229.195312 2052.803223 231.174194 1629.218384 231.212204 506.127747 233.190048 631.830261 234.186462 297.9133 240.197632 285.825348 241.195633 2737.108643 243.210571 966.100464 245.191513 1122.749634 247.166275 288.689514 253.195633 598.165039 254.211563 448.765381 255.211838 624.516296 257.22702 448.432556 259.205811 1055.627075 262.21814 452.572205 263.201263 259.928009 266.21405 473.397339 267.211853 731.65387 268.226471 279.995605 273.223907 253.675461 276.231598 310.674225 276.240601 247.089569 281.231781 496.363403 285.223236 744.767822 295.243073 321.081268 297.259491 300.202667 299.275543 371.54129 308.2612 466.699951 317.24942 370.70282 323.277008 17170.101562 335.239532 292.993011 341.287567 22840.314453 353.256226 413.660614 357.282684 1102.073975 358.286072 255.266022 358.313995 8615.926758 359.297302 398.804199 371.25885 510.760284 376.32547 930.558044 403.287781 987.333374 412.360992 425.869354 413.344543 3915.48584 430.336853 680.082397 430.370422 106028.828125 431.353668 4342.70459 448.343384 1197.626465 448.380585 263459.25 448.407684 1971.252197 448.940155 475.301392 448.965576 1046.842529 END IONS BEGIN IONS TITLE=CCMSLIB00017427560 PEPMASS=475.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a-hydroxylithocholic-acid_2-heptanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(C)OC(=O)CC[C@@H](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/C31H54O3/c1-6-7-8-9-22(3)34-29(33)15-10-21(2)26-13-14-27-25-12-11-23-20-24(32)16-18-30(23,4)28(25)17-19-31(26,27)5/h21-28,32H,6-20H2,1-5H3/t21-,22?,23?,24-,25+,26-,27+,28+,30+,31-/m1/s1 INCHIAUX=UWXZMMPNOCYNLB-BAESUHJQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427560 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427560 SCANS=34 47.243233 35.0 57.739216 32.0 77.219032 34.0 79.056694 91.0 80.266693 35.0 81.07402 78.0 86.100769 73.0 95.088547 86.0 107.086586 119.0 109.100784 222.0 117.545128 35.0 119.084816 158.0 121.100571 126.0 129.10376 43.0 129.603119 29.0 131.087814 104.0 133.10228 118.0 134.075729 64.0 135.078415 83.0 140.107056 144.0 146.907883 34.0 147.112473 58.0 147.120514 72.006493 157.102127 63.0 159.114563 107.0 162.917038 48.0 169.096741 94.0 170.110626 73.0 175.155045 70.0 183.118164 47.0 185.137268 102.0 186.120026 73.0 189.100143 58.0 196.245346 30.0 201.171982 57.0 206.515457 30.0 209.137115 46.0 211.153976 54.0 221.092026 73.0 237.617737 29.0 263.184937 73.0 263.191315 46.0 268.335419 33.0 270.213623 56.0 277.205109 71.0 283.132446 78.0 291.223419 60.0 293.284668 49.0 295.114136 73.0 309.284424 104.0 318.773071 33.0 319.10611 69.0 320.145081 75.0 327.283112 58.0 334.241821 30.0 337.264648 75.0 345.205597 89.0 349.00885 111.0 350.268921 33.0 357.233337 42.0 373.229645 68.0 374.819122 37.0 394.324738 42.0 395.346161 77.0 413.271332 70.0 416.468597 35.0 430.240082 38.0 430.283051 67.0 430.315796 42.0 430.348053 4657.262207 430.371918 228.0 430.483643 58.0 430.497986 90.0 431.122589 43.0 431.585693 35.0 431.665619 29.0 432.931335 42.0 441.302063 112.0 460.468445 47.0 473.961334 73.0 474.317963 71.0 475.111603 98.0 475.229492 69.0 475.246704 83.0 475.275024 52.0 475.343781 134.129028 475.406189 23344.753906 475.429535 130.0 475.442444 47.0 476.187103 52.0 476.309845 62.0 476.38089 41.0 477.178009 31.0 477.824829 32.0 493.198944 29.0 502.225861 31.0 558.937256 34.0 605.591003 31.0 610.808105 32.0 627.821899 32.0 753.202759 34.0 868.239014 31.0 982.523499 32.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427561 PEPMASS=477.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7a, 12k_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-LDONNGNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427561 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427561 SCANS=35 79.054268 435.363098 81.070396 1704.756104 83.049522 396.908112 83.086716 443.66333 85.064705 661.750671 91.054321 1257.311157 93.069954 2235.142822 95.085213 2900.494141 99.043388 998.757324 101.05864 3558.1604 105.068237 3018.215332 107.08387 3471.998047 109.099052 3077.359863 113.057922 1363.437988 115.052902 553.445862 117.067993 966.487427 119.083771 3413.188477 121.099258 3497.444092 123.078705 997.412476 123.113914 902.141663 125.092659 680.109375 128.058533 589.654968 129.066757 621.38324 131.082779 3683.467773 133.099548 2791.59082 135.078934 890.29541 135.115311 1807.808228 137.093582 468.87027 141.068329 404.029846 141.088699 458.252869 143.08374 3329.522949 145.099716 8819.307617 147.115082 7961.892578 149.095703 545.625061 149.131439 2109.322998 151.109604 791.799438 153.089844 397.463165 155.084763 1482.820923 157.100342 4818.860352 159.080078 546.733276 159.116226 6767.61084 161.131714 4618.042969 163.111404 4907.120605 165.128403 657.100586 167.085342 423.691589 167.107025 410.899261 169.101151 2066.388184 171.117477 4167.067871 173.097336 642.223267 173.132599 2073.200684 175.112457 839.625122 175.149109 1220.193604 177.128494 459.665466 181.102386 900.349304 181.123688 2029.68396 183.118515 3165.301758 185.097519 623.606384 185.133759 5355.537598 187.113708 692.66803 187.149826 1770.818604 189.091705 394.297211 189.128571 721.856628 189.164886 556.08844 191.10997 2442.48999 193.124619 1683.463013 195.119202 1192.682983 197.134949 11709.158203 199.151245 7978.841309 201.152603 590.508484 201.166962 1524.835815 203.144043 706.674927 205.125427 799.044189 207.140503 378.788879 209.135742 2620.30542 211.15213 6338.749512 213.131104 700.020203 213.167938 18247.216797 215.14743 2202.063721 219.141159 842.966614 221.138382 405.122314 221.156372 423.30957 223.152435 1477.46814 225.132919 2104.631836 225.168686 5988.069336 227.147949 4790.891113 227.184631 801.240662 229.163483 1683.473511 231.143356 941.92157 231.179993 9637.347656 233.161072 465.635773 235.153793 1920.712769 237.169083 1773.252808 239.151077 874.445801 239.18512 3869.524414 241.164719 1622.665649 241.201065 2418.593018 243.144485 42310.402344 245.160202 9574.321289 249.170013 677.893921 249.192032 504.462372 251.186279 1841.868652 251.207031 3743.341309 253.165436 3613.225342 253.202194 1797.65979 255.180527 763.983093 257.160095 3751.402588 257.196564 1017.950134 259.175598 1856.413452 259.212952 385.38623 263.186371 550.862915 265.206024 798.733826 267.180328 1176.991089 271.176849 10228.59082 275.186951 550.032837 277.204163 779.636353 279.181152 770.190369 279.202789 1502.219604 279.216431 941.39679 281.199127 472.951965 283.176758 437.229858 285.192505 5813.849609 291.216827 1327.845825 293.198181 1155.749634 293.233673 2618.165283 295.213531 3629.814697 297.191223 2619.382324 299.207825 650.779541 305.233734 409.898834 307.249969 47434.261719 311.208191 1340.712891 311.24231 679.8974 313.224579 720.493774 317.235107 4783.772461 325.260773 9297.09082 329.251312 585.688416 335.244324 40154.917969 341.251068 480.21228 343.270325 1887.238892 353.230316 477.115631 353.253693 151592.0 353.276489 2938.693604 369.285309 452.394226 371.263672 30958.775391 389.273102 22658.646484 407.281799 621.326172 413.34375 429.521637 423.328033 13121.000977 441.337708 17393.136719 459.348785 1600.802856 477.357513 2988.85791 END IONS BEGIN IONS TITLE=CCMSLIB00017427562 PEPMASS=541.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7a, 12k_(R)-(-)-methyl mandelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OC(=O)[C@H](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/C32H44O7/c1-18(9-12-27(36)39-30(38)29(37)19-7-5-4-6-8-19)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(33)15-20(31)16-25(28)34/h4-8,18,20-25,28-29,33-34,37H,9-17H2,1-3H3/t18-,20+,21-,22-,23+,24+,25-,28+,29-,31+,32-/m1/s1 INCHIAUX=GKKUYSPFHPZFKX-NSOCBJCUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427562 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427562 SCANS=36 71.050072 69.0 77.039581 90.0 79.052216 128.0 81.070358 65.0 86.097878 62.0 93.070755 61.0 97.100273 100.0 101.057526 67.0 101.060501 157.0 105.070274 147.0 107.048386 285.0 109.061012 77.0 109.097076 80.0 111.078384 65.0 118.08622 150.0 121.097343 94.0 123.042091 94.0 123.078209 76.0 127.049255 78.0 131.084534 80.0 133.083725 68.0 135.042862 695.811401 139.073212 80.0 139.110443 88.0 143.084061 237.0 145.09935 282.0 151.112167 110.0 159.111847 73.655922 159.117737 105.344078 159.119446 80.0 161.13063 154.0 161.134933 84.0 163.146835 67.0 169.102448 69.0 171.113953 69.0 172.126114 67.0 179.177231 87.0 183.117889 93.0 185.124588 62.0 186.140594 103.4646 187.116913 100.0 191.106873 163.0 195.118423 55.0 197.13446 477.537567 197.19693 70.0 199.148758 258.0 201.158798 74.0 201.188187 67.0 209.117935 131.0 209.137314 155.0 211.154785 78.0 213.159714 104.0 213.165756 113.0 215.146622 89.0 219.134918 65.0 219.142227 169.0 225.166031 170.0 225.176407 102.0 227.152954 65.0 239.146255 81.0 241.164642 82.0 243.142502 818.386597 245.158325 471.128571 248.182297 74.0 249.170334 62.0 253.198227 217.0 257.161072 190.0 259.169708 71.0 262.166168 76.0 263.191193 70.0 269.196899 101.65126 271.174408 168.0 271.184021 177.0 283.182434 136.0 283.212952 86.0 285.182312 73.0 285.193176 294.413788 291.216339 185.0 293.239471 69.0 295.163635 73.0 295.21521 250.0 297.191559 149.0 299.209991 110.0 307.250244 1654.52417 311.206146 139.0 312.921173 77.0 316.158295 84.0 317.234711 462.347839 325.259705 1005.369202 327.207825 147.0 335.244415 934.462097 338.076904 73.0 341.25351 116.0 343.270386 62.0 347.833344 64.0 351.04425 72.0 351.229126 69.0 352.817352 50.0 353.253967 5926.553711 353.277679 99.0 354.243866 65.0 354.260651 419.0 359.838379 79.0 368.269684 65.0 371.266174 1579.543823 371.301392 69.0 377.139557 90.0 383.21637 97.0 387.259613 69.0 389.271179 1333.40979 390.285217 77.0 391.105499 69.0 407.287628 152.0 479.335205 66.0 487.275879 71.0 505.290131 147.453491 523.309814 47.0 523.359497 65.0 523.370789 90.0 540.273743 70.0 540.413635 31.0 541.247437 76.0 541.345276 73.0 542.40094 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427563 PEPMASS=597.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=DCA_farnesol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H64O4/c1-26(2)10-8-11-27(3)12-9-13-28(4)21-23-43-37(42)19-14-29(5)33-17-18-34-32-16-15-30-24-31(40)20-22-38(30,6)35(32)25-36(41)39(33,34)7/h10,12,21,29-36,40-41H,8-9,11,13-20,22-25H2,1-7H3/t29-,30-,31-,32+,33-,34+,35+,36+,38+,39-/m1/s1 INCHIAUX=XETQTBZRUXASJJ-GNJSDFAQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427563 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427563 SCANS=37 81.070923 85.859528 95.085739 58.699848 121.101875 150.374573 123.11512 67.365288 137.130371 75.422249 227.175934 42.562649 397.270203 160.243652 400.981628 33.027859 415.256531 189.968033 415.281342 30948.761719 415.298981 59.238556 415.645874 44.679966 433.288696 97.320511 618.48999 58.466526 618.785706 21.614531 618.928101 28.566698 619.390869 78.627777 619.403687 76.432724 619.425171 156.664963 619.437439 78.48642 619.468994 101528.40625 619.653625 38.754578 619.726807 23.778965 619.739868 50.905659 620.024719 44.058559 620.081055 19.262646 620.132935 20.082142 620.155701 281.196655 620.436279 172.12825 620.448486 58.441559 620.544067 38.106094 620.65918 22.626036 620.840454 18.303827 621.102051 35.011875 621.253052 16.469059 621.532715 17.476585 621.834229 26.368464 END IONS BEGIN IONS TITLE=CCMSLIB00017427567 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427567 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427567 SCANS=42 35.617126 19.084684 37.008556 203.483231 39.023647 291.856812 39.025932 51.199963 43.006603 85.962418 43.018436 9613.015625 43.025211 72.199898 43.029064 44.6492 46.988873 35.502941 50.015968 429.647797 51.023327 3619.044434 51.027355 75.254562 53.003002 482.836243 53.039558 703.428833 55.018364 584.035034 62.014771 128.899231 63.022972 490.793884 65.038841 1078.122314 67.019287 53.071167 67.054504 73.347496 68.93148 13.798809 68.997002 2383.439697 69.000175 155.83905 69.044556 41.089367 72.937248 236.787674 74.016693 61.290981 77.025215 51.480759 77.038635 22287.970703 77.046791 104.592781 78.045753 259.078003 78.048706 139.748001 79.018074 47.117233 79.053986 3203.297363 79.058098 164.17067 80.053825 45.2052 81.03273 205.48468 83.049355 209.569153 89.038849 409.522736 89.939957 24.045584 93.03347 341.101776 93.068237 36.08778 95.049538 57.286102 105.04586 52.756817 107.023941 21.377386 107.0336 87.909012 107.049515 29164.068359 107.085876 17.296036 109.029831 54.9753 111.044472 1141.264648 111.079262 71.685257 116.994751 136.142136 134.99382 25.920181 135.044403 13213.517578 137.022568 79.109444 152.064743 49.562012 153.054855 4846.271484 153.068161 71.559441 END IONS BEGIN IONS TITLE=CCMSLIB00017427568 PEPMASS=449.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 12k_1,3-propanediol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C27H44O5/c1-17(5-10-25(31)32-14-4-13-28)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-23,28-29H,4-16H2,1-3H3/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1 INCHIAUX=SNRIJCPQQNPFTI-RMXYKXGFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427568 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427568 SCANS=43 67.055 1764.913086 69.070656 871.374695 77.039009 1293.981567 79.054558 1779.233154 81.070107 6449.718262 83.08548 2904.015381 85.065063 1902.174072 91.054436 4606.729004 93.070091 7813.037598 95.085739 11138.631836 97.064781 616.554321 99.044014 1670.304565 101.059929 1994.077515 105.070122 9910.929688 107.085831 15373.553711 109.064491 601.183167 109.101532 13350.849609 111.08062 1878.545654 113.059898 2379.662354 115.054047 710.105164 117.070015 2933.083252 119.085663 13220.267578 121.101379 10506.667969 123.081001 2022.493774 123.117538 2716.160889 125.096138 2435.585693 127.075058 585.77594 128.062531 715.463257 129.069412 1469.359741 131.085358 7897.585449 133.101166 13071.136719 135.080124 1877.574463 135.117081 8824.702148 137.095566 1441.556274 139.074951 1021.082336 141.070267 649.805786 143.085434 6111.072266 145.101242 89231.867188 147.080887 818.102051 147.117004 22908.90625 149.096024 2302.30957 149.132507 32836.222656 151.111771 1936.27356 153.090149 1359.386597 155.08548 1865.781738 157.10083 7674.302246 159.116684 18066.921875 161.096649 854.420837 161.132416 16302.989258 163.111588 1458.5896 163.148163 10027.941406 167.105865 935.827576 169.101685 2063.856934 171.101364 1081.898438 171.116287 6360.003418 173.095078 760.390015 173.132416 8445.819336 175.110657 1802.161011 175.147354 4436.358887 177.090851 620.791626 177.12825 1214.280884 177.163757 3150.435303 179.106262 1844.392456 181.101044 1073.967529 181.121796 774.792236 183.116348 3447.269287 184.125 816.607544 185.095886 773.767944 185.132675 11132.148438 187.111786 1609.346436 187.147491 8836.735352 189.126968 1793.469971 189.163651 3234.19751 191.107315 3148.405273 193.122803 5107.563965 195.11673 1117.24353 197.132278 3184.889893 199.147934 33039.058594 201.127151 728.094421 201.163834 23701.728516 203.142105 874.308777 203.179688 2539.825684 205.122787 3056.778809 207.138702 1819.445435 209.132721 4898.433105 211.147629 5701.041016 213.163895 22044.408203 215.143906 1323.560669 215.179367 25822.871094 217.160019 870.918518 217.195511 871.453735 219.139191 2628.627197 221.151764 980.231323 223.148163 3880.111816 225.163818 5733.351562 227.143463 8316.631836 227.179504 15705.876953 229.159027 6871.240234 231.137344 1535.108643 231.174789 1364.194092 233.153946 2825.649414 235.169174 836.947876 237.16301 3084.432373 239.178421 2569.564453 241.158478 2652.596924 241.195129 4576.921387 243.17392 2483.13623 245.153641 17221.246094 247.169357 6007.530273 249.164352 731.550598 251.178391 1021.74939 253.195404 3000.503418 255.174469 8173.852539 257.190063 888.157898 259.169189 9700.383789 261.185303 5016.151855 263.179535 1597.058472 267.208344 1139.282837 269.189545 1105.556396 271.204071 567.729065 273.184845 3999.215576 277.195465 1290.608887 279.210266 2679.342773 281.189575 1928.242065 281.228394 1322.020142 285.185822 660.550415 287.200195 695.617981 293.226105 3911.187744 295.205963 2679.98291 295.24231 1859.75769 297.221893 3327.118896 299.200195 1319.76001 301.215118 632.916077 309.224152 700.222717 309.258392 275878.28125 309.280884 12126.332031 309.723846 768.405701 309.745667 1221.669189 313.215912 1566.756226 315.232086 760.981506 319.242401 17814.535156 327.268555 12958.532227 337.252869 75265.523438 345.278778 1114.112427 355.263733 200358.6875 355.286774 9279.18457 373.273987 80402.867188 413.305725 10412.183594 431.315582 18145.201172 449.327515 2435.755371 END IONS BEGIN IONS TITLE=CCMSLIB00017427569 PEPMASS=493.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12a_2-methyl-3-pentanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(OC(=O)CC[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]3C[C@H](O)[C@]12C)C(C)C INCHI=InChI=1S/C30H52O5/c1-7-25(17(2)3)35-27(34)11-8-18(4)21-9-10-22-28-23(16-26(33)30(21,22)6)29(5)13-12-20(31)14-19(29)15-24(28)32/h17-26,28,31-33H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23+,24+,25?,26+,28+,29+,30-/m1/s1 INCHIAUX=KXMWRDVSSIVSBT-ZSTRWVLQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427569 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427569 SCANS=44 84.246239 231.75444 86.296684 484.464233 91.249695 292.968658 93.262947 147.762238 95.276253 193.685562 99.254784 80.372536 100.262421 160.438446 103.306114 733.973511 105.250404 194.56601 107.2649 603.185608 109.278931 89.034431 112.249466 5964.021973 114.263168 835.362793 119.252411 379.646851 121.265503 345.811432 122.270653 83.903809 123.245491 108.614723 123.279053 87.816628 131.241409 313.864349 133.253815 543.065491 135.268677 133.056656 140.253922 492.861908 141.216248 82.293198 143.227112 215.333359 145.242798 834.635803 147.256241 776.752441 149.268539 232.708145 151.247589 157.628815 154.254654 166.909592 157.234085 262.726715 159.245895 615.047852 161.259171 491.723236 163.230148 80.735199 163.235138 117.131317 163.26976 106.901543 166.247635 96.908684 170.221725 79.790871 171.235794 307.928253 173.246857 334.177185 173.25354 107.201202 175.262619 191.651688 177.239044 81.788795 183.223572 166.451553 185.233154 148.638428 185.239212 422.422394 185.270264 79.262451 187.251724 554.74707 189.231003 102.532867 194.255432 76.758957 197.229843 74.226433 199.241013 225.791504 201.257126 168.012802 203.230911 94.899681 206.241562 147.40152 209.218613 256.897156 211.235764 500.204132 213.247284 396.518402 223.223343 92.583275 225.23877 167.108154 227.253235 196.463394 229.225418 169.475327 237.230881 116.843307 239.244827 106.514442 239.250961 78.494354 241.227661 119.790306 241.25914 101.239403 253.251892 219.430252 255.266891 121.44429 263.2323 132.998535 277.240234 99.884644 277.27359 96.778854 281.229095 120.972008 286.25705 233.565338 293.26181 329.087982 295.243652 121.338364 295.275665 575.510742 296.283844 90.620544 311.265381 584.95166 313.28064 760.32489 314.283875 183.49321 319.265533 484.722412 337.271881 923.143188 338.275696 184.953186 355.27066 89.19194 355.27829 270.660797 356.276764 82.551392 394.314392 2298.021484 412.321625 10469.821289 430.306183 233.385406 430.3302 17641.158203 439.368713 675.843811 440.368439 143.395828 448.311493 91.089424 448.338989 13637.529297 448.360168 75.922035 457.37442 4489.938477 475.384857 11256.441406 475.412231 105.529701 493.289185 100.644234 493.300812 95.920967 493.365204 227.120483 493.39502 213192.46875 493.422974 734.233154 493.728333 88.983887 493.983215 300.437317 494.008881 1070.275635 494.367981 132.930634 494.373413 105.161911 END IONS BEGIN IONS TITLE=CCMSLIB00017427570 PEPMASS=555.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=nor-CDCA_tetraethylene glycol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H54O8/c1-21(18-28(35)39-17-16-38-15-14-37-13-12-36-11-10-32)24-4-5-25-29-26(7-9-31(24,25)3)30(2)8-6-23(33)19-22(30)20-27(29)34/h21-27,29,32-34H,4-20H2,1-3H3/t21-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1 INCHIAUX=VHKCLEIPFTYQKO-SWNTUXKHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427570 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427570 SCANS=45 24.35438 28.0 32.286087 25.0 56.685333 42.0 74.008095 25.0 85.941238 33.0 86.042953 21.0 100.191933 29.0 109.828644 27.0 116.838409 21.0 134.806656 27.0 135.354233 27.0 192.486633 23.0 201.041046 23.0 202.037613 50.0 208.154083 27.0 210.569702 28.0 219.068893 71.0 220.542786 23.0 227.458878 21.0 231.239777 23.0 261.078094 75.0 278.107361 22.0 281.208771 35.0 293.170654 46.0 300.615692 23.0 307.227722 32.0 326.236755 73.0 337.012085 39.0 343.255463 129.0 369.271057 83.0 389.609589 25.0 401.268799 60.0 434.579803 22.0 438.267456 61.0 449.122589 42.0 459.348785 39.0 501.355286 48.0 503.330048 63.0 508.089294 26.0 539.284668 72.0 554.282593 75.0 555.337646 51.0 558.422607 60.0 559.236633 76.0 568.827148 23.0 625.940674 21.0 633.020325 21.0 808.775696 24.0 951.532654 30.0 983.208008 27.0 1068.407837 24.0 1080.343994 28.0 1091.772705 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427571 PEPMASS=234.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=estrone [M+H-2H2O]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427571 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427571 SCANS=48 27.974844 32.0 34.085121 22.0 42.432899 23.0 43.258907 21.0 55.177982 22.0 61.487541 21.0 64.728294 21.0 65.207047 22.0 68.360291 27.0 81.070663 34.0 84.8675 37.0 84.99025 74.0 103.054947 69.0 105.06794 111.0 121.099518 123.0 128.061066 96.0 130.077606 67.0 136.327713 21.0 141.96167 33.0 142.042801 29.0 142.079254 94.0 142.943802 25.0 143.097198 59.0 153.070892 63.0 159.108322 57.0 164.05722 76.0 165.069244 203.0 167.083847 72.0 173.552704 29.0 174.135513 66.0 176.143738 107.0 178.078064 244.0 179.083878 561.110046 181.099152 43.0 189.067947 93.0 191.085678 165.0 193.101562 1194.415894 197.32193 21.0 199.147308 54.0 203.081894 29.0 203.087509 46.0 204.1082 31.0 205.100723 560.987366 207.114731 400.959198 207.175659 48.0 210.794266 23.0 216.145264 96.0 219.116867 172.0 219.129166 40.0 220.135178 77.0 234.144119 98.0 235.146484 690.717102 236.705612 22.0 247.764511 22.0 274.113007 23.0 275.076019 27.0 310.689819 23.0 382.242767 27.0 477.241211 21.0 540.999023 23.0 546.195618 23.0 679.861633 21.0 691.124878 21.0 691.342773 39.0 731.776733 31.0 786.852234 24.0 853.328308 35.0 857.371094 27.0 891.420898 23.0 959.363098 21.0 1055.876221 21.0 1064.112793 23.0 1088.219971 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427573 PEPMASS=436.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12a_dimethylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)N(C)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]3C[C@H](O)[C@]12C INCHI=InChI=1S/C26H45NO4/c1-15(6-9-23(31)27(4)5)18-7-8-19-24-20(14-22(30)26(18,19)3)25(2)11-10-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1 INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427573 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427573 SCANS=50 46.065319 283.580872 72.044678 5161.96582 77.038116 236.226669 79.054482 651.471802 81.070236 1041.391968 83.085808 395.825348 84.080841 191.739029 85.064156 184.714294 91.054604 1160.75769 93.069572 1052.098999 93.072937 201.993988 95.085312 1791.443604 97.100105 222.911362 100.075996 989.293091 105.069633 2506.468506 107.085236 2731.192627 109.100952 1476.755493 114.090935 1048.249634 117.069069 718.47052 119.084686 4187.035645 121.064384 207.099548 121.100334 2068.754639 123.079361 229.123306 123.115852 517.946777 128.06044 290.582458 128.106445 26694.208984 129.06926 468.431763 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194.595032 199.148392 6294.349121 201.164642 1990.297852 203.143433 508.965698 203.179413 201.650482 205.158524 187.85791 206.15358 449.45285 208.169983 2014.760132 209.132919 2476.556396 210.18544 373.934448 211.149017 1562.45105 213.129715 425.951233 213.164261 9184.945312 215.142471 292.864166 215.179398 1272.508179 217.15799 329.828552 220.170029 2102.85083 222.18576 2532.541992 223.148987 949.053467 224.203079 291.7276 225.165466 1240.515381 227.143661 3355.913086 227.180176 5403.979004 229.159042 965.208252 231.176285 447.367401 234.185989 2646.25415 236.201691 1317.850342 237.164368 543.627441 238.216797 218.492538 239.179337 1169.016235 241.159286 1192.908569 241.196472 3696.411377 243.175964 854.498169 245.191025 369.788361 248.200714 668.140564 249.163681 258.937897 250.217911 442.862793 252.233139 229.008957 253.195831 554.265015 255.175705 719.789551 255.207474 182.84407 255.212891 223.099777 257.190857 214.201767 260.203522 1309.245117 262.216583 640.273987 263.177979 310.515442 265.194824 279.290985 272.200714 3315.949707 274.217896 2800.542236 276.233063 479.986053 277.192627 327.81076 278.246277 208.126434 279.209564 317.295776 281.192657 606.708374 286.216492 1923.222046 288.232574 2175.892578 293.225983 817.20575 295.208832 351.750763 295.242767 4624.12793 296.250214 216.949707 300.232239 636.54248 302.250122 315.668945 309.258667 506.521942 312.232147 197.991302 313.253052 228.976166 319.242279 4210.947754 326.24707 444.771271 328.264069 1480.031006 337.253662 13691.918945 340.263306 638.414856 355.260651 475.374359 382.284821 194.5121 382.293701 242.812256 382.310822 145183.84375 382.334869 4312.136719 382.850739 674.229553 400.320831 34598.105469 418.33136 14886.15625 436.341339 5296.484863 END IONS BEGIN IONS TITLE=CCMSLIB00017427574 PEPMASS=409.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7a, 12b [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-KRHHAYMPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427574 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427574 SCANS=51 67.053635 88.0 69.068611 137.0 69.070274 72.0 79.05307 98.0 81.064972 60.0 81.069496 136.0 81.071762 100.0 83.049103 90.0 85.06459 352.0 87.04422 90.0 91.053421 176.799179 91.056267 347.200836 93.069244 168.0 93.073341 65.0 95.0849 410.0 97.066513 100.0 105.069992 730.0 107.077637 87.0 107.084976 437.656464 107.088638 177.075363 109.063889 168.0 109.101357 288.0 115.076057 117.0 117.067665 221.0 117.071083 190.0 119.083832 705.0 121.102158 316.0 123.116104 90.0 127.07338 105.0 129.070831 86.0 131.085587 573.0 131.098663 80.0 133.101044 534.049561 135.118256 139.0 139.074692 74.0 141.090256 66.0 143.08728 100.0 144.090271 150.0 145.101212 607.806458 147.117188 846.978149 151.11261 73.0 153.090729 172.0 157.09993 508.168182 157.10759 157.0 159.116226 771.521729 161.094131 92.0 161.132034 366.0 163.114136 99.0 163.147751 305.0 165.090927 84.0 169.099274 299.0 171.117371 360.0 173.101578 62.0 173.133652 975.995789 175.144333 457.0 175.152039 147.341873 178.165771 69.0 185.132431 381.0 187.151443 223.0 189.130051 81.0 189.160553 138.0 191.144974 79.0 193.125305 119.0 195.113098 94.0 195.133774 58.0 198.139709 100.0 199.148865 624.389404 201.164612 423.0 205.120331 223.0 209.153137 191.0 210.917282 60.0 211.149002 127.0 213.126877 69.0 213.162811 972.423706 213.180176 71.0 215.178574 222.0 217.160233 81.0 219.134842 75.0 221.147949 179.445953 223.150681 73.0 225.167511 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SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7k, 12k_2,3-butanediol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C28H44O6/c1-15(6-9-25(33)34-17(3)16(2)29)20-7-8-21-26-22(14-24(32)28(20,21)5)27(4)11-10-19(30)12-18(27)13-23(26)31/h15-22,26,29-30H,6-14H2,1-5H3/t15-,16?,17?,18+,19-,20-,21+,22+,26+,27+,28-/m1/s1 INCHIAUX=BGYGWTHKUACTCS-GCSZKKCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427575 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427575 SCANS=52 93.1241 84.86985 95.140228 264.278717 107.138168 74.253792 143.130463 71.717964 145.146393 168.586761 149.142197 178.174622 153.135361 115.701736 155.126068 39.568333 157.144547 165.553162 159.157654 340.064392 161.175354 199.785278 163.153046 110.288498 171.156906 108.889381 175.148712 118.691971 181.138229 78.187645 183.154999 394.291748 185.167923 101.441299 189.124832 70.701736 191.141281 58.139919 193.134583 72.695229 195.151611 384.636932 197.169495 265.069733 201.163971 72.899391 201.193588 107.171364 209.162537 220.569443 211.180954 160.456955 213.159744 154.565079 213.198105 66.736443 215.172668 121.390457 223.179504 158.355759 225.160202 118.003258 235.173813 73.308029 239.169281 169.198944 239.20575 79.092194 243.169983 200.631104 245.179413 79.003258 251.206467 88.489159 255.200027 119.263557 257.177124 127.935997 259.16095 124.657593 259.175018 61.13015 269.179565 258.984558 271.192963 128.682205 273.170441 84.304771 275.194092 49.126896 277.217194 79.657272 279.229309 98.8731 291.193115 135.510834 305.232758 147.524628 305.244568 1291.966064 309.201874 351.67569 323.253235 1595.372192 325.266815 65.037956 329.226868 103.809105 333.234528 761.187988 341.26236 191.592941 351.230194 187.139343 351.246277 3434.069336 359.274048 42.654015 369.255402 2822.297607 370.253479 189.812363 387.263123 1306.223145 387.282104 51.558563 405.269745 98.396965 441.307098 169.318695 459.315704 3812.64502 459.334686 65.958786 END IONS BEGIN IONS TITLE=CCMSLIB00017427576 PEPMASS=477.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427576 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427576 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3062.665283 173.094833 375.395538 173.131393 1759.236694 175.07489 527.321289 175.110718 811.393677 175.147308 1107.000488 177.089432 371.02005 177.125763 425.000732 179.106003 535.559204 181.101089 495.386963 183.116348 2221.078125 185.095337 341.492279 185.132248 3673.985107 187.111328 915.469604 187.148209 1433.326294 189.090164 538.330383 189.126526 1024.010986 189.162003 383.590759 191.106934 1175.217041 193.121994 1411.237427 195.11676 735.632202 197.132446 9340.144531 199.148438 4173.557617 201.127808 619.450928 201.14856 1128.72522 201.164581 1474.539673 203.106995 690.456604 203.142471 645.092468 205.123001 1258.561157 207.117706 320.1427 207.13739 366.789001 209.134033 1070.517944 211.148224 3802.441162 213.16423 14031.412109 215.143478 1973.806152 217.123444 676.586609 217.160675 767.611084 219.138321 601.812256 221.153122 322.923859 223.148651 1302.778809 225.128952 1526.560425 225.164932 2953.419678 227.145035 1912.929688 227.180023 566.661438 229.159912 1342.900269 231.138153 718.094604 231.175308 5047.942383 233.155136 511.980286 235.149048 1184.583984 237.16481 1022.416809 239.14592 917.088196 239.180923 3315.689697 241.161423 1340.497925 241.196747 1501.203979 243.139816 10249.306641 243.176239 335.883087 245.155579 2810.451904 247.168732 430.320587 249.166977 466.948975 251.181091 1167.637695 253.160721 1963.00708 253.197083 1446.295898 255.175919 615.993347 255.213989 495.909851 257.156128 2754.686768 257.191681 1325.44104 259.172089 1403.481445 259.206787 376.599884 261.151855 304.494934 261.164368 731.182434 263.180817 434.974304 265.197754 429.486725 267.178802 426.232849 271.172363 2417.070557 275.183105 608.909363 275.204285 931.487305 277.197723 1861.153931 279.177765 759.226929 279.214661 384.698975 281.19223 621.479614 285.188629 623.348816 287.202301 309.671387 291.214325 686.105957 293.193176 1769.366211 293.230103 1515.129517 295.20929 2851.709961 297.188171 1038.731567 297.262451 359.902466 299.205719 521.86908 307.210541 360.943146 307.246429 24535.458984 311.205841 1075.799194 313.220673 1085.585449 317.230103 4295.821289 325.22113 345.108521 325.257355 22135.224609 329.250946 312.819092 335.241669 19386.435547 343.267914 3639.861572 353.25235 71541.578125 371.262604 24570.974609 389.272522 14134.129883 423.329224 8379.111328 441.339752 10040.116211 459.348236 1114.26416 477.358032 1850.800415 END IONS BEGIN IONS TITLE=CCMSLIB00017427577 PEPMASS=479.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_1,2-butanediol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)COC(=O)CC[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/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-23,26,29-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23+,26+,27+,28-/m1/s1 INCHIAUX=KACDBRCUSNMTPP-WTPGFGHXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427577 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427577 SCANS=54 79.053032 163.0 91.054443 231.0 91.058144 96.0 93.071609 90.0 95.085144 219.0 105.067764 152.0 107.085175 473.0 109.100388 268.0 111.078049 95.0 113.058342 110.0 113.061485 138.0 121.10006 206.0 127.073135 655.0 128.060852 252.0 131.070358 86.0 131.081665 161.0 133.096405 219.0 133.100113 116.0 135.081238 127.0 135.115952 137.0 143.084183 127.0 145.1008 266.0 147.115479 395.643433 149.097488 111.0 149.132492 295.0 155.085175 88.0 157.101089 294.192657 159.116318 249.911118 161.091812 90.0 161.13266 660.0 163.147766 299.13208 169.097519 79.0 171.112991 192.363632 173.097519 198.0 173.13266 137.0 177.161591 78.0 181.08757 94.0 183.117401 291.0 185.13327 319.889526 189.088959 98.0 189.128311 100.0 191.14328 115.0 197.132126 699.535767 201.127747 94.0 201.161179 284.0 203.142212 111.0 203.177368 97.0 205.122894 201.0 207.138748 82.0 208.116928 77.0 209.137207 181.940277 209.155899 78.0 211.150208 289.511292 213.163589 1153.034912 215.145157 305.44519 215.177597 203.0 216.091965 88.0 217.123016 108.0 221.155823 85.0 223.148682 131.0 225.125046 115.0 225.131271 117.48658 225.163284 424.097687 227.14595 212.0 227.17421 99.0 231.137192 178.0 231.173126 192.525803 235.150818 107.800003 237.165939 181.0 239.181641 214.0 241.164185 121.524094 243.140808 1358.87085 243.164093 92.0 243.178436 160.81633 245.155502 325.0 249.169052 90.0 251.182281 114.0 253.16391 154.0 253.194611 112.226692 253.2005 207.7733 257.149323 227.0 257.156403 468.751892 257.191467 121.0 261.16507 113.0 261.192902 94.0 265.164185 56.0 265.197937 115.0 269.152466 114.0 269.158936 79.0 271.171478 259.522736 279.21698 113.0 285.185913 123.480202 289.199615 83.0 293.192352 181.0 293.227173 130.0 295.20929 178.869568 295.244598 107.0 297.196991 91.680855 299.209747 94.0 307.233856 89.131577 307.245667 1925.212891 307.273987 114.241936 311.205109 232.0 317.233521 204.0 323.239563 108.0 325.25705 2998.275391 335.231476 115.0 335.244324 1430.118652 343.263855 121.0 343.266968 161.623077 353.252716 5734.686035 354.266815 146.0 371.263641 2708.874023 389.273102 1608.705688 389.297943 110.0 425.302948 285.0 443.318115 447.903656 461.327728 10181.959961 462.340118 172.883453 480.278778 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427578 PEPMASS=533.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_5-nonanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(CCCC)OC(=O)CC[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/C33H56O5/c1-6-8-10-24(11-9-7-2)38-30(37)15-12-21(3)25-13-14-26-31-27(20-29(36)33(25,26)5)32(4)17-16-23(34)18-22(32)19-28(31)35/h21-28,31,34-35H,6-20H2,1-5H3/t21-,22+,23-,25-,26+,27+,28+,31+,32+,33-/m1/s1 INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427578 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427578 SCANS=55 107.084785 130.911682 109.099312 82.722786 145.096527 126.756317 147.114929 249.040192 159.113708 224.44223 161.133057 216.400558 163.148361 65.425735 183.11499 98.980537 185.135834 186.046509 191.107162 120.452423 197.131149 412.761749 199.147675 270.433167 201.131271 82.466118 201.16124 114.141678 201.170013 86.506493 211.148621 316.194336 213.166824 600.847046 215.141373 170.283356 217.160431 62.317593 225.167206 319.64743 231.141312 86.080757 231.174225 187.039398 243.138962 670.944885 245.156464 181.722076 253.158279 93.337425 253.164459 124.567413 257.194366 71.068451 259.171204 62.060921 271.176422 89.162216 273.190918 37.587959 285.187988 105.344986 293.195221 314.689484 293.232086 184.884293 299.203918 82.128693 307.246674 1989.665527 317.234222 109.102814 325.24231 35.682407 325.2565 1746.703369 335.241974 1351.376221 343.265594 426.301758 353.25238 6336.516602 371.261932 3314.80957 389.273743 3403.443848 407.286011 561.575745 532.388977 285.514038 533.42749 46.635181 END IONS BEGIN IONS TITLE=CCMSLIB00017427579 PEPMASS=491.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_(S)-(+)-2-hexanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC[C@H](C)OC(=O)CC[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/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=LTYIDYDAOHLHPU-YXJKSMTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427579 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427579 SCANS=56 81.069672 442.509552 83.084213 114.198219 93.07045 421.19281 95.085526 404.89151 99.043915 239.239227 105.069954 547.298523 107.08593 421.737762 117.069664 123.120872 119.084 479.664703 121.099762 652.413269 123.115601 185.381348 128.059464 130.429321 131.084854 366.843536 133.099075 920.443054 135.113876 492.624603 135.122253 105.865791 141.070435 170.909302 143.082397 123.971573 143.086639 326.047974 145.099838 1264.890503 147.115265 970.726318 149.093857 149.369766 149.129807 391.103516 151.109192 117.517036 157.100647 1112.033813 159.116074 1113.75769 161.131546 969.835449 163.111282 210.755554 163.146576 452.484528 165.090958 120.488884 165.127396 125.792885 169.101837 415.223785 171.117157 601.301392 173.131653 389.18219 175.074326 180.506668 175.111038 179.781998 175.146973 323.631989 177.09053 102.464897 179.104294 103.775093 181.100632 156.021164 181.122421 124.685356 183.116287 495.23111 185.131973 811.337708 187.110687 120.925346 187.148651 339.336151 189.089905 126.590218 189.128174 184.356415 191.104263 299.603943 193.099182 108.815117 193.121597 438.478546 197.133102 2415.460449 199.111694 147.543991 199.149475 1062.866577 201.127518 219.757309 203.108398 159.126328 205.121964 336.426605 207.136795 147.430237 209.136108 323.053711 211.14827 988.081665 213.164246 2802.824951 215.143021 429.949707 217.161026 193.861343 221.131943 115.402412 221.157394 108.086075 223.147491 385.515808 225.12735 231.707993 225.163116 716.346619 227.143967 713.594604 227.176834 229.883575 229.161179 401.233765 231.13829 228.739517 231.175552 849.287231 235.149323 256.132507 237.164322 225.747253 239.144363 155.314651 239.180099 547.656006 241.162903 173.801773 241.196793 344.801392 243.139053 2750.381348 244.146545 188.51091 245.158585 408.207153 249.16507 110.907562 251.178085 279.750427 252.194366 122.888054 253.159348 563.788147 253.196167 451.850739 255.179001 217.788437 257.15625 1082.237549 257.19281 134.210861 259.17276 447.770691 261.164825 199.198227 263.180847 159.909302 265.195801 157.220459 267.178772 215.338287 271.171814 855.127686 275.185852 175.462204 277.197784 323.050995 279.178864 240.202667 280.222076 151.852448 285.188721 186.723358 287.20636 104.625145 293.194336 665.20105 293.228485 253.50206 295.208954 761.720642 297.187408 201.535095 299.205414 385.269714 307.246155 6310.08252 311.202301 336.936005 313.222504 279.141754 317.229004 1286.76001 325.216949 123.192841 325.257172 6870.236328 335.241058 4048.831299 343.267365 1092.807983 353.252106 26938.277344 353.27356 114.083542 371.262573 11936.094727 389.251495 100.447113 389.27359 11915.792969 407.282654 1992.463745 455.354645 195.843552 473.332642 114.636436 491.368713 194.065659 END IONS BEGIN IONS TITLE=CCMSLIB00017427580 PEPMASS=183.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=syringaldehyde [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427580 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427580 SCANS=57 37.006744 375.696259 38.014973 199.283325 39.022449 4099.871094 41.038029 3194.765869 50.014618 1946.57959 51.022324 7986.139648 51.031281 121.110001 51.993099 59.406044 52.02457 75.361252 52.030075 8033.89209 53.00103 631.080811 53.011448 74.450836 55.017651 2028.353882 55.05344 64.599792 63.021343 170.160614 64.027748 154.426453 65.038277 16232.369141 66.045738 264.196655 67.053566 6004.54834 67.058754 56.050625 67.988792 161.421677 68.024582 633.320618 76.978615 89.549164 77.012428 86.58786 77.027748 269.808105 77.038086 80891.359375 77.048683 175.793533 77.343658 36.137291 78.048119 68.170418 79.017853 2250.394531 79.054062 255.409882 80.025429 6202.930176 81.033356 1493.510864 81.070198 134.862701 82.041611 344.110657 83.012268 79.134377 83.060143 178.381668 84.959007 322.409943 85.959511 54.994167 91.055252 69.680626 92.025917 155.371796 93.034004 5601.63623 94.041 820.288635 95.013062 75.862709 95.038986 102.988503 95.049545 78261.1875 95.73735 25.0 96.02037 730.743713 97.029137 14010.09668 100.954025 220.507294 102.971443 384.205231 103.972412 67.271667 105.034172 362.52655 105.045876 300.389191 107.014275 1911.026855 108.021851 1431.027954 110.03756 1852.03833 111.048531 207.113968 112.052597 181.868546 120.951881 119.689377 121.031975 326.193756 121.040565 693.220032 122.0355 167.87532 123.044952 18592.367188 124.054794 62.134377 125.024078 18390.492188 128.960907 226.429367 137.034348 54.952293 139.038895 807.864502 140.047043 29905.199219 146.95993 302.34375 147.955994 78.089584 149.020691 85.907501 153.036911 71.447914 153.054367 178.776047 154.06282 380.003479 155.069809 847.665833 174.966675 107.752708 181.049377 131.683548 END IONS BEGIN IONS TITLE=CCMSLIB00017427582 PEPMASS=153.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427582 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427582 SCANS=59 37.011009 96.088516 39.025078 371.977448 41.003002 99.448524 41.039104 73.778717 43.018353 15851.075195 43.025795 82.790649 43.67765 36.977871 50.01543 813.104614 51.023693 4506.88623 51.027859 71.442566 53.002445 516.436584 53.039051 1004.968628 55.017597 795.127258 55.054276 125.315758 58.065235 89.171059 63.006222 92.464691 63.021908 593.296997 65.039146 790.51178 67.988838 55.171059 68.997253 3551.428711 76.987282 36.392342 77.038506 26152.625 77.474586 40.651913 77.758797 28.629786 78.031662 40.994034 78.039757 293.541168 78.047211 183.843414 79.054558 4042.594482 81.034431 358.848145 83.04847 250.132584 83.052589 114.949776 92.02449 69.110641 92.04879 76.901291 92.89859 65.4366 93.032974 561.473816 95.048058 89.325958 106.043221 51.579567 107.049156 33098.390625 111.044487 1371.245361 111.058647 71.849335 135.04393 16948.982422 153.054108 4695.125488 END IONS BEGIN IONS TITLE=CCMSLIB00017427584 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427584 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427584 SCANS=61 39.02356 716.639954 43.018406 11687.87793 43.025532 79.943352 44.980541 79.55307 50.014908 376.205627 51.023342 3777.925293 53.00209 263.417908 53.038712 877.231384 55.018261 433.982422 63.022526 605.980042 65.039101 1043.941895 68.997437 3077.23999 72.937172 306.242554 77.038589 23877.966797 77.047768 107.194199 78.045898 392.991028 79.054062 2274.312256 81.03363 585.490173 83.048523 296.959564 89.038582 246.144699 92.8993 140.520248 93.034492 303.162292 105.043839 74.930031 107.049271 36294.878906 111.044144 1128.318359 115.054054 74.544029 116.999603 42.218941 121.03891 80.544029 134.013855 152.485489 134.993103 163.545914 135.009232 185.932419 135.044296 15963.699219 135.080994 56.28891 137.023193 151.124237 153.054977 4452.504883 END IONS BEGIN IONS TITLE=CCMSLIB00017427585 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=CC1=CC=C(OC)C=C1O INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427585 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427585 SCANS=62 38.932747 702.941101 42.944759 4918.953613 42.953197 126.389496 49.963665 81.298927 49.966351 96.473679 50.975994 1590.553345 52.960014 93.932632 52.996964 340.894836 54.981651 341.846375 63.002533 218.572311 65.020035 238.700531 68.985329 1855.731934 72.932098 82.326294 77.035866 11730.030273 78.043564 102.242119 78.04705 105.029449 79.052658 1755.841919 83.052261 135.172668 92.90551 42.892624 93.039192 251.382187 105.052773 79.553688 107.058495 18466.869141 111.053421 678.736877 135.050049 6957.775391 137.027191 72.216835 153.055237 2520.11792 153.069504 110.366302 END IONS BEGIN IONS TITLE=CCMSLIB00017427586 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(C1=CC=C(C=C1)CNC)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427586 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427586 SCANS=63 89.037033 96.586517 90.045944 299.699432 92.046799 95.774155 104.05117 170.016296 117.057236 685.88446 117.060501 231.159225 132.043823 519.523987 145.052887 341.087128 146.059967 1492.594116 174.055984 618.02594 175.062912 3654.376953 190.086212 2063.95166 END IONS BEGIN IONS TITLE=CCMSLIB00017427588 PEPMASS=491.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7a, 12k_(S)-(+)-2-hexanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC[C@H](C)OC(=O)CC[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/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=LTYIDYDAOHLHPU-PPJIQSSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427588 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427588 SCANS=65 67.054802 75.668465 81.069687 114.968391 85.100594 124.130959 93.069725 254.388367 95.085205 299.81427 105.067757 258.953186 107.084915 295.310913 109.098877 108.825089 109.102203 200.376495 119.085442 297.392609 121.099197 196.808243 129.067749 102.030022 131.083588 147.45639 133.09967 290.682648 135.078461 57.334305 135.113083 110.668045 143.084778 152.708252 145.100006 759.984436 147.11647 717.396362 149.094986 161.515289 149.131439 202.619476 151.073593 79.846809 155.08255 57.400871 157.100266 224.085663 159.080566 67.129578 159.115768 486.205536 161.095139 70.003212 161.131027 444.712616 163.110413 236.150986 163.116745 75.674088 163.14679 80.77755 169.100266 142.081314 171.117096 300.676392 173.096359 77.219643 175.112823 82.148491 175.146851 91.758972 179.142883 85.002007 181.09877 63.55846 181.122498 195.631531 183.116791 193.28891 183.123383 59.374504 185.130356 412.153595 187.147827 61.082333 189.163544 63.646755 191.106018 328.670746 193.121277 116.43087 197.133713 716.720337 199.147476 457.625854 201.167618 104.309631 205.123367 98.956497 209.118454 234.761887 209.132874 134.987289 211.149277 409.433685 213.166428 1215.224609 215.143021 215.727463 219.139847 65.854523 225.130264 352.561066 225.165466 481.096191 227.145386 702.205444 227.176315 87.88884 229.160782 226.823593 231.14212 88.093124 231.174637 460.825836 233.158661 58.673763 239.145187 188.472351 239.182831 111.716743 241.199554 185.45636 242.156494 103.984138 243.140167 4122.547363 245.155548 950.300293 247.173294 69.204903 249.162689 105.298126 251.188034 57.342838 252.185791 215.388107 253.164413 273.870514 255.172195 62.371704 257.153229 234.117981 259.171021 219.319931 259.210846 95.638298 261.169037 132.355652 261.184723 39.917984 265.161896 40.760757 265.195679 112.926826 265.202148 83.122162 271.172852 936.707031 277.198669 138.265625 279.178436 61.084408 280.180542 54.423584 281.192261 49.941429 285.188507 692.780334 291.215515 136.470215 293.229919 266.116852 295.19928 114.609192 295.207977 409.633911 297.187012 178.12912 297.256714 51.222103 299.200073 51.939697 299.20816 107.130638 307.209564 52.491539 307.245911 4393.033691 308.206451 52.712276 311.203583 216.931625 311.240936 52.226654 317.231659 541.530396 325.217407 52.607754 325.256012 1076.28064 325.265869 62.212456 335.243042 3032.807861 343.265228 250.877869 343.270996 98.43689 353.252136 17968.023438 371.262238 5718.605469 389.273163 4861.408691 407.284454 971.777832 455.356232 97.509338 491.371582 144.250427 END IONS BEGIN IONS TITLE=CCMSLIB00017427589 PEPMASS=234.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=estrone [M+H-2H2O]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427589 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427589 SCANS=66 27.083265 20.0 30.627966 22.0 33.95454 24.0 55.328381 20.0 60.958153 31.0 79.054153 83.0 79.056786 86.0 83.086266 62.0 91.054832 182.0 103.050842 80.0 107.085808 112.0 119.08448 85.0 121.099876 123.0 127.054001 92.0 128.060349 464.460999 133.059998 92.0 133.064194 160.0 133.100967 94.0 135.115372 62.0 137.945663 34.0 142.076141 119.0 152.059326 140.0 153.068237 187.0 155.082733 159.0 165.069275 426.0 167.083893 276.0 169.10231 50.0 169.387268 20.0 174.136856 110.0 177.069595 75.0 178.077484 914.104919 181.099487 360.013733 189.076706 43.0 191.082764 85.0 191.088684 117.0 191.095505 109.0 191.178711 73.0 193.101837 1894.559814 193.130493 67.0 193.993958 51.0 194.116287 88.0 195.85231 26.0 203.082138 80.278687 203.083862 66.0 204.084488 186.0 204.095367 69.0 205.101059 1411.0 205.203415 71.0 205.780502 37.0 208.548416 24.0 211.97934 24.0 216.505508 25.0 218.108398 86.0 219.118774 469.469025 220.116714 217.0 220.125244 1072.048218 220.14447 65.0 229.195236 22.0 232.124878 67.0 234.137619 100.0 235.148911 1351.674805 235.157562 124.275757 264.194458 24.0 286.671234 25.0 306.420593 23.0 309.362061 21.0 322.936432 33.0 335.604584 21.0 347.634644 25.0 379.953491 28.0 386.673767 29.0 395.46347 23.0 397.046448 21.0 402.27536 23.0 511.625275 36.0 536.036438 21.0 548.995056 29.0 583.248962 22.0 603.164917 30.0 621.640381 21.0 697.196777 42.0 761.877014 21.0 853.096375 21.0 904.961426 21.0 985.441772 31.0 1032.793335 30.0 1176.260254 21.0 1198.40918 35.0 1290.856567 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427591 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(C1=CC=C(C=C1)CNC)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427591 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427591 SCANS=68 77.037949 139.869949 78.034119 276.598175 89.038651 727.579163 89.04599 108.353279 90.046776 1171.109863 92.047729 78.887733 93.057251 181.070206 104.049347 870.233948 115.041946 54.022972 116.048538 261.36496 116.052963 93.687477 117.056541 3366.622559 118.057739 419.040955 119.075066 62.110966 130.064651 382.188965 132.043823 3436.497559 145.051025 894.991638 146.059204 6327.879883 146.078262 94.504204 159.042358 136.846985 174.053955 2436.644531 175.062164 11690.999023 190.086334 9939.860352 191.154373 78.645424 END IONS BEGIN IONS TITLE=CCMSLIB00017427592 PEPMASS=597.486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=DCA_farnesol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H64O4/c1-26(2)10-8-11-27(3)12-9-13-28(4)21-23-43-37(42)19-14-29(5)33-17-18-34-32-16-15-30-24-31(40)20-22-38(30,6)35(32)25-36(41)39(33,34)7/h10,12,21,29-36,40-41H,8-9,11,13-20,22-25H2,1-7H3/t29-,30-,31-,32+,33-,34+,35+,36+,38+,39-/m1/s1 INCHIAUX=XETQTBZRUXASJJ-GNJSDFAQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427592 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427592 SCANS=69 81.069618 260.847229 121.100647 180.228882 137.128952 110.247673 227.174896 244.530563 397.269318 300.873627 413.26413 77.86013 415.233185 73.90638 415.25769 200.982635 415.28125 73969.359375 415.308563 28.785227 415.377777 51.90987 416.259125 177.820007 617.494019 44.351139 619.372314 16.603228 619.412415 88.395775 619.432373 289.994202 619.469543 186251.703125 619.501709 22.989944 619.612366 33.634247 619.875366 48.770065 620.156921 921.36377 620.437744 63.411472 620.820068 36.69973 621.160583 32.756592 621.577454 31.551395 622.095398 24.023561 622.127991 25.902447 END IONS BEGIN IONS TITLE=CCMSLIB00017427595 PEPMASS=501.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_4-hydroxybenzaldehyde [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C/C(C=O)=C\C=COC(=O)CC[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/C30H44O6/c1-18(17-31)6-5-13-36-27(35)10-7-19(2)22-8-9-23-28-24(16-26(34)30(22,23)4)29(3)12-11-21(32)14-20(29)15-25(28)33/h5-6,13,17,19-25,28,32-33H,7-12,14-16H2,1-4H3/b13-5?,18-6+/t19-,20+,21-,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=DGZXRHZOTPZVPD-PWTPLRGNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427595 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427595 SCANS=73 429.254425 168.635696 501.083374 62.318871 501.25 88.507317 501.269928 227.113022 501.281982 344.235748 501.31958 102558.390625 501.346283 233.594101 501.363586 68.328537 502.292175 64.850235 502.304657 90.289856 502.34967 66.202827 503.658051 34.420284 END IONS BEGIN IONS TITLE=CCMSLIB00017427596 PEPMASS=477.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427596 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427596 SCANS=75 79.053864 365.609009 81.069672 1054.076538 85.064705 927.001038 91.054184 928.390015 93.070366 856.320007 95.085983 1648.919678 99.044601 448.646851 101.060699 1588.852539 105.070724 1980.393433 107.086334 2173.873291 109.066139 436.826752 109.101639 2593.677979 111.081688 338.372528 113.060448 1926.785767 117.070206 812.985352 119.08638 2384.334473 121.101532 1632.441528 121.103409 789.645508 123.0821 381.509949 123.117821 503.876862 129.070618 605.937317 131.071457 366.210815 131.086197 2734.261719 133.101837 2850.150879 135.080429 319.354614 135.116699 1330.750244 137.095917 367.074493 141.070099 533.498108 143.085464 2470.037354 145.101364 5655.085938 147.11731 3831.612061 149.095306 649.944214 149.131973 1719.026123 151.111191 1075.578857 155.085144 1432.008057 157.101532 3573.915527 159.116547 4504.882324 161.095215 527.808777 161.132065 3466.868652 163.110718 1319.941895 163.147751 1094.085205 165.126221 330.474487 167.105789 408.526886 169.100342 1165.541626 171.116501 3026.371094 173.131561 1733.956665 175.074661 430.343781 175.110519 888.628723 175.147522 824.758972 177.088974 366.180267 177.127792 364.115997 179.105927 631.951965 181.098419 507.845673 183.116241 2163.604736 185.131332 3366.804199 187.110321 939.10376 187.147293 1593.109497 189.08992 364.607056 189.127518 595.146118 189.164276 392.970978 191.106262 1362.96936 193.121307 999.120972 195.116379 803.110535 197.131927 8609.69043 199.147552 4337.77002 201.126938 509.348724 201.14856 864.138672 201.163757 1350.77002 203.1064 547.016724 203.142258 555.354309 203.179138 334.632751 205.122177 1349.110596 207.136276 708.178101 209.131058 1236.875854 211.147736 4159.106445 213.126404 434.683502 213.163315 13285.280273 215.142273 1888.532104 217.121552 364.428925 217.156418 776.202759 219.138 774.179016 221.130432 310.023712 223.146942 1508.461182 225.127533 1151.908936 225.164169 3832.485596 227.143326 1890.597168 227.179138 566.119141 229.122284 372.680603 229.157837 1073.949951 231.138397 785.806274 231.174423 4772.291504 235.146896 1076.25293 237.164871 1209.633423 239.139877 613.839478 239.179718 3412.712646 241.158371 1287.286743 241.195984 1295.281006 243.138443 9475.365234 243.175049 488.847656 245.154312 2673.074707 247.168167 455.039856 249.165298 451.028931 251.179947 950.686096 253.15979 1451.744751 253.196289 1237.027588 255.173462 428.496277 257.155212 2365.563721 257.192474 893.865845 259.171844 1083.732788 259.207764 432.361023 261.150391 310.295227 261.166534 370.863678 263.180481 336.982758 265.194855 701.966553 267.175903 490.589233 271.171661 2506.188232 273.185791 383.718903 275.181152 489.612091 275.203156 938.206604 277.197479 1725.153687 279.178314 430.431915 279.210999 481.304901 281.190186 452.076721 283.173431 331.673767 285.188232 553.139404 291.214111 575.806335 293.192139 1650.851074 293.229797 1240.669678 295.208557 2685.552979 297.188416 840.288757 297.260345 323.0914 299.202545 547.07019 307.245605 22027.664062 311.203064 942.89856 311.240021 368.58905 313.220215 645.291443 317.231537 3745.676514 325.256989 19706.349609 327.236084 494.710693 329.251526 378.317627 335.241821 17045.257812 343.267944 3014.860352 353.252777 67483.867188 371.262878 22161.455078 389.273499 14557.304688 407.284637 482.343842 423.329681 6789.650879 441.338654 8188.247559 459.348541 753.731262 477.359497 1916.918579 END IONS BEGIN IONS TITLE=CCMSLIB00017427597 PEPMASS=533.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_5-nonanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(CCCC)OC(=O)CC[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/C33H56O5/c1-6-8-10-24(11-9-7-2)38-30(37)15-12-21(3)25-13-14-26-31-27(20-29(36)33(25,26)5)32(4)17-16-23(34)18-22(32)19-28(31)35/h21-28,31,34-35H,6-20H2,1-5H3/t21-,22+,23-,25-,26+,27+,28+,31+,32+,33-/m1/s1 INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427597 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427597 SCANS=76 71.085541 105.0 81.070724 179.0 91.05529 82.0 93.070938 104.0 95.086006 147.0 99.043816 82.0 105.071388 209.0 107.088974 84.0 109.067635 100.0 109.100609 123.0 114.714539 102.0 119.085991 142.0 121.087288 89.0 121.101601 375.0 131.082794 98.0 133.103851 154.769226 135.11615 179.0 139.111664 87.0 142.075439 159.0 143.088913 135.0 145.098129 219.0 145.102463 125.0 145.13118 86.0 147.113953 166.0 147.117096 268.0 149.132172 412.0 155.083679 169.0 155.1409 98.0 157.102081 235.551132 159.116257 610.343201 161.130249 264.0 163.111618 155.0 163.115341 99.0 163.145401 194.0 168.124725 76.0 171.116257 297.364655 174.133987 88.0 175.110504 216.0 175.1492 133.0 175.226761 82.0 183.117493 270.28595 185.124268 100.0 185.132462 307.0 187.146088 236.0 189.089218 203.0 189.122528 137.0 191.104599 96.0 191.10936 159.0 191.140961 78.0 195.077362 98.0 195.113907 184.0 195.119644 145.0 197.131546 628.0 199.147003 374.402985 201.160751 84.133331 201.168213 109.199997 203.146545 88.0 203.173553 87.0 203.177109 90.0 203.661575 95.0 205.121567 86.0 207.139267 153.0 209.124527 133.0 211.144623 105.595741 213.147461 86.0 213.163071 1609.53125 215.141617 244.496185 215.143738 152.0 217.130219 105.0 219.138824 184.0 223.146973 97.0 225.16243 455.49527 226.133621 93.0 227.146133 210.635925 229.1194 153.0 231.138336 313.0 231.172791 384.0 237.164124 196.72728 238.155685 103.0 239.142334 102.0 239.181046 303.04599 241.118912 82.0 241.192688 211.013245 243.139328 940.171997 243.177917 82.0 244.157501 81.0 245.155792 535.859375 251.179733 326.0 253.152451 102.236839 255.211716 125.0 257.156433 220.510483 259.172577 104.0 259.209991 169.0 261.148834 96.245903 261.163208 87.0 265.194214 159.0 271.167816 264.0 271.177551 174.109085 277.187744 79.0 277.197784 227.0 277.212372 102.0 278.888977 98.0 289.178772 79.0 293.192596 573.564087 293.233307 105.0 295.209106 504.767944 297.186188 105.0 297.261169 204.0 299.201813 165.0 299.217834 79.0 307.232941 129.972031 307.246063 3270.678223 311.205414 103.0 313.220734 142.0 317.228027 231.0 317.236725 150.0 317.243134 82.0 325.25647 3783.370361 325.29953 90.0 328.242462 113.0 335.240723 3036.078369 336.236542 127.0 343.268219 596.362061 353.231079 210.0 353.252441 14829.05957 354.26947 132.080002 354.272308 79.0 371.262573 8375.015625 371.27655 81.0 372.308563 75.0 389.27359 8822.412109 407.282471 2285.244873 532.383179 301.184875 END IONS BEGIN IONS TITLE=CCMSLIB00017427598 PEPMASS=491.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_(S)-(+)-2-hexanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC[C@H](C)OC(=O)CC[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/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=LTYIDYDAOHLHPU-YXJKSMTNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427598 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427598 SCANS=77 79.053802 258.686707 81.068596 522.379944 85.065269 276.749023 93.070114 762.475464 95.08564 1176.016846 99.042999 233.553406 105.069878 1051.204346 107.085953 1319.486572 109.101738 1246.329346 111.081314 274.365417 117.070412 430.646729 119.086113 1416.30127 121.102051 1364.065186 123.117844 586.417053 125.096779 430.691254 128.06189 364.524567 129.070282 271.408783 131.070984 301.853912 131.086685 1495.513916 133.100784 1514.664307 135.080566 395.93869 135.116989 633.504761 137.098328 337.932098 139.075104 283.759216 139.110977 231.382034 141.069534 284.311951 143.085526 1498.380005 145.101608 3558.510254 147.07988 218.694901 147.116776 3302.083008 149.095627 514.634888 149.132828 1768.56189 151.110992 957.461121 153.090302 361.061371 155.085617 815.947083 157.100189 1978.263428 159.116348 3747.752686 161.097275 261.109467 161.132187 2682.915771 163.111252 619.519287 163.147476 1197.016724 165.126968 512.211548 167.10701 312.670441 169.100006 858.789795 171.116287 1631.623291 173.094711 362.966522 173.131485 1530.36145 175.110382 669.808533 175.146591 989.954102 177.09108 261.999512 177.127869 267.57193 179.105042 265.942688 181.122879 205.469559 182.10907 232.471741 183.115707 1498.758667 185.13176 2621.582031 187.111374 669.552002 187.146637 1408.832642 189.089188 472.027039 189.126526 385.165771 189.163864 205.98349 191.105301 1439.29895 191.141083 232.350067 193.121277 972.77063 195.116364 820.230469 197.131729 6478.573242 199.147064 2807.158936 201.163544 1073.837646 203.105621 516.787964 203.140945 572.711853 205.122177 1396.158447 207.137115 592.963379 209.130905 922.048828 211.147354 2330.800293 213.129608 259.198151 213.163101 8910.658203 215.141953 741.003845 217.119522 330.971252 217.157227 406.442108 219.136856 838.007385 221.131042 377.495667 221.152481 211.207489 223.148621 955.351196 225.127121 1051.335693 225.162598 2702.83667 227.142975 1808.683838 227.178497 516.541199 229.158783 679.704651 231.138336 953.672913 231.17424 3539.460693 233.152588 534.539062 235.147888 544.277649 237.160385 670.376282 239.14151 694.491821 239.17897 1412.267456 241.157257 543.762512 241.195969 1271.164185 243.138626 9840.584961 245.154404 3355.511475 247.171387 454.124939 249.161804 316.065125 249.184967 232.202225 251.18222 922.697205 253.158875 1154.877686 253.19606 1443.328613 255.210724 574.219788 257.154266 2489.632568 257.192047 249.128784 259.171051 1459.196167 259.207794 480.157593 261.151245 432.502075 265.198303 529.563293 267.178955 495.765106 269.155243 236.232254 269.188538 239.723389 269.195038 219.820541 271.17099 2448.476807 271.207733 233.853867 273.187744 291.797241 275.178253 282.356628 277.196228 1748.610352 279.178101 347.889191 279.21225 301.736755 285.185669 660.833618 291.208923 282.929382 291.215149 260.608734 293.194153 1330.955444 293.227386 1237.892212 295.207855 2554.018555 297.188721 962.867676 297.262329 306.962646 299.207306 363.734375 307.245728 23575.228516 309.263916 386.455139 311.20575 965.552246 311.241119 358.061157 313.219269 708.163757 317.229919 3770.009277 325.222717 255.248428 325.256561 25816.484375 327.237335 261.654175 335.241577 17782.986328 343.268219 4005.678467 353.25238 92525.265625 353.27655 280.859833 371.262939 42980.417969 389.273346 39760.300781 407.283234 5266.228516 455.353668 655.5672 491.371246 493.027496 END IONS BEGIN IONS TITLE=CCMSLIB00017427600 PEPMASS=583.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 6a, 7k_tetraethylene glycol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H54O9/c1-21(4-7-27(35)41-19-18-40-17-16-39-15-14-38-13-12-33)23-5-6-24-28-25(9-11-31(23,24)2)32(3)10-8-22(34)20-26(32)29(36)30(28)37/h21-26,28-29,33-34,36H,4-20H2,1-3H3/t21-,22-,23-,24+,25+,26+,28+,29-,31-,32-/m1/s1 INCHIAUX=JIFVZMLJGZPNER-INPKDEAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427600 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427600 SCANS=80 73.028122 161.397507 89.060097 252.274994 93.06987 79.340073 95.084442 74.943214 105.069229 83.434715 107.086853 150.809433 107.094505 73.736282 129.089752 253.999359 131.081955 56.924927 131.105072 347.717987 133.084854 845.092285 133.099045 193.772858 135.115036 76.962784 143.083267 76.717354 145.097443 240.399429 151.110489 73.716713 157.100983 264.491486 159.112122 176.120895 159.117645 369.138947 161.098114 66.736282 161.131546 191.762619 169.099335 86.943214 173.095261 57.623158 173.131973 199.128586 175.11116 112.62336 175.146332 142.26178 177.111359 446.476654 183.113525 82.943214 187.15123 66.962784 195.122925 1752.000122 197.130661 188.227142 199.149261 124.567215 201.162811 227.944504 207.117081 187.379852 213.162598 244.335022 215.175995 92.037857 223.147049 107.773499 225.167206 107.415787 226.166092 58.282642 227.143707 173.964722 227.17627 31.320499 229.158325 99.340714 233.152832 74.24543 235.146744 49.528713 237.161896 95.566574 237.17038 60.131859 241.157379 261.355011 243.178024 125.225388 245.155075 83.547646 249.154465 58.547001 249.162247 149.11293 253.162872 130.811066 255.17482 178.166794 267.176636 250.718307 269.193115 173.793076 275.179077 86.093361 275.187347 125.261787 279.173492 197.945145 279.208008 69.055084 285.187439 198.245422 291.213379 202.786697 293.18515 203.237518 297.262238 57.094643 303.199524 186.077637 305.224609 54.037857 307.209991 89.302216 307.245972 830.204041 309.226807 101.300926 317.230316 945.42865 325.255341 442.319031 327.238312 54.113571 335.239624 2452.011475 335.265625 50.339428 337.222839 79.264359 337.258942 131.113571 353.251068 3013.696533 353.277527 50.150787 355.274872 98.630188 369.283203 79.811356 371.261169 930.303528 379.268463 176.812637 397.2789 656.015991 415.260834 171.567856 415.286957 20481.013672 416.23938 31.207571 433.297516 31878.089844 435.37381 29.565929 459.3013 85.89502 460.315155 60.339428 477.321777 300.787872 529.35614 397.447388 530.367554 60.849213 547.362 2309.748779 565.345215 98.777985 565.373108 2663.365479 566.386536 272.113831 583.382751 2791.158447 END IONS BEGIN IONS TITLE=CCMSLIB00017427603 PEPMASS=497.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 6a, 7k_p-cresol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 INCHI=InChI=1S/C31H44O5/c1-18-5-8-21(9-6-18)36-26(33)12-7-19(2)22-10-11-23-27-24(14-16-30(22,23)3)31(4)15-13-20(32)17-25(31)28(34)29(27)35/h5-6,8-9,19-20,22-25,27-28,32,34H,7,10-17H2,1-4H3/t19-,20-,22-,23+,24+,25+,27+,28-,30-,31-/m1/s1 INCHIAUX=YXEOBBGXNPDDLD-ZBYLRTQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427603 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427603 SCANS=84 55.586945 102.0 77.265816 102.0 78.932991 86.0 83.085213 102.0 90.912537 88.0 91.05471 6963.007324 93.072655 126.0 101.055511 113.0 105.069839 89.0 107.085258 148.0 119.08522 146.0 121.064819 156.0 121.099289 154.0 123.077614 99.0 128.061493 130.0 131.086014 351.0 133.084 143.0 133.100708 113.0 135.113541 104.91375 135.116776 223.086258 137.095016 189.0 137.128815 124.0 143.085144 173.0 145.099274 71.0 147.115265 306.0 149.130005 423.0 151.110672 156.0 153.092224 171.0 155.084198 250.199997 157.099777 368.0 159.082336 138.692307 159.115906 434.655457 159.122345 94.409088 161.095306 88.0 161.130798 377.805542 163.075012 86.0 163.110291 101.0 165.069351 96.0 171.117523 342.0 173.134735 190.0 175.109695 122.0 177.111755 367.0 177.118851 153.0 179.106323 219.0 181.095184 87.0 181.122391 182.0 183.117035 207.0 185.127609 173.796951 187.111801 128.0 187.147949 66.0 191.145157 88.0 195.117416 203.729507 195.138077 161.0 197.127823 118.0 197.13269 197.115387 199.149155 84.5 207.114807 168.0 207.136581 166.773193 209.134323 315.96524 211.147476 397.0 213.11972 99.0 215.137115 96.213043 215.149323 99.889473 217.15506 150.639069 219.139496 96.0 223.147263 182.0 225.166855 161.0 227.144501 152.366669 227.178284 70.0 229.1595 243.767609 229.197906 105.0 231.177979 127.0 233.154236 254.0 235.169159 233.0 237.165726 138.0 239.14772 168.0 239.179779 88.0 241.163849 132.0 243.13797 133.0 243.175964 203.0 245.152893 221.0 247.145264 110.576279 247.151917 297.767731 249.16716 154.220932 252.188507 60.0 253.162811 83.166664 255.171295 119.0 255.214722 118.0 259.150757 104.0 259.174774 190.866669 263.144958 108.0 265.19693 212.0 269.192566 136.896225 271.17099 129.0 273.178955 146.0 273.184692 86.0 275.182312 165.0 279.173309 92.0 283.18338 227.0 287.182861 134.0 291.176727 157.0 293.189972 97.0 293.227142 85.0 297.182617 111.38372 297.191162 162.800003 299.196136 104.0 301.200073 120.0 305.238403 132.0 315.21579 303.0 317.226105 310.0 317.235291 145.0 321.187592 100.0 321.231354 96.0 323.24057 407.0 327.206024 279.0 333.227966 804.957764 335.240662 969.026306 341.241089 122.0 341.250641 765.073669 343.258484 188.42244 343.267242 588.577576 351.235443 2209.57959 352.225616 46.0 353.251892 3310.740234 354.246887 201.0 355.268982 155.0 369.247375 2285.888916 369.268341 86.0 371.264008 1312.333374 383.283081 63.0 387.253113 153.0 389.265808 129.0 389.274811 227.0 405.266144 192.82608 405.271637 154.0 425.289307 226.0 433.312622 104.030655 433.317261 140.900223 443.298248 1623.459106 461.305573 947.285278 479.319 416.541168 497.328339 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427604 PEPMASS=423.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=C23 3a, 7a_tetraethylene glycol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C25H42O5/c1-15(12-22(29)30-11-10-26)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,26-28H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1 INCHIAUX=FROHOFSSUDKGKV-IFJDUOSNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427604 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427604 SCANS=85 20.905508 26.0 22.914476 51.0 34.36182 21.0 42.961411 37.0 43.94154 24.0 55.069725 26.0 81.07061 90.0 85.100372 92.0 95.084633 81.0 97.374382 30.0 102.442665 32.0 107.077377 50.0 108.089447 66.0 115.073296 96.0 121.09935 42.0 123.115227 71.0 137.193954 23.0 139.109787 69.0 141.125641 182.0 141.130325 65.0 142.075485 65.0 145.847168 23.0 147.111786 130.0 149.985916 27.0 153.107529 28.0 155.101608 75.0 156.247742 21.0 157.097443 74.0 165.124771 91.0 171.114517 73.0 171.891113 21.0 172.135696 102.0 173.092407 69.0 183.139038 70.0 198.876724 22.0 199.107788 78.0 209.038788 37.0 211.14975 66.0 213.128693 75.0 214.169983 31.0 218.44368 22.0 219.141327 74.0 223.164764 77.0 225.1828 69.0 226.621338 23.0 227.141525 59.0 229.119171 61.0 239.146637 84.0 240.183823 79.0 251.146439 53.0 251.187103 27.0 253.162918 57.0 257.175751 62.0 259.210358 100.0 263.202942 31.0 265.163849 139.0 269.196289 27.0 273.186951 83.0 277.197083 100.0 277.219482 357.82431 279.218048 54.0 281.555847 25.0 283.245453 96.0 283.404907 23.0 285.181671 56.0 295.209961 137.0 295.229309 176.153839 297.190704 61.0 297.219635 44.0 315.238281 60.0 320.248962 60.0 321.225983 274.467224 337.21347 38.0 339.231598 317.600006 339.243439 79.048782 350.91684 35.0 353.250916 127.0 357.24826 335.0 369.236938 75.0 369.250214 73.0 373.236664 73.0 377.215729 69.0 378.316467 60.0 379.211273 30.0 387.238281 46.0 387.254089 179.0 387.262329 140.0 395.380707 27.0 406.268311 67.0 423.217834 69.0 423.283936 84.02459 466.5336 21.0 479.111664 24.0 503.090973 28.0 511.702881 21.0 519.492493 23.0 554.552429 23.0 569.232605 23.0 653.003296 24.0 713.253357 22.0 783.435181 33.0 831.604187 22.0 928.038452 35.0 928.233826 30.0 939.431702 26.0 1148.327148 33.0 1232.740723 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427606 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427606 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427606 SCANS=87 38.014381 71.0 39.022655 965.627625 43.017597 15884.570312 43.024853 53.704498 43.314945 28.725506 43.497787 28.842922 50.014717 617.731323 51.022606 5610.604004 51.026814 100.470451 53.001995 490.890411 53.038162 1166.710327 55.01738 814.635193 62.015491 202.194382 63.023628 410.27536 65.037674 1391.42041 67.019012 97.137642 68.932449 80.547417 68.982788 73.548988 68.996819 4418.165039 72.936966 292.472809 77.038216 29016.898438 78.045296 493.688263 79.01796 147.374039 79.054184 4665.455078 81.033699 604.261353 83.049255 217.577927 89.039032 322.437073 89.939789 118.959557 93.033424 821.687439 106.988892 46.686626 107.049744 41858.429688 107.889046 34.255054 108.997971 41.940117 111.044891 1409.902344 126.101326 73.332809 134.03624 86.645401 134.992691 218.657425 135.044403 18341.880859 135.056107 40.273708 137.022354 282.748871 153.054626 5340.657227 END IONS BEGIN IONS TITLE=CCMSLIB00017427608 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427608 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427608 SCANS=89 31.989588 114.884293 37.008125 75.095085 39.023064 963.63562 39.027905 60.561455 43.009933 67.735207 43.017906 13377.105469 43.022846 30.784561 50.015251 359.209595 51.022781 4364.505371 51.030819 22.438292 53.00206 529.307739 53.03857 949.861938 55.017792 754.792725 61.006924 69.974846 62.015625 193.713455 63.022686 460.72406 65.038124 1069.888794 68.997223 4029.352539 71.930595 62.241905 72.93618 73.120857 74.016388 101.17514 76.998695 23.653728 77.038544 26797.017578 77.04879 79.616287 78.047195 441.163849 79.016289 57.654442 79.054085 3522.780762 79.058846 24.638239 81.033913 781.274963 83.049423 278.204895 89.037506 89.810341 93.034653 791.559326 95.050644 285.002441 105.046608 141.07045 106.052307 61.226944 107.023598 32.373943 107.03849 39.907047 107.050804 39307.375 110.037666 71.041458 111.045326 1121.674561 134.020233 29.63793 135.045593 17818.355469 135.082275 18.07781 137.025131 71.906151 153.055084 5605.002441 154.061539 235.232849 END IONS BEGIN IONS TITLE=CCMSLIB00017427610 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427610 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427610 SCANS=91 39.024471 672.872681 43.002274 62.605816 43.018955 11480.841797 50.015671 551.530396 51.023441 3200.945312 53.002743 337.225281 53.0396 787.644653 55.018211 638.831116 55.93573 62.656601 62.015491 147.656601 63.023243 629.026001 65.039436 711.402344 67.018578 79.091278 67.056007 105.726173 68.997627 2900.568848 69.003937 78.822594 72.938057 219.43222 77.005783 85.863083 77.030304 46.588146 77.03904 19888.978516 78.047241 111.98233 79.019691 83.863083 79.054543 3097.328369 81.034164 464.982513 82.073349 116.490608 83.04892 150.471344 89.036797 99.70224 91.053635 82.988594 93.033447 562.757812 105.043663 175.115204 107.049477 29369.453125 111.044952 499.910126 123.043297 41.856823 134.03656 107.491722 135.044739 10948.086914 153.054886 3557.901611 END IONS BEGIN IONS TITLE=CCMSLIB00017427611 PEPMASS=494.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=23-amino 3a, 7a, 12a_2-butene-1,4-diol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CC(N)C(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H47NO6/c1-16(12-22(29)26(34)35-11-5-4-10-30)19-6-7-20-25-21(15-24(33)28(19,20)3)27(2)9-8-18(31)13-17(27)14-23(25)32/h4-5,16-25,30-33H,6-15,29H2,1-3H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,27+,28-/m1/s1 INCHIAUX=LVWOBRVUACHKPY-YCBLXAFZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427611 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427611 SCANS=92 79.052818 75.361183 81.070267 118.884094 85.027946 67.091858 87.044464 340.35376 91.054619 151.632477 93.071411 164.741669 95.085419 555.208557 98.059273 99.700531 100.038467 469.902313 105.06839 516.173706 107.08448 624.88208 109.098709 127.005035 109.102226 232.89418 112.111938 109.542969 115.037323 4920.962402 115.047264 74.601051 115.05352 92.999321 116.068382 97.940521 117.067581 158.968582 119.083977 533.254395 121.09951 500.966827 123.116615 167.210434 125.057037 62.783962 129.068787 97.613914 131.08432 216.509903 132.063705 533.69696 133.098602 514.768127 135.115356 443.683319 137.129196 148.646454 141.068893 92.577721 143.085602 232.274399 144.06546 391.360474 145.099838 1059.851196 147.115463 1037.229858 149.129654 383.21756 154.084717 701.82019 157.099594 529.647156 158.07959 94.219887 159.116074 701.235535 161.132645 746.933533 163.144302 233.749786 169.097794 136.812592 171.114883 561.613403 173.132309 603.658752 175.1474 481.032928 183.11438 122.870598 183.119659 141.657669 185.131027 839.413208 186.111465 1734.407104 187.14769 411.445984 189.161774 139.583298 194.116089 139.397766 196.132904 135.787903 197.130829 385.195221 199.148117 7350.625488 201.163681 1004.430786 203.181259 94.803345 209.131668 108.239128 211.149033 394.144135 212.131729 87.672997 213.156174 147.002182 213.164948 1857.302612 214.174744 98.129532 215.180695 1151.474487 217.161438 79.702301 217.197495 234.395798 223.144348 58.962677 225.163849 331.628387 226.144897 234.715317 227.181229 693.536865 227.187836 101.490364 229.19725 211.406631 231.176666 93.28994 239.180573 438.757599 240.16069 97.726952 241.196716 354.637543 245.187897 62.888077 246.151276 107.847443 252.163284 138.048904 253.197617 1187.635742 254.176117 58.198097 254.208878 128.430893 255.212265 143.787186 261.169434 74.971718 266.174713 79.832756 267.215485 436.057678 271.20871 130.300278 274.180939 58.779606 278.179871 130.17572 281.230286 283.899933 283.244324 777.978577 283.253754 78.243416 286.186462 124.056335 292.194122 84.458473 298.174866 99.193558 298.184631 679.566772 300.198761 232.429672 306.21228 84.212959 307.24762 249.753845 309.262146 8630.061523 312.198883 122.124992 314.219238 227.536362 326.211517 59.729073 326.289581 1438.233276 327.272583 649.575745 330.21283 107.442421 332.227203 271.528839 334.242462 150.065369 344.223572 207.273117 346.239075 127.222076 346.24704 106.108818 386.273529 121.283279 391.265442 59.390583 408.273346 62.110661 408.293304 8946.443359 426.300629 530.263794 427.275421 63.320457 440.289886 152.059479 440.318756 26397.572266 444.312042 157.12999 458.328003 4141.927734 462.324432 83.015869 476.335236 686.773865 494.345673 145.452789 494.356262 140.796494 END IONS BEGIN IONS TITLE=CCMSLIB00017427612 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427612 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427612 SCANS=93 39.022236 691.877319 41.001732 109.609749 43.003246 54.985344 43.01775 13702.834961 50.015987 359.588745 51.022667 4531.760254 53.002491 442.92804 53.038574 1335.798218 55.015991 109.310837 55.017807 379.770386 63.022541 507.259949 65.038658 894.150635 68.997047 2868.756348 72.936943 171.84549 77.038391 23536.839844 77.045029 79.26664 78.046532 273.092712 79.054031 3514.206787 81.032982 151.424332 81.036087 221.803116 83.048355 181.892639 92.025452 69.375595 93.031662 272.984009 93.03434 620.99585 94.991684 75.562599 105.0467 203.429947 105.049721 91.825218 107.051682 31992.650391 111.044632 575.722961 111.04863 539.669189 135.045914 13281.824219 136.058182 64.609749 137.025406 122.982162 153.055603 4613.047852 END IONS BEGIN IONS TITLE=CCMSLIB00017427613 PEPMASS=481.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 6k_benzyl alcohol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H44O4/c1-20(9-12-29(34)35-19-21-7-5-4-6-8-21)24-10-11-25-23-18-28(33)27-17-22(32)13-15-31(27,3)26(23)14-16-30(24,25)2/h4-8,20,22-27,32H,9-19H2,1-3H3/t20-,22-,23+,24-,25+,26+,27+,30-,31-/m1/s1 INCHIAUX=MEVQIGNFZNOTSF-PNPZQHOESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427613 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427613 SCANS=94 74.097366 104.0 82.585526 62.0 85.101006 280.0 88.927414 89.0 89.056786 115.0 89.060577 575.0 90.985443 65.0 91.054138 1888.046265 91.057755 201.0 117.092407 86.0 119.08448 83.0 121.087914 49.0 129.071243 50.0 133.088364 1054.099976 133.092392 59.0 133.102631 109.0 135.122635 87.0 141.166031 93.0 147.117752 65.0 149.133789 63.0 153.159393 107.0 155.084793 88.0 157.099319 215.0 159.116455 370.0 161.132568 292.0 163.149796 47.0 165.131744 90.0 173.131531 198.0 173.154633 73.0 175.097076 50.0 177.109039 507.734863 181.098312 73.0 181.120834 247.0 181.193924 104.0 183.114105 100.0 185.128265 135.0 191.141525 82.0 193.121475 108.0 195.116592 287.0 195.139908 64.0 197.06044 107.0 197.130203 70.071426 199.15123 119.0 202.110489 73.0 203.142303 171.0 203.176559 132.0 207.113724 71.0 207.132187 162.0 209.149277 72.0 215.143448 47.0 217.155487 56.0 219.121399 97.0 219.134308 135.0 221.137253 70.0 225.224792 111.0 228.936066 76.0 231.137482 71.0 233.152939 153.0 237.161774 54.0 239.147812 237.0 243.225113 67.0 247.141785 81.0 249.164139 239.530441 249.169861 103.0 253.192444 83.0 253.201859 111.0 254.160553 46.0 255.191971 77.0 255.209305 82.0 261.185089 56.0 263.182251 61.0 265.167786 206.0 266.201904 53.0 271.170563 47.0 273.190796 62.0 275.203766 80.0 277.197876 48.0 279.179352 87.0 281.82019 57.0 283.177124 1725.974243 295.200562 88.0 295.251404 54.0 298.188446 69.0 303.230896 71.0 306.233124 90.0 317.234222 46.0 319.251404 116.0 338.226868 60.0 341.254883 84.0 343.270081 67.0 353.252289 714.412292 355.26474 479.742035 355.267395 422.110077 355.284912 76.0 355.305389 103.0 371.264191 377.440704 421.350006 81.0 427.305817 58.0 445.292419 85.0 445.310059 1073.349121 463.324799 1411.27417 465.378235 290.330872 481.273163 82.0 482.333588 54.0 482.411591 83.0 906.963318 46.0 1146.645386 47.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427614 PEPMASS=480.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12b_2-amino-2-methyl-1-propanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1 INCHIAUX=TXFHOGSJIZXREA-DBCSGPSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427614 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427614 SCANS=95 42.623535 115.0 47.65229 102.0 60.899269 104.0 65.165558 123.0 66.253296 113.0 67.053185 119.0 72.080833 8137.134277 79.053619 109.0 81.069923 344.0 83.047928 121.0 85.064049 262.0 90.091278 1102.510498 93.069649 337.0 95.084579 725.861572 104.054581 112.0 105.069336 829.369568 107.085556 566.139954 107.091743 102.0 109.101288 460.246216 111.080467 186.0 117.068794 101.0 119.084267 472.0 121.100296 857.0 123.078178 232.0 123.115097 140.0 125.097099 356.0 127.074905 1311.0 131.084839 1036.727295 133.098755 537.740601 135.115753 567.93689 141.091537 133.0 143.083389 703.45813 145.100494 882.0 147.116699 1060.338501 149.094727 130.0 155.084457 274.2258 155.106583 264.0 157.093964 108.045456 157.100433 502.696259 159.114975 1145.027588 161.131638 524.838623 163.11087 303.358765 165.125549 102.0 169.099304 434.0 171.115509 586.819153 172.127213 134.0 173.131302 1741.419678 175.112106 263.0 175.146729 699.802307 177.12117 183.0 177.126816 285.0 181.09671 104.0 183.113907 575.943726 183.137604 106.516129 185.130859 806.451477 187.108536 169.055557 187.147385 513.0 187.153107 115.0 189.126099 282.622803 195.13739 199.488373 197.132446 655.81488 199.147629 2073.68042 201.162109 282.0 201.165924 332.662933 201.17485 104.0 203.142639 312.0 207.116364 141.0 207.138199 112.0 209.131058 337.0 211.147034 525.663269 213.130066 176.0 213.161819 790.113586 213.18576 121.0 215.179199 378.006592 217.159134 128.0 223.148834 549.745422 225.164337 620.050537 227.144592 442.948578 227.179794 1047.90271 229.154877 156.0 229.156693 179.875153 231.175262 160.0 235.16922 139.0 237.163742 249.0 237.185623 170.0 239.180298 575.823547 241.158585 801.0 241.190155 246.647064 241.196777 359.0 243.17601 842.625 245.192413 150.0 247.170334 224.0 249.166183 276.578949 251.175339 153.0 252.186737 204.0 253.195007 601.415649 255.162827 106.0 255.177322 315.0 255.211365 219.0 257.19165 158.094116 261.184326 346.050842 263.181183 278.0 265.192596 405.190918 267.213074 148.0 281.189209 161.0 281.228363 183.0 287.205841 101.328362 293.227753 179.0 293.234406 127.0 295.211304 311.714294 295.245239 256.0 304.232361 124.0 309.221954 190.0 309.25946 456.793335 310.227936 137.0 311.240265 145.083755 313.22049 103.0 319.244324 2468.566895 327.234222 125.0 337.256622 6758.149414 338.275848 113.0 353.257294 159.897263 354.258728 258.871643 355.267914 4532.212402 371.261719 127.0 373.27536 909.308838 408.33252 126.0 409.313446 5728.552734 426.338959 4614.35498 426.366364 171.846161 427.301422 132.803848 427.32251 2098.469727 444.349945 16026.842773 445.332336 1343.444702 445.363861 343.0 462.332397 216.084412 462.359985 40382.777344 462.71347 122.0 480.370117 3213.224365 481.364868 126.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427615 PEPMASS=289.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=dehydroepiandrosterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427615 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427615 SCANS=96 73.066399 89.811836 85.0616 169.962067 91.054161 133.754929 109.100502 124.913506 115.056908 87.49469 119.049667 88.158577 129.068481 109.099396 145.063583 82.295906 157.101456 91.6912 171.138916 164.955246 195.119965 86.615326 215.144089 80.782249 243.171585 81.405914 243.18132 83.904915 271.210358 146.902145 289.216919 112.096268 END IONS BEGIN IONS TITLE=CCMSLIB00017427616 PEPMASS=477.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3k, 7a, 12a_2-butene-1,4-diol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H44O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-18,20-24,26,29,31-32H,6-16H2,1-3H3/t17-,18+,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1 INCHIAUX=PYTXKRODYHGTMK-XEMHEKBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427616 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427616 SCANS=97 95.084923 94.0 101.060722 77.0 105.070976 102.0 109.099518 122.0 121.067307 95.0 129.070419 60.0 130.073349 135.0 132.086334 71.0 135.077454 67.0 135.11644 45.0 145.099182 94.0 147.077637 88.0 169.098419 85.0 171.100769 82.0 175.109512 100.0 177.124741 47.0 183.114044 50.0 184.123505 84.0 185.098145 111.0 196.080276 42.0 199.148422 101.0 207.117508 71.0 209.114944 190.0 209.117218 212.108688 209.125992 65.0 209.134125 157.0 211.14418 40.0 211.151352 75.0 213.132599 154.0 215.17923 104.0 223.152634 103.472725 227.144943 134.0 228.602722 82.0 233.133316 81.0 236.150085 65.0 237.095673 42.0 238.132965 56.0 238.164948 37.0 239.180161 117.0 241.128189 85.0 241.180283 70.0 243.139709 203.0 243.167206 35.0 250.191818 56.0 252.169983 54.0 252.187225 35.0 253.114105 48.0 253.164841 157.0 253.19574 68.0 257.156586 71.0 257.905548 43.0 265.160858 39.0 269.191559 140.0 279.138611 62.0 281.158325 33.0 283.172058 80.0 284.20575 72.0 285.126343 48.0 285.18631 54.0 293.152496 33.0 297.219238 49.0 297.227753 48.0 299.200836 68.0 303.108154 46.0 305.224701 68.0 305.233307 150.0 308.214111 51.0 309.216125 67.0 309.233459 83.0 311.201447 95.0 313.044891 63.0 313.219513 54.0 315.209808 49.0 321.186768 60.0 324.237152 78.0 325.218597 45.0 331.208405 67.0 333.217712 132.0 333.226532 179.0 349.227264 38.0 349.251221 78.0 351.232544 406.0 359.247314 54.0 363.232178 81.0 363.271301 132.0 363.276459 81.0 365.251038 169.084503 368.236145 103.0 369.244141 497.737335 373.254852 170.976196 381.275208 91.0 383.254883 116.133591 383.266876 129.0 387.261169 44.0 391.26535 540.575928 396.338287 72.0 405.282166 72.0 409.275818 370.0 410.285004 62.0 423.276947 135.0 423.296814 545.636841 423.327148 102.0 427.037964 41.0 427.288757 52.0 441.300964 175.892853 445.243378 65.0 459.303284 57.0 477.31955 77.0 478.286987 38.0 499.838715 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427617 PEPMASS=271.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=estrone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427617 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427617 SCANS=98 39.022327 76.762611 41.038864 135.581558 43.017361 495.321472 50.014114 69.210564 53.037628 122.724915 55.01712 214.321823 55.053757 272.696472 65.037849 328.638947 67.053444 1037.399292 69.06884 179.820938 71.048599 996.485962 77.037933 3111.755859 78.045372 75.859245 79.053627 3333.30835 81.069344 3599.610596 81.07354 62.666031 83.084679 136.115982 85.064018 501.635956 86.096207 47.46664 89.037758 160.511246 90.046021 53.95731 91.054352 4180.597168 91.063866 42.372688 93.070343 2626.740723 93.075577 45.907928 94.041977 217.441376 95.085732 1377.154907 97.065666 220.993057 99.081078 116.818024 100.077812 58.302219 103.055611 2015.858276 105.033951 104.57058 105.061073 43.535854 105.071266 9384.425781 107.050621 5578.248047 107.087135 2574.333496 109.103134 1342.737915 111.082054 391.201202 113.040512 41.652809 115.055779 3512.181885 116.057854 48.555866 117.070961 984.46637 118.041191 53.867363 119.050354 101.128151 119.08651 321.482727 120.059975 40.465256 121.062027 168.592026 121.066452 1711.748779 121.071838 50.462124 121.08403 44.160851 121.099709 40.036926 121.10276 298.645691 125.097252 317.020966 126.050919 47.907303 127.051102 167.712814 127.055412 1779.515015 129.06929 207.071274 130.087448 40.939739 131.043167 49.484203 131.050323 3465.44458 131.086731 3758.898926 131.094574 46.723713 132.058594 778.751709 133.050308 52.216991 133.055389 63.492172 133.065903 38101.585938 133.102631 66.902969 133.322418 41.52047 135.081482 113.8526 139.055374 138.598999 140.06369 76.87751 141.070465 4710.276367 142.077682 174.78595 143.049652 123.844818 143.085693 172.60408 144.057495 7214.856934 145.080643 50.334259 145.101334 356.835022 146.07431 55.789368 147.081146 1515.915039 147.118271 96.400169 149.059036 75.401108 151.112076 207.039291 152.062119 306.57312 153.069229 714.574524 155.060699 146.194809 155.084808 489.49292 157.06488 32637.585938 157.101761 73.276047 158.074127 45.374695 159.0616 71.25946 159.08046 33247.28125 159.092987 81.329361 159.115723 78.040245 161.096146 367.275665 163.075287 66.526321 165.06958 1416.765747 166.077728 86.440033 167.085037 702.744751 169.060394 115.078964 169.065155 299.270325 169.075806 438.372131 169.09964 366.862427 171.079971 2829.410889 172.097198 57.843098 173.095474 2013.695068 175.073456 191.346664 176.064178 46.199734 177.066483 109.34626 178.077209 615.905701 179.084732 1865.720947 181.06337 1108.061401 181.100998 124.934677 183.0793 3985.622803 183.115067 113.491783 185.095047 2500.412842 187.112 247.151749 191.082932 60.904881 192.093414 62.575016 193.098907 184.054596 194.069687 157.875885 195.070816 85.632942 195.079041 415.225555 197.083847 51.357475 197.095093 11791.311523 198.08316 66.5 198.090851 47.821377 199.105469 47.793404 201.126694 2785.351807 208.086136 54.643063 209.095703 813.853455 211.110687 3718.949951 213.126526 6719.124023 223.111801 170.326462 224.119415 290.746796 225.125778 707.072205 225.130829 89.740494 226.118805 168.780823 235.148438 47.162529 238.133698 444.199127 238.139328 46.578926 251.141327 62.580559 251.145752 66.190178 253.159744 16120.782227 271.157257 46.736897 271.170593 1627.401978 271.187714 42.562817 272.162506 75.525757 END IONS BEGIN IONS TITLE=CCMSLIB00017427618 PEPMASS=504.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=C22 3a, 7a_tetraethylene glycol [M+H-2H2O]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](C(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52O8/c1-20(28(34)38-17-16-37-15-14-36-13-12-35-11-10-31)23-4-5-24-27-25(7-9-30(23,24)3)29(2)8-6-22(32)18-21(29)19-26(27)33/h20-27,31-33H,4-19H2,1-3H3/t20-,21-,22+,23+,24-,25-,26+,27-,29-,30+/m0/s1 INCHIAUX=XNRAAZUKJWGWKT-UUXHSRFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427618 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427618 SCANS=99 21.973444 29.0 50.103371 26.0 88.284698 21.0 91.053429 105.0 95.087082 87.0 100.218002 23.0 109.100418 69.0 139.78035 21.0 171.112015 61.0 184.750076 23.0 189.162979 71.0 189.726578 29.0 199.149124 68.0 201.16626 39.0 215.178452 101.0 229.05423 21.0 229.160263 58.0 237.175507 51.0 239.179474 42.0 241.714706 24.0 247.161758 25.0 247.866516 31.0 253.199905 104.0 255.214432 125.0 271.107788 21.0 273.114655 68.0 283.244141 270.0 293.229889 59.423077 294.295776 25.0 305.666534 21.0 311.237732 56.0 314.986237 27.0 331.692505 33.0 348.994354 77.0 355.27002 100.0 378.476959 28.0 397.724091 20.0 401.866882 24.0 402.335785 29.0 476.620117 26.0 479.711761 23.0 489.297638 42.0 500.771729 24.0 505.354706 51.0 556.593994 29.0 571.348389 21.0 576.638733 37.0 656.972046 24.0 695.319946 29.0 700.031982 31.0 705.39917 31.0 743.421814 29.0 955.463684 26.0 989.653503 22.0 1001.767517 37.0 1013.339539 23.0 1018.981934 22.0 1038.170166 23.0 1060.857666 27.0 1068.368164 26.0 1072.651978 21.0 1094.676025 22.0 1107.884277 21.0 1144.563477 30.0 1239.277832 23.0 1258.328613 30.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427620 PEPMASS=541.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=C22 3a, 7a_tetraethylene glycol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](C(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H52O8/c1-20(28(34)38-17-16-37-15-14-36-13-12-35-11-10-31)23-4-5-24-27-25(7-9-30(23,24)3)29(2)8-6-22(32)18-21(29)19-26(27)33/h20-27,31-33H,4-19H2,1-3H3/t20-,21-,22+,23+,24-,25-,26+,27-,29-,30+/m0/s1 INCHIAUX=XNRAAZUKJWGWKT-UUXHSRFSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427620 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427620 SCANS=101 81.06916 230.0 83.084755 106.0 87.75795 81.0 89.059669 641.465027 93.069229 188.0 95.047638 78.0 95.084618 126.0 105.069458 317.0 107.085442 209.0 107.090897 72.0 109.101067 162.0 111.114059 65.0 119.084549 100.0 121.10025 674.0 123.115852 191.0 128.055847 93.0 131.084579 130.0 133.085251 495.758942 133.099121 380.0 135.113083 82.0 135.117676 114.0 138.540771 94.0 143.083389 73.0 145.100174 431.832031 146.125473 117.0 147.115921 484.089478 147.139847 63.0 147.182922 56.0 149.13092 1631.052368 151.109848 81.0 151.140167 75.0 153.051804 92.0 153.088425 62.0 157.096939 193.0 157.102753 56.0 157.113892 75.0 159.115692 463.79364 161.131134 659.276794 163.139114 62.0 163.148224 256.225006 171.114594 98.0 171.119766 58.0 173.131958 645.0 175.147537 1018.947388 175.165237 94.0 177.11174 1375.0 177.138718 58.0 177.163681 113.0 181.101608 58.0 183.117645 149.409836 183.119751 107.0 187.146317 538.947388 187.170654 62.0 189.165146 288.833344 195.121521 801.807068 197.132446 140.0 199.1465 655.08606 199.154037 215.0 201.129868 100.0 201.162842 1282.948975 202.162506 78.0 203.141312 199.07692 203.177505 417.313568 209.136658 54.0 211.145264 144.0 213.154388 130.0 213.164978 374.0 213.240448 82.0 215.179977 264.352234 215.185074 208.647766 217.192123 87.0 218.163116 104.0 220.174561 67.0 223.146378 58.0 226.163361 75.0 226.699356 60.0 227.179565 495.625 229.160965 304.0 231.174377 78.037041 233.192841 85.0 239.181 77.0 241.194595 457.396027 241.205673 88.0 243.179688 144.0 245.190979 180.0 251.18483 73.0 253.196014 834.098206 253.202621 598.509277 253.247009 77.0 255.182053 54.0 255.212646 1897.458008 256.208252 301.0 258.197296 108.0 264.181305 84.0 283.206879 69.0 283.244995 8482.233398 293.231018 1117.198853 293.243866 80.0 301.237701 81.800003 301.24646 143.805084 301.257446 2117.629883 301.292023 79.0 310.741821 73.0 311.168091 86.0 311.216187 151.0 311.241638 5065.737793 311.39267 62.0 319.262939 75.0 329.249573 174.0 329.25766 118.0 355.248505 73.0 355.267731 3922.034424 355.29068 66.78125 355.309631 111.0 373.262512 333.134613 373.27713 8364.90625 391.288147 2888.189453 391.333405 80.0 423.277496 118.0 505.353577 669.459473 505.367218 110.0 506.295563 65.0 506.351898 256.0 523.357483 413.177856 549.338928 69.0 563.335754 101.202339 563.35144 1395.729004 563.381348 76.0 563.468018 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427623 PEPMASS=515.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=C22 3a, 7a, 12a_2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1ccc(OC(=O)[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]4C[C@H](O)[C@]23C)cc1O INCHI=InChI=1S/C30H42O7/c1-15(28(36)37-19-5-6-20(16(2)31)24(33)13-19)21-7-8-22-27-23(14-26(35)30(21,22)4)29(3)10-9-18(32)11-17(29)12-25(27)34/h5-6,13,15,17-18,21-23,25-27,32-35H,7-12,14H2,1-4H3/t15-,17-,18+,21+,22-,23-,25+,26-,27-,29-,30+/m0/s1 INCHIAUX=ZGEUEVIVGMIZBR-FMENNLGUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427623 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427623 SCANS=105 143.085159 79.0 153.05542 382.358276 159.117477 117.217766 253.197189 157.018143 327.233551 625.344299 END IONS BEGIN IONS TITLE=CCMSLIB00017427624 PEPMASS=505.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=C22 3a, 7a, 12a_kojic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[C@H](C(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C28H40O8/c1-14(26(34)36-12-17-10-21(30)23(32)13-35-17)18-4-5-19-25-20(11-24(33)28(18,19)3)27(2)7-6-16(29)8-15(27)9-22(25)31/h10,13-16,18-20,22,24-25,29,31-33H,4-9,11-12H2,1-3H3/t14-,15-,16+,18+,19-,20-,22+,24-,25-,27-,28+/m0/s1 INCHIAUX=DSMMXIHLVSVINZ-HTVMBRMTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427624 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427624 SCANS=107 253.193039 30.768129 253.19986 99.78093 283.044006 23.633127 451.242371 49.122974 451.251312 19.743547 469.264099 32.980759 END IONS BEGIN IONS TITLE=CCMSLIB00017427625 PEPMASS=477.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C)OC(=O)CC[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/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1 INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427625 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427625 SCANS=108 79.053696 295.900116 81.070305 300.918793 85.065025 675.175537 91.053795 620.342407 93.069695 973.873779 95.085953 1319.651978 99.043457 525.325012 101.060165 662.896851 105.06942 1190.401978 107.085114 1762.060791 109.100708 1844.699219 111.080101 378.091095 113.05938 1202.025391 117.069893 589.18158 119.085739 1513.071289 121.064507 294.979034 121.101326 929.325745 125.096451 353.966431 129.069275 810.430847 131.070129 494.290894 131.084732 1726.448975 133.100723 1620.657837 135.116104 1118.975098 139.074615 207.732941 141.069595 349.300751 143.084961 2226.570312 145.100769 3763.539551 147.11676 3710.52124 149.096863 406.152618 149.131836 1119.175293 151.110916 704.28418 153.091843 252.644287 155.084641 929.743164 157.100754 2941.893311 159.116302 3768.161621 161.096848 245.34082 161.132309 2305.599365 163.111435 1029.708618 163.148117 772.553955 165.090164 384.469757 165.127136 358.053741 169.101013 1065.323242 171.116104 1957.152222 173.132675 964.339478 175.073059 270.606934 175.112183 649.89624 175.148743 335.951691 177.090897 264.837585 177.127426 377.719757 179.105438 318.511902 181.101532 265.281555 183.116226 1129.908691 185.132141 2468.750977 187.11351 489.852753 187.147827 1293.849731 189.127777 968.088074 189.165955 208.652679 191.107361 1295.084717 191.141342 202.066818 193.121689 787.181152 195.115601 398.089325 197.132034 6244.812988 198.140488 295.305695 199.148788 2839.935303 201.12709 249.174606 201.149704 688.891907 201.163803 851.148987 203.105911 425.973083 203.144348 292.020569 203.17865 420.56308 205.122162 1208.077637 207.135818 241.473877 209.133224 944.505371 211.147598 3254.365479 213.126144 367.453033 213.163406 11023.273438 215.143082 1362.068848 217.120834 279.702637 217.160294 266.722137 219.137436 642.25769 221.132187 305.852264 221.15387 317.735779 223.14769 896.543274 225.129074 476.027863 225.163651 2582.405029 227.1436 1226.24353 227.177826 429.281799 229.122696 339.850159 229.157471 845.328979 231.139328 783.276978 231.174179 4325.376953 233.150101 279.626129 235.148117 553.291321 237.162308 878.611572 239.143967 565.500122 239.179474 2328.408203 241.158005 871.193604 241.191818 669.31488 241.197525 693.470459 243.137589 7101.754395 243.174713 481.226868 245.153427 2723.435791 247.148743 289.717102 249.164871 255.929672 251.179245 1238.357666 253.151474 269.771637 253.159378 1472.5354 253.195145 801.935669 255.173615 255.829498 255.212769 432.413116 257.153107 1833.636108 257.188843 831.589539 259.168335 1309.737549 265.193176 619.907471 269.189362 326.059296 271.169067 1910.684692 275.176544 244.606934 275.200043 605.505066 277.195404 1513.94458 279.209503 391.177582 283.171051 450.42392 285.184662 362.590637 291.208496 274.272186 292.21344 200.26001 293.188904 1340.426392 293.226624 1181.29248 295.205261 1815.857544 297.18396 862.257263 297.253571 257.176514 299.200653 544.489807 307.205963 238.158463 307.242065 17529.53125 311.199921 777.252258 311.238525 216.696487 313.216187 682.12677 317.225891 3101.05542 325.252045 18038.878906 327.231903 224.505508 335.237 14016.275391 343.262421 2789.760254 353.247284 57377.195312 371.257751 19461.662109 381.280518 325.937469 389.26828 12801.75 407.279602 318.253021 423.324738 7097.436035 441.335419 6477.833984 459.34613 814.5578 477.344177 210.436523 477.359314 1456.481323 END IONS BEGIN IONS TITLE=CCMSLIB00017427626 PEPMASS=547.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12k_2-decanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC(C)OC(=O)CC[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/C34H58O5/c1-6-7-8-9-10-11-12-23(3)39-31(38)16-13-22(2)26-14-15-27-32-28(21-30(37)34(26,27)5)33(4)18-17-25(35)19-24(33)20-29(32)36/h22-29,32,35-36H,6-21H2,1-5H3/t22-,23?,24+,25-,26-,27+,28+,29+,32+,33+,34-/m1/s1 INCHIAUX=OKCSFBSGXTYRRZ-JPESIHSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427626 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427626 SCANS=109 70.351257 36.0 95.087418 77.0 105.921555 31.0 109.101357 256.0 119.086494 101.0 137.13324 67.0 141.06752 71.0 147.118118 182.34285 151.147278 75.0 157.098801 187.0 159.119797 80.0 161.129913 46.0 163.146347 56.0 169.09761 125.0 175.110626 205.0 183.118027 64.0 185.13295 68.0 190.087219 98.0 195.120682 53.0 197.12561 80.0 197.131729 143.0 197.138077 54.0 199.144958 69.0 201.162018 71.0 203.144226 54.0 209.134888 81.0 211.14299 138.0 211.148727 62.0 213.131897 73.0 213.159775 81.0 213.162628 57.0 213.164673 119.0 215.142456 95.0 215.170639 84.0 219.136993 56.0 219.177887 92.0 223.149841 132.0 225.126785 124.0 231.172913 130.0 233.153824 75.0 235.148254 72.0 237.16333 60.0 241.159515 75.0 241.200897 48.0 243.138336 480.0 244.128845 64.0 245.156647 60.0 247.172195 64.0 249.175735 71.0 249.18663 102.0 253.158417 84.0 254.19873 79.0 255.173416 76.0 257.161591 81.0 259.162262 70.0 261.161102 100.0 265.191467 71.0 267.174652 78.0 270.15683 85.0 276.187256 48.0 277.183472 77.0 277.197754 177.0 279.172089 150.0 281.047272 72.0 283.168488 76.0 285.221008 44.0 287.555298 60.0 300.197876 75.0 303.269135 109.0 307.240936 1159.165405 309.02478 35.0 309.248566 47.0 311.196655 109.0 314.223846 96.0 317.214691 65.0 317.22699 54.0 317.269165 69.0 320.175568 92.0 325.23941 68.0 325.250214 341.556824 325.258972 72.0 325.289246 66.0 335.230499 254.0 335.232544 260.4552 335.241455 306.5448 335.292908 34.0 343.252838 110.0 343.265625 52.0 343.287567 90.0 353.235657 193.0 353.246399 2309.075684 353.261688 112.0 353.296936 70.0 353.664246 21.0 369.230682 43.0 371.240021 128.0 371.257935 1012.498474 371.277313 56.0 389.244385 43.0 389.268951 1360.971069 407.277496 258.971161 416.323303 54.0 502.257812 57.0 503.42157 51.0 546.359497 48.0 546.4104 301.489166 546.423889 80.064934 546.427612 81.0 547.347046 76.0 547.376343 70.0 547.407959 115.0 547.439453 140.018875 548.319275 60.0 636.513 35.0 725.255188 31.0 767.31781 35.0 825.638428 42.0 972.475342 32.0 1034.811279 31.0 1101.07312 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427627 PEPMASS=423.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC[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]3C[C@H](O)[C@]12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,23+,24+,25-/m1/s1 INCHIAUX=DLYVTEULDNMQAR-GVFWELEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427627 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427627 SCANS=110 107.084229 102.824211 121.097717 110.971184 135.111023 74.236313 145.091919 134.856888 155.098297 97.235352 157.090134 113.59079 159.109558 190.236038 187.135895 89.853989 189.117538 100.292015 213.153351 122.088379 227.169357 55.940437 261.178101 45.586929 319.232971 91.059563 337.245544 366.369507 355.257233 53.489201 369.271271 858.212463 END IONS BEGIN IONS TITLE=CCMSLIB00017427628 PEPMASS=209.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=beta-alanine_4-methoxybenzylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CNC(=O)CCN)cc1 INCHI=InChI=1S/C11H16N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12/h2-5H,6-8,12H2,1H3,(H,13,14) INCHIAUX=SWNZTRLIBXKDAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427628 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427628 SCANS=111 21.954905 26.361465 31.990856 26.877209 33.033371 22.082279 39.022465 138.33049 41.039257 103.304092 42.03323 69.526062 43.027985 117.344315 45.033173 477.887573 50.015068 52.058918 51.022106 90.383934 51.0242 77.840591 52.030254 71.834587 53.037601 120.317947 54.03368 55.466522 55.017342 308.19516 55.041626 47.474663 55.053917 42.907372 59.012424 4706.739258 59.017815 43.312534 59.022453 37.519375 59.04882 375.141937 65.037712 190.087021 66.047989 43.471695 67.04023 89.205696 67.053726 188.355423 68.049011 185.05426 69.057007 75.066444 70.064491 273.774658 77.039726 66.455795 78.033585 543.46936 79.027863 27.530651 79.040871 4508.285645 79.04686 31.59277 79.053429 50.173187 80.041451 107.148834 80.063972 35.878098 82.063843 244.785217 87.043732 8649.101562 87.053322 31.113968 92.049904 694.250488 93.044601 71.66713 94.058937 54.139385 94.064728 1973.748657 94.130959 27.548935 95.061813 49.038223 96.078201 22.357868 104.049355 103.489372 105.041985 58.239372 105.045723 81.895714 105.055954 155.807892 106.051361 138.135315 106.056671 49.512585 106.06369 159.369186 107.05925 12752.048828 107.070702 145.991928 107.074425 34.681622 108.060333 65.629311 108.073013 61.846649 108.07782 27.387383 108.080017 462.228333 109.07312 56.234203 109.083038 81.326813 109.087219 758.178894 119.058685 198.529449 120.066727 197.786072 121.062332 64.180664 121.074486 17290.537109 121.085258 41.297588 121.119713 23.948635 122.077026 201.001389 122.099243 34.638786 123.078575 118.007385 123.09008 43421.316406 123.102478 33.439644 124.087593 137.526855 124.097816 23.244341 133.071487 79.530891 133.075272 429.060883 134.077835 43.604992 134.082001 85.604111 135.085922 32.940582 135.090256 2004.822144 135.092453 129.053131 135.118332 29.673084 136.086258 39.639175 136.091217 113.95401 136.097839 7609.734375 136.108276 83.774223 136.119202 26.240736 137.094803 41.19899 137.099426 114.291595 149.105499 1566.37793 149.110764 75.550354 161.067322 29.003969 165.077927 318.66095 166.085251 322.025055 177.101517 655.487732 178.098694 40.342628 181.096207 102.487862 192.103043 54.183205 193.096436 1612.37146 193.108536 37.787865 193.118454 50.557549 194.097229 87.384369 197.06813 63.381516 209.056168 61.997311 209.075409 41.270454 209.093643 33.830791 209.11142 190.866379 209.11676 89.669029 209.12915 111751.773438 209.14653 1412.025146 209.483795 28.559198 209.511978 209.552948 209.528992 418.768677 END IONS BEGIN IONS TITLE=CCMSLIB00017427629 PEPMASS=199.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=4,4'-triethylenedipiperidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1(CCCC2=CC=NC=C2)=CC=NC=C1 INCHI=InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2 INCHIAUX=OGNCVVRIKNGJHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427629 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427629 SCANS=112 39.02475 157.72052 43.018539 49.296139 44.97916 94.004044 46.99514 380.387207 59.032646 307.4198 61.011448 73.764862 67.053711 84.133492 69.034866 60.255352 69.043823 45.88797 69.046761 64.676559 69.070244 820.094177 70.011398 55.810596 74.096123 79.396904 75.025749 609.027588 77.038368 102.326843 79.055077 113.89502 81.045631 59.520702 81.06958 174.60733 82.052345 212.548676 83.085686 195.918747 86.005455 132.038208 93.043495 93.479065 95.060417 812.732361 95.087097 48.842968 96.087776 59.736458 97.023048 125.486374 97.076408 288.122498 100.018486 84.903267 103.056305 182.597519 103.060242 57.168663 105.070068 68.509308 110.989471 206.289642 113.016136 39.360134 114.038422 121.783707 115.0541 73.021362 117.046417 56.707729 121.021599 867.48822 121.025742 71.891617 123.037102 1799.238037 124.035156 56.502331 124.045067 285.522797 125.055183 77.296623 128.061554 77.937714 137.05394 566.002563 138.061859 898.643677 138.073105 29.7824 139.031403 168.477142 141.049637 178.755112 151.068497 171.048889 153.04805 1358.270264 153.08374 529.93042 165.086273 72.393028 169.041229 72.197952 169.079163 4520.24707 181.115616 14395.036133 181.139526 35.752773 182.108414 30.173573 199.128296 45.470272 200.092941 65.065819 END IONS BEGIN IONS TITLE=CCMSLIB00017427630 PEPMASS=198.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=thiphene-2-carboxylic-acid_isoamylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCNC(=O)c1cccs1 INCHI=InChI=1S/C10H15NOS/c1-8(2)5-6-11-10(12)9-4-3-7-13-9/h3-4,7-8H,5-6H2,1-2H3,(H,11,12) INCHIAUX=VNFMHXIHXJIFRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427630 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427630 SCANS=113 31.989595 197.833267 37.007969 155.241882 38.00272 85.375046 39.023804 3126.48291 39.026997 172.62532 41.039246 2145.560547 41.521343 38.466618 43.055031 1554.067627 44.013851 5788.128418 44.020325 109.741699 44.980244 752.663452 52.019199 118.278908 53.013721 143.479202 53.998203 78.475006 54.010357 104.837471 55.017796 64.533386 56.979931 247.395935 66.03405 181.255234 67.990005 212.192856 68.97982 738.664368 72.044685 5803.26416 73.040802 103.458221 78.985115 116.729111 79.053787 54.84586 82.994934 13882.822266 83.004257 74.595955 83.995544 93.475006 84.959724 559.600464 85.010666 20837.878906 85.019348 112.09996 85.10276 35.791683 86.010826 122.137001 86.095795 234.462799 98.989754 2537.231689 109.948128 40.266693 110.005898 26130.644531 110.775337 41.320869 110.872208 30.366653 110.904854 58.692417 110.908241 94.01609 110.941223 60.800076 110.978516 661.897583 110.982872 429.370667 110.990097 265916.46875 111.155075 56.937431 111.189743 34.108356 111.268532 841.321594 111.281731 892.403381 111.618698 54.587559 111.678505 28.054178 111.949501 30.15414 112.070526 49.891644 114.090454 172.490463 114.093292 69.714035 116.929863 91.479202 120.95285 320.479828 127.055923 94.845863 128.017197 148.291504 138.037445 2632.963135 138.950378 338.083923 138.96434 121.383438 156.047989 41426.851562 156.963303 147.683334 157.044785 240.821045 198.094604 4872.797363 END IONS BEGIN IONS TITLE=CCMSLIB00017427631 PEPMASS=122.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=4-ethyl aniline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1=CC=C(CC)C=C1 INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3 INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427631 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427631 SCANS=114 42.033978 112.345467 51.022541 33.882408 52.018402 47.484695 52.030617 282.489349 56.048893 14.366542 62.927902 23.838037 62.929192 37.469578 64.926971 102.203323 67.040985 50.723793 77.038872 12.931702 78.033768 226.955551 79.038795 29.514614 79.041298 2324.345459 79.292274 14.985518 80.049149 1259.412231 81.937508 48.066322 94.064362 15.233282 107.059433 5076.808105 108.055939 52.048756 108.067406 922.49115 123.089912 3798.253906 123.099915 27.399302 124.085587 117.280624 END IONS BEGIN IONS TITLE=CCMSLIB00017427632 PEPMASS=216.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2-picolinic-acid_2-amino-3-hydroxypyridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncccc1O)c1ccccn1 INCHI=InChI=1S/C11H9N3O2/c15-9-5-3-7-13-10(9)14-11(16)8-4-1-2-6-12-8/h1-7,15H,(H,13,14,16) INCHIAUX=MNLGMEZWHMCMJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427632 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427632 SCANS=115 50.014778 120.898529 66.033638 330.139648 77.038956 540.469482 78.033623 25571.751953 78.043884 80.439758 80.049568 1371.281494 84.959587 977.991516 86.060242 162.839371 90.032684 74.613121 94.029442 1553.971191 96.045464 299.818207 100.074089 91.714592 101.037964 399.458923 105.044624 1051.846924 106.028938 4954.859375 120.953064 146.002151 124.940704 167.109894 128.048737 897.811768 130.960236 348.203949 137.034012 380.472229 141.06488 596.475037 155.059784 6315.200684 157.073013 83.591965 172.088181 105.321594 180.985931 84.010574 183.055344 2602.915283 198.06665 9072.72168 198.941788 78.837219 215.084106 264.516388 215.156799 68.530655 216.078308 1242.538086 END IONS BEGIN IONS TITLE=CCMSLIB00017427633 PEPMASS=314.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_isoamylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C15H27N3O2S/c1-10(2)7-8-16-13(19)6-4-3-5-12-14-11(9-21-12)17-15(20)18-14/h10-12,14H,3-9H2,1-2H3,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1 INCHIAUX=YVTTZQWFWLOADF-OBJOEFQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427633 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427633 SCANS=116 43.054287 1125.147827 46.065239 7490.35791 54.03397 313.479584 55.054234 1654.858032 56.048687 346.350189 58.994949 320.076721 61.010937 693.707092 61.039848 772.153564 67.054359 2693.110107 68.049255 709.385681 69.069443 935.559204 70.028671 810.56543 72.044441 1609.519775 73.010727 822.986572 74.005821 1070.804199 76.021187 3407.185303 77.038612 2087.612061 79.054008 6076.683105 80.049698 1379.247803 81.069756 3268.80127 82.028641 3560.243408 82.064217 704.775757 83.048645 1106.686523 85.010559 4413.67334 85.038544 596.304077 85.064484 392.224854 86.00605 555.424744 86.097099 1113.123169 87.026535 1153.252441 88.100235 507.639587 88.112061 218283.140625 88.12339 2805.783447 88.360306 507.836334 88.372406 586.83075 91.054314 3067.275635 93.05761 558.018188 93.070183 2038.310547 94.065071 1492.239868 95.049141 562.75116 95.086174 1194.817993 96.044563 435.386597 96.081505 630.151123 97.011604 14776.583984 97.040741 32819.4375 97.089676 571.765137 98.096664 1539.694458 99.027634 2105.062744 99.056427 1071.289551 100.023026 4428.461426 101.042648 2086.420898 102.001511 1303.815674 103.054771 724.56134 105.071266 14745.59668 106.066597 1011.382874 107.088051 2892.059326 108.045959 406.764587 108.082596 3469.939453 109.065308 297.272522 110.990372 367.052521 111.028259 4372.078125 111.057739 935.391663 112.023407 3553.417725 113.043922 2920.470947 114.002228 372.78717 114.040009 399.990295 114.094406 554.659119 115.058701 3089.560303 116.017052 332.62912 120.082108 1664.861938 121.067108 1484.965942 122.062782 430.913574 122.09832 2792.798096 123.028198 23757.353516 124.078011 888.129333 125.043175 3633.275879 126.002762 568.647644 126.093819 523.682434 128.018509 336.409607 130.070587 526.47699 131.0289 1327.569458 132.082214 1815.004272 133.066101 1658.912598 133.090088 2582.143555 134.019669 415.754883 136.074707 310.19223 136.077896 300.316376 137.043137 1071.227173 137.071716 639.490173 138.001175 1655.798218 138.005859 492.653473 138.038284 2122.387939 139.022034 313.778412 139.058792 12833.048828 140.016907 469.950806 140.05394 872.214539 141.012238 620.24408 142.03244 566.491272 142.067871 382.237122 143.028198 2986.048584 143.052765 317.235321 148.07608 729.260681 149.042374 4310.129395 150.092163 2260.124756 151.086548 4515.805664 153.102097 1813.589355 154.069244 1105.379272 155.027969 1174.473511 156.048553 1006.223022 156.084152 3221.07373 163.086761 1369.827637 164.01532 605.507812 164.052353 1325.615723 165.102112 1079.691162 166.03093 382.801849 166.067978 18640.867188 167.052017 12216.84375 175.086548 353.823334 181.079102 359.201294 181.095505 937.437561 182.062073 2902.252441 184.041779 801.399841 184.078003 13806.916016 192.047089 4404.818359 193.09584 1071.894165 199.088455 14861.750977 209.073151 12356.574219 210.05658 1242.036499 226.099655 3362.360352 227.068146 701.789368 227.084396 292984.15625 227.103241 10882.324219 227.482605 1084.659668 227.501419 1205.405029 254.133011 10655.803711 254.155441 441.833252 272.144501 42444.765625 296.18222 1164.348877 297.16626 395.406281 314.193817 118085.1875 314.21637 1551.415527 314.684601 461.18985 END IONS BEGIN IONS TITLE=CCMSLIB00017427634 PEPMASS=328.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_hexylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C16H29N3O2S/c1-2-3-4-7-10-17-14(20)9-6-5-8-13-15-12(11-22-13)18-16(21)19-15/h12-13,15H,2-11H2,1H3,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1 INCHIAUX=BUXWVRXRUMUWEB-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427634 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427634 SCANS=117 43.054264 505.617676 55.053761 259.95578 57.070293 295.994568 58.995312 163.576294 60.08078 3044.291016 61.010937 274.716309 61.040104 167.279282 67.054214 889.55481 68.049484 181.139572 69.07 294.37793 71.049255 123.880188 73.009964 159.051819 74.005081 326.94043 76.021225 1062.445557 77.039276 484.061035 79.054749 1304.283936 80.050568 289.231445 81.069832 1462.3302 82.028702 1200.292236 82.064735 387.796204 83.050179 279.391083 84.044624 197.064972 85.01149 1306.397583 85.03968 129.126282 86.004921 237.670639 87.026649 317.100616 91.053482 859.46759 93.070618 708.507568 94.065819 676.907593 95.086571 417.627197 96.045128 210.796051 96.083153 189.071121 97.011681 4464.96582 97.04052 11132.978516 97.090561 230.519623 98.097839 718.881226 99.027382 668.342041 99.057709 344.128326 100.023186 878.303284 100.113503 235.227951 101.043503 724.057007 102.002403 550.668762 102.129303 86434.59375 102.140991 179.200272 103.055107 160.202347 105.071938 4792.719727 106.067207 246.364944 107.086319 858.257202 108.082436 1478.232544 108.091324 134.624069 109.067833 170.74382 110.991646 181.485687 111.02829 1496.093872 111.057533 329.86911 112.023666 608.047913 113.043816 850.141785 114.002174 153.932495 114.038765 160.654266 115.055885 509.826569 115.059509 1108.79187 116.055542 135.672913 120.082672 613.633179 121.065971 390.063843 122.097893 1061.730347 123.028389 8076.556641 123.057281 171.462723 124.034485 159.003281 124.077827 258.336975 125.031609 425.712036 125.043983 1111.536377 126.003258 231.6129 126.091919 139.568863 126.096123 185.900436 130.069809 137.375092 131.02861 446.361023 132.081329 846.282104 133.066086 924.440674 133.091431 396.116089 136.075439 323.732391 137.041931 370.451569 138.001572 691.272095 138.038422 895.244446 138.091141 133.115646 139.058304 4771.054199 140.01857 246.015793 140.05455 466.189758 141.011276 298.963135 142.031464 176.734253 142.069336 320.021179 143.028046 1370.271362 148.076813 259.022461 149.04213 1975.355103 149.109741 155.318405 150.091904 826.625488 151.087509 1694.968018 151.096283 126.428093 153.102493 552.250427 154.069199 343.700562 155.027283 409.545319 156.046783 257.257904 156.084473 908.073181 157.044327 181.303543 163.085556 398.937744 164.01532 125.099678 164.052124 461.312714 165.102295 643.276367 166.029755 207.205963 166.068008 6646.850586 167.051559 4600.405273 181.095337 175.024261 182.062561 937.725342 183.095337 137.764206 184.041321 382.330017 184.077744 5480.952148 185.073166 1287.025391 192.046875 1766.373901 193.096085 422.159821 199.088211 6078.920898 209.073151 5224.333496 210.058426 645.415894 226.100067 9823.735352 227.069305 133.539215 227.084091 114640.796875 227.483597 122.96505 227.501785 283.571716 244.110626 389.996277 268.149414 535.544067 269.133575 150.03418 286.160736 35019.082031 287.155151 143.694153 310.202271 128.42067 328.209656 39013.027344 END IONS BEGIN IONS TITLE=CCMSLIB00017427635 PEPMASS=394.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_3-methoxytyramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1O INCHI=InChI=1S/C19H27N3O4S/c1-26-15-10-12(6-7-14(15)23)8-9-20-17(24)5-3-2-4-16-18-13(11-27-16)21-19(25)22-18/h6-7,10,13,16,18,23H,2-5,8-9,11H2,1H3,(H,20,24)(H2,21,22,25)/t13-,16-,18-/m0/s1 INCHIAUX=KLFVVCZBSGIELT-OWQGQXMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427635 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427635 SCANS=119 65.038704 104.133835 69.043816 32.819633 74.015007 47.513622 77.038857 513.813965 82.013336 16.581944 84.081352 51.100449 86.096321 55.782227 91.053932 1866.967163 93.070473 109.176483 103.055565 53.626171 106.043716 519.541931 107.02401 72.408752 108.043495 61.055382 108.056137 92.757668 108.080627 47.729179 111.054924 238.110977 111.058876 172.763428 119.05072 118.935982 121.034119 50.594059 121.066826 14091.993164 121.074028 98.65564 123.083023 149.813629 128.108582 108.964897 133.04068 42.205643 136.056107 48.315559 139.075195 124.672798 149.073944 188.64389 150.09108 147.008804 151.045227 24.343674 151.058685 79.732994 151.075882 55796.710938 151.089478 85.513824 166.067093 35.691177 175.082382 28.160486 176.091629 15.215254 179.023056 404.493225 196.074799 65.992905 209.074234 61.232895 211.090454 94.120354 222.079193 636.535583 227.08403 1312.443359 239.081665 285.965942 249.066757 54.367058 256.112701 504.888275 267.078369 3601.643555 294.129517 57.955158 306.158356 78.277313 306.166565 116.768791 324.136871 44.238468 324.144897 37.867477 350.148926 112.478821 350.156464 143.584061 394.181854 4176.61377 394.201813 24.305635 END IONS BEGIN IONS TITLE=CCMSLIB00017427636 PEPMASS=332.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_3-(methylthio)propylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 INCHI=InChI=1S/C14H25N3O2S2/c1-20-8-4-7-15-12(18)6-3-2-5-11-13-10(9-21-11)16-14(19)17-13/h10-11,13H,2-9H2,1H3,(H,15,18)(H2,16,17,19)/t10-,11-,13-/m0/s1 INCHIAUX=GRPYSFNKOQIOFA-GVXVVHGQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427636 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427636 SCANS=120 80.047455 75.625153 85.01075 97.794525 88.111244 80.041092 89.041626 2631.583984 91.055153 109.835617 97.009712 229.611099 97.041176 522.167542 105.072868 164.418427 106.070213 875.03833 108.080421 68.915314 112.02507 72.53923 113.044441 81.415939 122.097725 58.874222 123.026505 517.639832 132.083206 191.378586 138.001434 68.123283 138.039246 135.921341 149.046616 123.579079 150.092056 80.498131 153.100937 89.374847 166.07045 377.559143 167.048935 183.591537 182.061188 69.872978 184.080063 247.799088 199.089905 233.348694 209.075043 115.126633 227.083817 5913.805664 227.102539 84.24408 284.144653 2122.705078 332.149597 2167.700439 END IONS BEGIN IONS TITLE=CCMSLIB00017427637 PEPMASS=352.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_4-fluorobenzylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(F)cc1 INCHI=InChI=1S/C17H22FN3O2S/c18-12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-24-14)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,20,21,23)/t13-,14-,16-/m0/s1 INCHIAUX=FQQSQUCENLLZFA-DZKIICNBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427637 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427637 SCANS=122 32.533947 31.0 35.503304 31.0 37.859253 36.0 44.336407 31.0 52.829945 28.0 58.030151 29.0 61.011597 99.0 73.011574 77.0 74.003853 81.0 77.040794 87.0 79.053131 180.0 82.707291 62.0 83.028206 122.0 83.029572 140.0 83.049522 102.0 83.727974 31.0 84.080635 207.0 85.009445 50.0 85.014 45.0 95.087242 90.0 96.045158 52.0 97.011459 174.919357 97.040291 925.390869 98.098473 72.0 99.026199 134.0 99.057014 153.0 100.021423 103.0 102.004868 81.0 103.052948 66.0 105.070946 224.0 107.032181 90.0 107.089348 56.0 108.081459 219.477615 108.963997 51.0 109.03817 91.0 109.046593 20024.0 109.062897 54.0 109.269081 33.0 109.454811 75.0 111.028038 132.0 113.041946 70.0 118.06469 161.0 121.068153 97.0 123.028969 594.881348 124.970322 84.0 125.001205 81.0 125.041389 92.0 126.073212 640.0 127.086761 643.0 127.091553 316.0 131.073929 33.0 133.066788 137.0 133.0979 79.0 139.056671 138.0 139.058823 102.0 141.009216 115.0 142.032349 137.0 142.067612 89.0 143.026855 129.016663 149.04509 118.0 150.091934 157.0 150.096771 52.0 151.042267 104.0 153.091049 96.0 154.068665 122.0 156.045883 69.0 156.082855 86.0 156.08902 85.0 166.066635 512.0 176.06636 105.561951 182.059937 83.752098 184.079315 913.555542 191.280853 35.0 192.043045 79.0 199.089401 358.0 208.042053 60.0 208.101822 81.0 209.070526 294.367188 209.075668 310.632812 210.053528 60.0 215.068161 52.0 227.015472 28.0 227.08429 8008.575684 227.095764 95.0 228.08606 62.216419 256.114197 77.0 264.12027 89.0 267.07428 35.0 305.031006 55.0 310.163666 116.0 321.151245 72.0 334.144989 210.0 335.126251 1121.055542 352.128448 54.0 352.135834 29.0 352.15274 3406.306885 352.245087 81.0 353.1716 77.0 353.737335 32.0 355.30899 42.0 408.484283 33.0 487.71286 29.0 675.612671 36.0 744.811707 37.0 800.719421 29.0 810.802063 64.0 968.551758 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427638 PEPMASS=338.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=D-biotine_4-fluoroaniline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H20FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)4-2-1-3-13-15-12(9-23-13)19-16(22)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1 INCHIAUX=QCVCBRTZZJMMFY-YDHLFZDLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427638 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427638 SCANS=124 44.979576 45.070438 53.038448 82.836601 55.053577 205.825348 58.994698 84.687355 61.038429 128.118362 67.054222 586.183044 73.010704 218.087189 74.005684 171.530136 76.020859 178.140884 77.038391 245.766159 79.054153 739.335022 80.949028 71.293015 81.069824 424.306854 82.028801 164.338043 84.043686 100.940819 85.011452 343.590363 85.040047 136.664841 87.026192 133.594406 91.052521 346.178497 93.07045 429.578644 95.050331 82.695724 97.01136 2184.05249 97.040466 3247.992676 97.071396 69.532333 97.090218 127.560623 98.097092 167.62558 99.026604 323.007538 99.056778 126.411377 101.043396 331.083954 102.002151 133.011108 105.071304 1512.281006 107.0867 214.946304 108.082779 422.836304 110.040642 276.003082 111.027725 483.021973 111.058067 99.045036 112.023071 467.132812 112.058273 890.603943 113.043503 402.664551 115.057793 529.570251 118.06517 65.709869 120.04689 125.799942 120.083107 170.261841 121.06739 188.449219 121.087891 72.991631 122.098686 438.617462 123.027977 2733.827881 124.076096 80.985855 125.044098 744.110535 131.030899 86.591515 132.045273 58.0 133.064484 295.822449 133.089584 422.237396 136.076752 225.585739 137.046906 44.628174 138.002182 143.836609 138.039124 607.162537 139.058121 1479.686401 141.01207 96.769051 142.034637 134.428116 143.030731 313.162323 147.093124 55.267609 149.041199 570.627014 150.090561 222.551956 151.086655 785.999268 152.068359 73.825348 154.067886 223.106812 156.046661 249.208725 156.083267 302.493317 163.083557 214.332275 164.01416 72.464783 165.101425 213.608551 166.067596 2805.308105 167.051956 1484.057007 174.035309 64.814087 175.086929 59.104214 181.091736 51.929562 181.098099 102.149246 182.063339 261.372467 184.078049 2443.713379 192.040359 122.388855 192.047943 403.309784 193.096054 220.031174 199.088699 2489.93042 209.074158 1860.516235 227.058334 97.112587 227.084274 41767.367188 320.112732 93.458435 320.128448 1390.475708 321.124786 129.077377 338.138245 3002.151611 338.173035 188.608261 END IONS BEGIN IONS TITLE=CCMSLIB00017427640 PEPMASS=199.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=4,4'-triethylenedipiperidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1(CCCC2=CC=NC=C2)=CC=NC=C1 INCHI=InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2 INCHIAUX=OGNCVVRIKNGJHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427640 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427640 SCANS=127 30.651735 22.64888 43.054188 356.984589 44.978737 143.791931 46.994408 157.196198 59.030872 193.671509 69.069778 1577.216187 75.025749 473.718964 79.053246 107.909172 81.044083 52.108994 81.069153 67.05352 82.052727 78.138916 91.054787 27.73007 95.061203 657.637756 96.028633 40.158501 97.023567 107.178375 97.077721 489.6716 103.059105 63.257515 107.088142 104.058952 113.019371 98.438477 121.022957 77.801971 121.026245 335.337006 123.03894 1543.058716 124.040077 96.77961 125.054634 188.269897 128.063049 50.35902 137.050262 111.053894 137.055573 368.302826 138.060501 123.728485 138.063141 948.004272 139.033142 81.724228 141.049744 495.966522 151.070007 32.315292 153.048462 1100.143555 153.083893 269.511139 155.025497 195.764313 157.101944 48.610939 165.083359 107.60508 169.045334 53.80397 169.068756 22.761505 169.079163 2665.173584 170.072571 49.631378 181.114731 11218.260742 198.184402 63.66357 END IONS BEGIN IONS TITLE=CCMSLIB00017427641 PEPMASS=281.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=10-hydroxydecanoic-acid_2-amino-3-hydroxypyridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCCCCO)Nc1ncccc1O INCHI=InChI=1S/C15H24N2O3/c18-12-7-5-3-1-2-4-6-10-14(20)17-15-13(19)9-8-11-16-15/h8-9,11,18-19H,1-7,10,12H2,(H,16,17,20) INCHIAUX=XASJNKOFWSDHMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427641 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427641 SCANS=128 66.033386 955.313599 81.070328 81.351738 94.028801 7336.037109 107.086617 310.593903 111.054749 124689.132812 112.050362 276.383484 123.090088 695.424988 245.166733 4568.510254 END IONS BEGIN IONS TITLE=CCMSLIB00017427642 PEPMASS=400.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=gemfibrozile_3-methoxytyramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1O INCHI=InChI=1S/C24H33NO4/c1-17-7-8-18(2)21(15-17)29-14-6-12-24(3,4)23(27)25-13-11-19-9-10-20(26)22(16-19)28-5/h7-10,15-16,26H,6,11-14H2,1-5H3,(H,25,27) INCHIAUX=OMCMLJAVIFQHKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427642 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427642 SCANS=130 83.082336 114.322578 108.077843 9389.496094 136.072083 4303.196777 136.077286 169.356705 150.087738 2877.260498 273.147766 2098.019531 400.249054 5651.666992 END IONS BEGIN IONS TITLE=CCMSLIB00017427643 PEPMASS=422.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=gemfibrozile_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1 INCHI=InChI=1S/C24H30F3NO2/c1-17-7-8-18(2)21(15-17)30-14-6-13-23(3,4)22(29)28(5)16-19-9-11-20(12-10-19)24(25,26)27/h7-12,15H,6,13-14,16H2,1-5H3 INCHIAUX=CGCMMKDNOVUUNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427643 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427643 SCANS=131 37.194225 22.0 38.807785 25.0 42.033348 85.0 56.056759 111.0 73.781479 22.0 88.881538 28.0 89.060287 79.0 146.97937 100.0 147.069092 21.0 166.083389 71.0 168.559387 35.0 171.1492 88.0 203.042664 58.0 210.501099 32.0 221.057709 33.0 224.37822 37.0 234.157471 64.0 235.029465 48.0 258.974792 22.0 270.333893 21.0 301.926178 22.0 321.142517 125.0 321.153778 66.0 326.951019 21.0 363.998718 25.0 373.263702 50.0 375.048126 48.0 384.287323 57.0 386.687469 24.0 407.197876 37.0 421.23349 377.072632 422.232544 4389.500977 422.259705 109.0 422.284973 65.0 424.083221 26.0 441.60379 30.0 473.047302 21.0 560.709534 36.0 795.78833 31.0 912.35675 22.0 1087.39209 27.0 1119.685181 35.0 1132.601074 29.0 1183.936157 25.0 1209.640869 21.0 1232.883179 23.0 1243.207642 23.0 1296.210449 21.0 1298.808472 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427644 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2-hydroxyl-quinoline-4-carboxylic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C19H15F3N2O2/c1-24(11-12-6-8-13(9-7-12)19(20,21)22)18(26)15-10-17(25)23-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,23,25) INCHIAUX=ZRSQQWYEUCFJNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427644 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427644 SCANS=133 89.0382 457.342072 97.064148 63.622726 115.0774 82.39312 116.049103 2007.311035 127.035576 2070.0625 128.046478 114.989555 128.050659 139.949753 144.044037 1547.195557 151.036346 68.575188 159.041534 737.364441 168.061584 1642.125366 171.055954 217.580582 172.039276 2695.758057 185.072021 78.651718 186.078217 283.881683 197.068878 332.17395 201.065247 128.664871 213.064743 231.253189 214.073212 733.680359 222.07196 869.992615 248.051041 341.483154 293.106232 48.939312 299.100037 350.628296 310.067993 118.290291 313.117279 97.124077 321.093872 233.269409 321.103485 508.746857 341.109833 6855.216797 361.090088 40.59103 361.11615 729.6521 END IONS BEGIN IONS TITLE=CCMSLIB00017427645 PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=10-hydroxydecanoic-acid_D(-)-Fructose [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCCCCO)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C16H30O8/c17-9-7-5-3-1-2-4-6-8-14(21)24-13(11-19)16(23)15(22)12(20)10-18/h13,15-19,22-23H,1-11H2/t13-,15-,16-/m1/s1 INCHIAUX=NAWCUILCAFDIPS-FVQBIDKESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427645 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427645 SCANS=135 211.12738 261.372955 373.1828 13886.886719 373.198395 104.165344 END IONS BEGIN IONS TITLE=CCMSLIB00017427648 PEPMASS=301.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=4-methoxyphenylacetic-acid_2′,4′-Dihydroxyacetophenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(=O)Oc2cc(O)ccc2C(C)=O)cc1 INCHI=InChI=1S/C17H16O5/c1-11(18)15-8-5-13(19)10-16(15)22-17(20)9-12-3-6-14(21-2)7-4-12/h3-8,10,19H,9H2,1-2H3 INCHIAUX=RAOPIAJOUJIUGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427648 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427648 SCANS=140 20.672688 25.0 20.840368 21.0 24.418547 21.0 30.808784 22.0 51.020519 86.0 55.015823 79.0 56.740211 25.0 57.556976 27.0 57.588421 26.0 60.66087 29.0 65.037529 83.0 69.375816 31.0 70.101738 21.0 76.6063 33.0 77.038544 161.0 89.036766 474.0 89.059784 320.0 89.12426 21.0 89.905609 28.0 91.049583 220.0 91.053543 279.0 91.058144 49.0 92.187691 46.0 93.001366 65.0 93.03286 295.0 97.095131 23.0 100.64257 92.0 105.032326 435.347534 106.040375 79.0 110.292625 38.0 112.629074 31.0 117.033913 192.0 119.046791 64.0 120.95121 62.0 121.025635 582.21521 121.0644 456.960693 123.850449 22.0 128.07045 84.0 132.705307 24.0 133.012375 123.0 133.022614 69.0 133.026443 369.0 133.081802 74.0 137.095413 84.0 145.027084 117.0 147.082626 59.0 149.05777 278.477264 149.06366 80.0 151.106445 63.0 162.986801 23.0 163.862152 22.0 164.045349 300.0 167.926163 23.0 177.066376 90.0 192.040771 150.0 204.943939 302.0 205.17775 31.0 207.053223 37.0 207.064377 10667.803711 207.075928 88.0 207.169647 57.0 208.073242 204.210526 208.0952 41.0 208.627853 25.0 214.633209 27.0 222.95015 91.0 239.097717 65.0 241.081894 250.226608 241.088348 245.773392 241.157196 76.0 244.115723 88.0 249.617462 21.0 253.162354 54.0 257.103882 47.0 257.466278 21.0 283.096466 33.0 283.206024 107.0 283.249207 50.0 284.123352 54.0 287.653412 28.0 297.975739 26.0 300.445343 27.0 301.196594 48.0 302.137421 73.0 302.15802 68.0 341.76297 30.0 420.529999 24.0 489.83551 26.0 524.956726 26.0 631.689636 22.0 683.515808 23.0 721.480713 21.0 800.440308 24.0 837.15271 34.0 858.854736 24.0 910.685608 21.0 913.206848 21.0 992.293091 21.0 1067.424683 25.0 1183.817017 23.0 1209.478271 21.0 1213.404785 31.0 1263.068481 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427650 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol [M+H-2H2O]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)COC(=O)c1cccs1 INCHI=InChI=1S/C9H13NO2S/c1-9(2,10)6-12-8(11)7-4-3-5-13-7/h3-5H,6,10H2,1-2H3 INCHIAUX=GMNSDXFLAFRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427650 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427650 SCANS=145 29.003298 85.0 31.018085 104.0 31.552856 31.0 35.513546 32.0 37.007149 89.0 39.02253 298.0 44.013466 434.314301 44.017365 115.0 44.955799 31.0 45.033508 195.0 51.023064 86.0 55.05386 196.0 55.914883 36.0 56.428829 42.0 60.377922 29.0 60.986832 106.0 69.068985 71.0 72.052536 59.0 72.080849 218.0 73.064621 458.0 79.054077 71.0 81.962196 57.0 82.994659 937.0 83.006149 37.0 83.811745 45.0 83.974419 84.0 84.066666 98.0 84.080238 83.0 84.956802 203.020569 84.958801 94.979424 84.961937 73.0 84.971939 31.0 84.980125 37.0 85.010155 3961.976807 86.016533 94.0 86.096161 108.0 91.052925 86.0 93.055145 35.0 94.705238 29.0 95.05027 69.0 97.012108 102.0 97.944382 91.0 97.995171 41.0 98.097435 165.0 98.989922 241.0 104.993004 29.0 108.838013 33.0 109.102707 98.0 110.006332 93.0 110.908485 35.0 110.99044 23871.759766 111.001266 127.0 111.128883 32.0 111.163208 33.0 111.513008 31.0 111.991203 321.63266 115.99247 44.0 116.932709 251.0 117.046844 115.0 120.954765 55.0 122.949554 860.29425 122.958496 88.0 128.016998 6505.018555 128.063828 33.0 128.960846 76.0 135.943527 48.0 136.930237 103.0 137.044342 64.0 137.070908 56.0 140.055649 65.0 140.958664 1360.587891 140.974899 87.0 141.950058 92.0 144.040695 73.0 144.92778 163.0 149.095505 104.0 150.870499 30.0 150.956985 141.0 154.032944 90.0 154.13533 153.0 156.318954 30.0 157.088409 73.0 158.956253 66.0 158.969543 106.0 168.044525 116.0 168.96347 69.0 170.04248 48.0 172.073608 100.0 173.133942 43.0 181.08667 88.0 181.11441 199.0 182.059875 70.0 182.065201 113.0 192.540039 33.0 199.970612 82.0 200.126923 60.0 201.064606 55.0 235.656815 29.0 524.5271 36.0 669.213989 33.0 722.860901 36.0 895.2724 32.0 923.942017 33.0 1185.378052 30.0 1273.542358 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427651 PEPMASS=200.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)COC(=O)c1cccs1 INCHI=InChI=1S/C9H13NO2S/c1-9(2,10)6-12-8(11)7-4-3-5-13-7/h3-5H,6,10H2,1-2H3 INCHIAUX=GMNSDXFLAFRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427651 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427651 SCANS=146 29.003298 85.0 31.018085 104.0 31.552856 31.0 35.513546 32.0 37.007149 89.0 39.02253 298.0 44.013466 434.314301 44.017365 115.0 44.955799 31.0 45.033508 195.0 51.023064 86.0 55.05386 196.0 55.914883 36.0 56.428829 42.0 60.377922 29.0 60.986832 106.0 69.068985 71.0 72.052536 59.0 72.080849 218.0 73.064621 458.0 79.054077 71.0 81.962196 57.0 82.994659 937.0 83.006149 37.0 83.811745 45.0 83.974419 84.0 84.066666 98.0 84.080238 83.0 84.956802 203.020569 84.958801 94.979424 84.961937 73.0 84.971939 31.0 84.980125 37.0 85.010155 3961.976807 86.016533 94.0 86.096161 108.0 91.052925 86.0 93.055145 35.0 94.705238 29.0 95.05027 69.0 97.012108 102.0 97.944382 91.0 97.995171 41.0 98.097435 165.0 98.989922 241.0 104.993004 29.0 108.838013 33.0 109.102707 98.0 110.006332 93.0 110.908485 35.0 110.99044 23871.759766 111.001266 127.0 111.128883 32.0 111.163208 33.0 111.513008 31.0 111.991203 321.63266 115.99247 44.0 116.932709 251.0 117.046844 115.0 120.954765 55.0 122.949554 860.29425 122.958496 88.0 128.016998 6505.018555 128.063828 33.0 128.960846 76.0 135.943527 48.0 136.930237 103.0 137.044342 64.0 137.070908 56.0 140.055649 65.0 140.958664 1360.587891 140.974899 87.0 141.950058 92.0 144.040695 73.0 144.92778 163.0 149.095505 104.0 150.870499 30.0 150.956985 141.0 154.032944 90.0 154.13533 153.0 156.318954 30.0 157.088409 73.0 158.956253 66.0 158.969543 106.0 168.044525 116.0 168.96347 69.0 170.04248 48.0 172.073608 100.0 173.133942 43.0 181.08667 88.0 181.11441 199.0 182.059875 70.0 182.065201 113.0 192.540039 33.0 199.970612 82.0 200.126923 60.0 201.064606 55.0 235.656815 29.0 524.5271 36.0 669.213989 33.0 722.860901 36.0 895.2724 32.0 923.942017 33.0 1185.378052 30.0 1273.542358 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00017427652 PEPMASS=129.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=thiphene-2-carboxylic-acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1=CC=CS1)O INCHI=InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) INCHIAUX=QERYCTSHXKAMIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427652 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427652 SCANS=149 29.012663 343.672119 29.01416 46.280151 31.971365 124.674309 31.98897 231.022324 36.588535 33.002197 37.006981 2182.895508 37.496479 30.845695 38.001858 107.117302 38.018509 54.399208 39.022625 15547.518555 39.026474 48.150936 39.256165 52.865574 39.386742 23.692961 39.497303 18.047382 39.622746 33.028942 40.02948 87.622971 41.006241 38.369621 41.038158 3641.368164 43.971073 115.530266 44.012196 111.365898 44.926304 55.292755 44.978989 17991.351562 44.986073 68.171043 44.988804 53.522358 44.996792 3445.459961 45.000488 47.748657 45.135384 25.695728 45.362667 32.025959 45.434792 25.751217 45.794365 26.594257 45.974537 224.495468 45.97839 136.452576 46.99514 45.434841 47.965614 75.424911 50.014477 166.156738 51.022572 240.334213 51.993195 85.093239 53.002052 653.461487 53.433701 24.482454 53.996422 107.730621 55.935902 57.722786 56.012314 218.857056 56.979294 755.753235 57.986397 968.387695 58.064548 202.090164 59.966282 501.44693 67.989166 614.286926 68.979797 280.320831 68.980049 86.398041 71.073311 52.122578 71.927696 52.527283 72.044792 942.219971 81.986313 56.586365 82.994659 7160.66748 83.001961 92.289642 83.048378 741.522766 84.001411 551.086487 84.044319 95.988182 84.079895 115.396309 84.968933 41.534801 84.990334 23.42384 84.997032 84.242218 85.000526 71.586838 85.010414 71340.757812 85.023575 25.682999 85.091133 15.489446 85.496681 25.01527 85.914345 18.339508 86.008224 224.071091 86.09465 78.89846 98.989723 1213.310303 110.97065 78.193108 110.979576 20.974669 110.990448 39568.800781 110.997559 49.665073 111.003044 102.706932 111.972595 20.451313 112.003433 28.124662 112.153412 26.754286 129.000153 1160.334595 129.101288 48.134468 129.10524 63.87862 END IONS BEGIN IONS TITLE=CCMSLIB00017427653 PEPMASS=207.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ION-MOBILITY-LIBRARY-FILTERED NAME=2-methylbenzoic-acid_2-butene-1,4-diol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1C(=O)OCC=CCO INCHI=InChI=1S/C12H14O3/c1-10-6-2-3-7-11(10)12(14)15-9-5-4-8-13/h2-7,13H,8-9H2,1H3 INCHIAUX=SSNHQUVJTYDUOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00017427653 USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY-FILTERED:accession:CCMSLIB00017427653 SCANS=150 28.443539 90.0 31.989103 86.0 38.002769 363.0 38.01593 106.0 38.017754 101.0 39.023033 550.0 41.038231 115.0 42.011642 66.0 42.036587 110.0 48.010311 93.0 49.007427 70.0 50.01535 832.571411 51.019012 75.0 51.022831 4901.717773 51.614853 84.0 53.014286 69.0 53.038597 2274.085449 53.040588 300.91449 53.998722 100.0 54.054562 84.0 55.006111 81.0 55.018444 260.0 55.054199 8157.0 55.069065 60.0 61.006252 295.0 62.014584 148.0 62.840717 102.0 63.022739 2082.876221 64.006004 64.0 64.029861 3017.0 64.035217 83.0 67.525558 68.0 71.319183 92.0 73.06456 100.0 74.204163 124.0 74.233917 116.0 75.023201 62.0 75.136909 102.0 76.840736 88.0 76.892639 72.0 76.973984 55.0 77.026344 132.0 77.038368 86981.0 77.131615 70.0 77.168884 65.0 78.049393 100.0 79.054085 6159.435059 79.085754 58.0 81.031792 91.0 81.03376 166.0 85.867508 65.0 91.039795 82.0 91.054657 121.0 91.056458 89.0 92.015732 92.0 92.025833 37506.425781 92.037498 56.0 93.033989 99.0 93.041595 92.0 94.040627 75.0 95.049423 118.0 105.032959 3954.262207 105.042206 789.0 106.045624 66.0 107.047729 2103.361084 108.020691 104.0 108.053513 60.0 111.080383 71.0 111.879372 81.0 120.019203 5386.213867 130.499664 77.0 133.025803 179.0 134.041122 82.0 134.044556 110.0 134.052551 114.0 134.056671 171.0 134.060547 156.0 134.300552 61.0 134.54422 63.0 134.682724 117.0 134.884338 81.0 134.937775 68.0 134.987549 158.0 135.003235 90.0 135.008118 81.0 135.011566 155.0 135.028122 891.30719 135.042557 232643.703125 135.057037 4578.0 135.160645 61.0 135.232117 77.0 135.2883 102.0 135.300812 106.0 135.350113 700.472107 135.364822 808.844482 135.498093 52.0 136.038422 73.0 136.132812 71.0 136.357391 60.0 149.12915 57.0 153.053101 385.224487 161.095993 81.0 165.056137 81.0 190.096298 78.0 191.004776 75.0 206.11586 244.0 206.12326 187.0 207.035767 94.0 207.104065 796.0 207.122757 140.513077 208.104782 79.0 END IONS