DBMS2_test_pos.csv

compound_id,id,name,formula,inchi,precursorType,instrument,collision.energy,spectrum
EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec103039,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,55.0550575256:5.821211 57.0581207275:0.385600 58.0658950806:0.630274 58.3495445251:0.071247 59.0498695374:0.090730 59.0736999512:0.785509 61.0785980225:0.079884 72.0618743896:0.101367 72.0815124512:100.000000 72.1020126343:0.141023 72.7540664673:0.351120 73.078453064:0.150122 73.084777832:1.597497 77.9532852173:0.072738 81.8233795166:0.070211 89.4410705566:0.064118 101.239570618:0.078913 102.874641418:0.069568 108.20274353:0.069630 110.192855835:0.067897 116.710952759:0.067270 118.012329102:0.098210 118.086357117:18.115100 119.058662415:0.069043 119.089767456:0.289129 121.381546021:0.067230
EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec353465,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028053042:0.000000 49.5031356971:0.000000 49.5034660933:0.000000 55.0516490231:0.000000 55.0520364956:0.000000 55.0524239723:0.000000 55.0551364232:5.709279 55.057419621:0.000000 55.0578071549:0.000000 55.0581946929:0.000000 62.1242926283:0.000000 62.1247571195:0.000000 62.125221616:0.000000 62.1270796539:0.273043 62.128879724:0.000000 62.1293442673:0.000000 62.1298088159:0.000000 68.6293568384:0.000000 68.6298961632:0.000000 68.6304354943:0.000000 68.6336716146:0.819714 68.636343722:0.000000 68.6368831294:0.000000 68.6374225432:0.000000 72.0744414086:0.000000 72.0750218487:0.000000 72.0756022958:0.000000 72.0814071529:100.000000 72.0871348063:0.000000 72.0877154007:0.000000 72.0882960021:0.000000 72.0888766105:0.000000 80.1443393571:0.000000 80.1450199619:0.000000 80.1457005753:0.000000 80.1484231158:0.335739 80.1509981514:0.000000 80.1516788429:0.000000 80.152359543:0.000000 96.6869962311:0.000000 96.687898089:0.000000 96.6887999596:0.000000 96.692407568:0.319198 96.6958653114:0.000000 96.6967672955:0.000000 96.6976692923:0.000000 113.499419269:0.000000 113.500566304:0.000000 113.501713357:0.000000 113.506301742:0.303740 113.510849728:0.000000 113.511996937:0.000000 113.513144163:0.000000 118.056238081:0.000000 118.057454882:0.000000 118.058671703:0.000000 118.065973021:1.629779 118.071627358:0.000000 118.072844404:0.000000 118.074061469:0.000000 118.076495656:0.000000 118.077712777:0.000000 118.078929918:0.000000 118.086233155:4.695500 118.094754455:0.000000 118.095971859:0.000000 118.097189282:0.000000 141.409916709:0.000000 141.411511881:0.000000 141.41310708:0.000000
EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec27828,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,55.0173454285:0.819357 58.0282363892:0.155430 59.0124664307:0.288706 60.633266449:0.153079 60.973690033:0.947999 69.9262924194:0.132771 70.0284042358:0.176156 71.0488357544:0.266268 72.0074691772:0.315639 72.0440292358:3.529104 73.0279464722:1.022830 73.2752609253:0.240265 76.9688491821:0.212440 82.6356582642:0.149153 87.0436782837:0.316340 88.0389175415:0.362029 90.0336456299:0.717986 94.9794311523:0.589129 98.0233383179:10.158569 99.0073699951:4.559745 99.9244232178:5.193896 100.039047241:1.673723 100.9246521:0.264670 114.054443359:0.141860 116.033882141:1.352128 116.0704422:100.000000 116.927223206:40.701867 117.0001297:2.245887 117.067260742:1.129880 117.073799133:27.135808 117.92741394:4.083040 118.039916992:5.733336 118.049667358:19.004917 118.074668884:1.418335 127.41884613:0.140517
EMBL-MCF_specxxxxx_7,EMBL-MCF_spec96902,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,50.5765228271:0.040013 51.3066940308:0.039949 57.3015365601:0.042916 58.6652603149:0.035802 59.9653396606:0.042015 67.4477233887:0.045719 70.0457839966:0.101931 70.0658874512:100.000000 70.0850067139:0.205387 71.0691986084:0.680943 72.7813644409:0.103985 78.0933685303:0.047067 78.4382324219:0.048423 93.0519866943:0.043284 107.38319397:0.046267 110.270332336:0.039088 115.998878479:0.044442 116.016624451:0.986926 116.027992249:0.055860 116.070838928:48.658605 117.073997498:0.346962 123.482536316:0.042135
EMBL-MCF_specxxxxx_7,EMBL-MCF_spec353568,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028215674:0.000000 49.5031519602:0.000000 49.5034823563:0.000000 54.3425436643:0.000000 54.3429236744:0.000000 54.3433036885:0.000000 54.3448237848:0.099239 54.3463312371:0.000000 54.3467112871:0.000000 54.3470913411:0.000000 55.7668409699:0.000000 55.7672360173:0.000000 55.767631069:0.000000 55.7692113178:0.100512 55.7706660554:0.000000 55.7710611449:0.000000 55.7714562386:0.000000 69.840812971:0.000000 69.8413666391:0.000000 69.8419203138:0.000000 69.8446887858:0.141436 69.8469017737:0.000000 69.8474555142:0.000000 69.8480092613:0.000000 70.0544609359:0.000000 70.0550171465:0.000000 70.0555733637:0.000000 70.0561295876:0.000000 70.056685818:0.000000 70.0572420551:0.000000 70.0577982988:0.000000 70.0583545491:0.000000 70.0589108061:0.000000 70.0594735439:0.000000 70.0600298141:0.000000 70.0661492237:100.000000 70.0716064898:0.000000 70.0721629058:0.000000 70.0727193284:0.000000 70.0732757576:0.000000 81.2673987546:0.000000 81.2680937154:0.000000 81.2687886851:0.000000 81.2715686532:0.099737 81.2740383498:0.000000 81.2747333998:0.000000 81.2754284587:0.000000 116.046563256:0.000000 116.04774912:0.000000 116.048935002:0.000000 116.050120902:0.000000 116.051306821:0.000000 116.052492757:0.000000 116.053678712:0.000000 116.054864685:0.000000 116.056050676:0.000000 116.057280998:0.000000 116.058467026:0.000000 116.070328301:41.389911 116.083377803:0.000000 116.084564231:0.000000 116.085750677:0.000000 116.08693714:0.000000 136.360720074:0.000000 136.36223057:0.000000 136.363741091:0.000000
EMBL-MCF_specxxxxx_7,EMBL-MCF_spec24658,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,59.0125083923:0.125338 66.0334091187:1.831800 67.4686431885:0.097145 68.9942626953:0.191050 71.0486068726:1.244641 73.0749969482:0.171682 75.7445220947:0.105140 79.9856109619:0.099816 86.0232925415:1.007817 112.039100647:0.579737 113.08996582:0.109222 113.09765625:0.105680 114.054718018:100.000000 114.932899475:0.766543 115.038848877:0.558991 115.050613403:0.209440 115.058029175:3.018420 115.075042725:4.733047 120.061218262:0.105983
EMBL-MCF_specxxxxx_7,EMBL-MCF_spec388914,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,30,66.0333938599:6.892720 68.8465042114:7.550322 68.8498916626:4.864569 81.1460876465:3.182049 86.0231628418:4.644855 88.643661499:3.540911 92.7295227051:3.612092 114.054725647:100.000000
EMBL-MCF_spec128577_1,EMBL-MCF_spec128577,5-AMINOPENTANOATE,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",M+H,Thermo Q-Exactive Plus,35,53.0394134521:0.336045 55.0550384521:29.021750 56.0502815247:24.395675 56.0583381653:0.267870 57.0342636108:0.199670 57.0536155701:0.193899 58.0658874512:4.383706 59.0485649109:0.260159 59.049911499:5.515515 59.0737228394:4.143178 60.0986366272:0.135816 60.794708252:0.141934 61.6865310669:0.154682 61.8474884033:0.129239 62.8678627014:0.149864 62.9213218689:0.150349 72.0814437866:2.096637 73.0654373169:0.194310 74.0104064941:0.214079 79.4624252319:0.144533 82.0656280518:3.353890 83.0496292114:11.003850 87.4668121338:0.254868 89.7706756592:0.122876 94.3081207275:0.126636 94.5493469238:0.148708 97.0340805054:0.129105 97.0924377441:0.138041 99.7085189819:0.130750 100.075973511:36.490759 101.025009155:0.166081 101.060012817:100.000000 101.093452454:0.148637 102.063247681:2.051315 102.506797791:0.120844 117.786651611:0.147949 118.012420654:0.598919 118.086349487:93.474862 118.122596741:0.355150 119.083076477:0.142500 119.089523315:1.507187 139.806594849:0.286979
EMBL-MCF_spec36931_1,EMBL-MCF_spec36931,5-OXO-D-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",M-H,Thermo Q-Exactive Plus,35,50.1261749268:0.060748 59.012348175:0.090858 70.9538421631:0.048401 71.7605133057:0.082058 71.7641372681:0.249342 82.0283584595:2.162048 83.0316848755:0.455801 83.0488433838:0.060057 84.0440139771:1.169636 85.047454834:0.118094 85.0644760132:0.102688 120.111183167:0.060054 128.03414917:100.000000 129.037643433:21.836117 129.053848267:0.533829 129.090896606:2.117297 129.432632446:0.060445 130.038345337:1.404183 130.086242676:0.250733
EMBL-MCF_spec38257_1,EMBL-MCF_spec38257,5-OXO-L-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",M-H,Thermo Q-Exactive Plus,35,51.0553016663:0.142479 65.5978164673:0.120717 69.7752685547:0.133113 70.9574737549:1.453913 75.447845459:0.142990 78.8702011108:0.124735 82.0283584595:1.592210 84.0440597534:0.744015 125.891151428:0.142896 128.03414917:100.000000 129.037521362:2.851831
SM827301_1,SM827301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Plus Orbitrap Thermo Scientific,35,53.0388:0.282352 65.0388:0.272609 77.0386:0.907062 92.0494:0.911754 93.0572:0.765587 94.0651:46.786887 95.0491:1.500206 105.0446:0.532749 120.0443:47.359159 122.0962:0.297760 138.0548:100.000000 166.0862:16.289199
SM827301_1,LU102301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),15,81.0699:0.674506 91.0542:0.318345 94.0413:0.313941 107.0491:0.333320 109.0648:100.000000 166.0864:0.602895
SM827301_1,LU102302,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),30,58.0288:0.129172 81.0698:0.749676 91.0542:0.231712 94.0413:0.311526 107.0492:0.266967 109.0648:100.000000 166.0863:0.655996
SM827301_1,LU102303,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),45,58.0288:0.550849 65.0386:0.248859 79.0543:0.588749 81.0699:3.893969 91.0542:1.886805 94.0414:1.511827 107.0492:1.734539 109.0649:100.000000 111.044:0.149895
SM827301_1,LU102304,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),60,53.0386:0.191444 55.0178:0.192629 58.0288:1.408711 65.0386:1.502336 66.0464:0.118121 67.0543:0.192505 79.0542:2.694306 81.0699:13.948902 91.0543:8.673783 94.0414:9.503573 107.0492:6.663754 108.0569:0.115252 109.0648:100.000000 111.044:1.029935
SM827301_1,LU102305,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),75,53.0023:0.143043 53.0386:0.895701 55.0178:0.889364 58.0288:3.911958 65.0386:8.268335 66.0463:0.863557 67.0542:0.360673 79.0542:9.705736 81.0699:30.558219 91.0542:28.146604 93.0335:0.219948 94.0413:35.540302 95.049:0.738728 106.0414:0.145854 107.0492:19.020940 108.0572:0.164108 109.0648:100.000000 111.044:3.263972
SM827301_1,LU102306,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),90,53.0021:0.652513 53.0386:2.650298 55.0178:1.791845 58.0287:8.247040 65.0385:29.348421 66.0464:3.725276 67.0541:0.363974 77.0386:0.172891 79.0542:22.980654 81.0699:39.585520 91.0542:58.116096 93.0334:0.720080 94.0413:100.000000 95.0491:2.257803 107.0491:34.518124 108.0568:0.280476 109.0648:75.519789 111.044:7.138537
EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107285,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+H,Thermo Q-Exactive Plus,35,52.0572242737:0.028822 57.2626113892:0.028542 58.0658798218:4.094391 59.07371521:5.343366 67.8219833374:0.028450 70.5534286499:0.029149 72.5048141479:0.033885 72.9337844849:0.083220 89.1365203857:0.030664 95.8635025024:0.028826 100.700485229:0.035938 102.055107117:0.037154 116.426246643:0.034854 118.042564392:0.126690 118.086349487:100.000000 118.127998352:0.150194 118.132217407:0.036517 119.083389282:0.048888 119.089485168:0.447345
EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107314,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+Na,Thermo Q-Exactive Plus,35,52.6068687439:0.061225 53.0006103516:0.079595 53.0361404419:0.163591 53.0372772217:0.087949 54.0551681519:0.067213 58.0659675598:0.275667 63.5065727234:0.069268 69.0225982666:0.065029 72.7075424194:0.067236 72.9859619141:0.203761 72.987739563:0.089247 74.0970687866:36.385476 75.100440979:0.101955 75.5580673218:0.064343 79.4131851196:0.068110 80.9952392578:0.091631 89.620803833:0.064548 96.0786819458:0.221870 96.1233062744:0.073200 97.0764007568:0.090314 107.073265076:0.076663 108.567695618:0.061878 114.089042664:3.717642 116.971992493:1.089444 116.995384216:0.082930 120.537857056:0.072764 125.094779968:0.081237 133.986465454:0.066700 137.648330688:0.080339 139.12272644:1.458726 139.987594604:0.149993 140.01184082:0.086473 140.068099976:100.000000 140.106842041:0.301782 140.118026733:2.180052 140.12651062:0.305201 141.070709229:0.573638
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004765,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,35,50.810675:0.011222 51.102235:0.013754 51.504114:0.009629 51.569186:0.012419 51.600475:0.014292 51.728477:0.011440 52.220556:0.012081 53.272344:0.010977 54.066842:0.009661 54.091877:0.008249 54.499441:0.018505 54.517976:0.016609 54.716594:0.021491 55.194619:0.011125 56.621533:0.010115 56.751955:0.009412 57.070738:0.031430 57.217559:0.007413 57.262001:0.012017 57.721824:0.012561 58.050347:0.012051 58.408808:0.010211 58.519288:0.010290 58.651438:0.011256 59.190279:0.012820 60.956776:0.008650 61.803798:0.012325 62.375727:0.018116 63.363289:0.011768 63.463596:0.008085 63.551908:0.010798 64.296392:0.008586 64.622445:0.013769 64.740152:0.008844 64.893759:0.013161 65.060278:0.011322 65.292215:0.009904 65.619372:0.008905 66.463772:0.013871 66.681034:0.013874 67.054972:0.018166 67.621832:0.012592 69.034390:0.008934 70.093177:0.010101 70.438843:0.007869 70.554215:0.008409 71.085967:0.021581 71.467825:0.011019 71.575046:0.011107 71.747131:0.023877 72.394790:0.009338 72.734625:0.016914 72.747323:0.010727 73.148080:0.010255 73.246012:0.014819 73.407163:0.009181 74.155503:0.011991 74.740611:0.007840 75.082906:0.008969 75.277454:0.008468 75.870786:0.010100 76.039300:0.015083 76.356016:0.009547 77.600326:0.009449 77.986188:0.007000 79.181036:0.011080 79.343555:0.011339 79.630847:0.008391 80.183955:0.010666 80.523088:0.012001 80.600066:0.013087 81.070506:0.020644 81.908616:0.014030 81.938528:0.009931 82.130340:0.010450 82.527056:0.010213 82.803453:0.013428 82.845607:0.011312 83.044332:0.012171 83.690495:0.015723 84.150304:0.010469 84.798886:0.008803 85.029064:0.093619 85.191167:0.008739 85.204562:0.014355 86.794044:0.010876 87.375600:0.016808 88.014519:0.009348 89.445695:0.011380 89.799306:0.014099 90.212012:0.015996 90.806522:0.013483 91.942554:0.013549 92.582365:0.008377 93.741187:0.010939 94.349966:0.012374 94.840739:0.009496 95.085657:0.010789 95.190811:0.012747 96.854597:0.009803 97.997118:0.014246 98.188401:0.013061 98.444308:0.012998 98.577270:0.011437 98.975910:0.013052 100.373894:0.011998 100.683430:0.007954 100.761486:0.011912 100.927359:0.016878 102.074321:0.012383 103.039137:0.009179 105.090832:0.018462 105.360935:0.015554 105.712443:0.015764 105.739816:0.008065 105.756221:0.013194 106.017915:0.011096 107.939363:0.013362 108.732857:0.013810 109.101379:0.018452 109.569579:0.014126 111.116744:0.009791 111.595166:0.023604 113.277852:0.018637 114.478328:0.010853 114.986527:0.010197 117.375931:0.008764 118.852069:0.012069 119.755268:0.012010 120.145335:0.011783 120.350674:0.015778 122.289043:0.018963 122.928239:0.013077 123.125559:0.014440 126.807219:0.009261 127.039457:0.015375 129.257258:0.008673 129.648461:0.010218 130.607920:0.012913 130.908233:0.012127 133.025273:0.011358 135.576543:0.008890 135.874609:0.016514 136.135019:0.014092 136.279274:0.008662 137.892441:0.014140 139.859005:0.016236 140.036920:0.009285 141.181086:0.013141 142.857363:0.012152 143.031722:0.036149 144.721126:0.012681 151.766504:0.015664 153.525438:0.010341 153.731192:0.013798 156.286402:0.016066 158.679915:0.010209 159.860258:0.012453 161.317186:0.007106 162.778025:0.017031 164.570491:0.010255 164.920864:0.009274 166.275717:0.015787 168.504123:0.009991 173.057559:1.488939 174.871096:0.010141 176.901335:0.009453 181.297463:0.012870 185.042253:9.842447 185.474603:0.010544 186.045554:0.523368 187.037096:0.099189 187.046941:0.013522 189.052500:0.566407 191.068007:5.490382 191.476312:0.009528 192.071443:0.315898 193.765375:0.008045 193.981171:0.011265 194.147508:0.010320 194.474274:0.013169 194.799229:0.009172 195.347832:0.012040 195.975324:0.008300 199.036764:0.821566 201.317046:0.011325 203.052757:22.941853 204.056264:1.340596 205.057124:0.022429 205.233506:0.012416 205.438961:0.008895 207.694602:0.009239 214.135249:0.472705 214.150572:0.581554 214.158911:0.243171 215.031129:0.019758 217.047313:56.494675 218.050615:5.568311 218.449517:0.013782 218.529464:0.009887 219.052344:0.156570 219.063139:0.093435 220.049475:0.007984 220.740085:0.011037 220.799164:0.013923 220.953104:0.009809 223.156045:0.011944 225.013449:0.123777 227.203378:0.013314 232.348619:0.010205 233.080647:0.046635 234.112744:0.413388 234.658118:0.014642 235.057893:22.854479 236.061316:2.382862 237.571888:0.010753 238.330728:0.010897 240.701745:0.013345 242.007687:0.019268 242.497606:0.016002 243.087284:0.008549 243.945742:0.013583 245.063054:0.012681 245.080975:0.140819 255.049413:0.009075 256.741454:0.010007 257.081439:0.018079 258.998106:0.206549 265.748188:0.018355 269.006942:0.013354 275.091699:0.310220 276.094781:0.017640 277.008305:0.268739 277.611472:0.008115 278.009464:0.016901 283.540112:0.016565 295.838265:0.011907 298.542600:0.012213 299.091222:0.113712 300.094474:0.014663 300.368224:0.017708 304.114962:0.014694 306.282000:0.010950 308.556386:0.014432 309.278320:0.093804 313.188439:0.012366 315.667072:0.014305 321.999339:0.011945 327.554119:0.016574 329.104618:0.015376 329.811748:0.014251 338.852137:0.012681 349.089776:0.245628 351.817325:0.010589 353.120916:2.561615 354.124038:0.237311 354.793959:0.013099 354.933816:0.015475 368.674514:0.009543 379.099903:5.865561 380.103220:1.020410 380.614850:0.009496 381.111166:0.040709 384.289358:0.008632 385.446281:0.015544 393.180604:0.012903 395.095259:0.336929 395.214587:0.267849 395.276860:0.238701 395.329966:0.009458 395.718993:0.012720 396.098551:0.107313 396.215032:0.017813 396.279180:0.051409 396.420459:0.013508 396.456124:0.615285 397.110362:100.000000 397.328348:0.082588 397.460478:0.067228 398.114069:17.245999 399.115520:2.169378 399.237427:0.018381 399.308489:0.091705 407.706666:0.014675 412.213008:0.012903 420.492328:0.008902 423.736611:0.008678
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004766,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,45,50.291872:0.286642 50.314117:0.201290 50.398136:0.249564 50.492357:0.369435 53.170254:0.259153 53.370368:0.245939 53.650726:0.240439 53.698492:0.194736 54.079081:0.176968 54.891412:0.247836 55.169971:0.146144 55.175040:0.207370 55.535200:0.163422 55.871474:0.150468 55.948180:0.208020 56.786975:0.250736 56.789153:0.165745 56.840689:0.233261 56.999692:0.205207 57.023154:0.386090 57.901649:0.306412 59.372319:0.210937 59.482729:0.179738 59.512083:0.292642 60.098428:0.207790 60.224650:0.158187 62.592018:0.241034 63.182763:0.279826 63.968524:0.174817 63.978153:0.242757 65.578897:0.167431 65.862951:0.164734 66.172271:0.206285 66.497148:0.181390 67.417859:0.261016 67.451161:0.250370 68.164352:0.351772 68.695640:0.151692 68.769737:0.332967 69.467014:0.249851 69.472206:0.340743 69.600484:0.232716 69.625522:0.177480 72.286846:0.161405 74.189700:0.211735 74.655021:0.161203 76.644148:0.150363 76.866975:0.260727 76.933510:0.179055 78.165076:0.162678 78.326284:0.169020 79.046650:0.200234 79.634423:0.223137 80.594274:0.272387 80.805078:0.376070 81.212191:0.231139 81.612674:0.216578 82.294102:0.367751 82.787770:0.168332 83.410795:0.219953 84.273941:0.182591 84.341194:0.359709 84.491710:0.238774 85.903089:0.223054 87.044577:0.160708 88.135462:0.284434 88.457742:0.172124 89.071624:0.267222 89.139787:0.161803 89.800416:0.168891 90.385784:0.280926 92.167875:0.182210 93.227458:0.238081 94.778876:0.266937 94.961390:0.356821 95.821838:0.199585 96.513432:0.243565 97.365680:0.193648 98.512326:0.312426 99.319700:0.255776 99.868236:0.215864 101.892797:0.245441 103.047571:0.304010 103.629651:0.189124 107.666334:0.313207 108.385318:0.222987 111.317474:0.313506 114.340229:0.267391 124.156046:0.205840 125.145700:0.403305 129.986981:0.181408 134.647245:0.171597 136.118929:0.263443 136.910011:0.256345 137.254715:0.367531 139.238708:0.265295 139.601901:0.195750 140.482629:0.268871 141.822717:0.240219 145.884523:0.265776 146.194853:0.260012 147.475082:0.273864 149.847691:0.360324 153.053456:0.177009 154.377748:0.256716 160.400893:0.240087 163.433400:0.423656 164.489209:0.277363 164.919767:0.283087 165.450968:0.250227 166.966478:0.224161 169.547393:0.182828 172.255917:0.181271 172.378790:0.255947 173.111548:0.187819 174.004230:0.185994 174.405138:0.210461 175.108515:0.201604 175.392403:0.148499 185.042298:7.317323 187.933658:0.393195 187.999293:0.379400 188.510879:0.250342 188.567583:0.366181 191.068069:4.237766 194.581806:0.215519 199.569560:0.236290 203.052806:24.753241 211.561225:0.389750 213.336333:0.282184 213.586606:0.310044 214.129123:2.672888 214.140771:15.309772 214.152448:7.675977 217.047233:100.000000 218.050476:7.336331 220.546949:0.216157 221.642591:0.343324 227.530992:0.369664 228.407640:0.305072 235.057673:27.939273 240.703285:0.180326 247.030462:0.282121 250.137146:0.173584 252.027688:0.186223 254.994436:0.274720 255.388424:0.185409 256.745875:0.193152 258.998635:0.266829 266.079894:0.388279 267.654632:0.258125 277.315010:0.242886 284.256858:0.259531 285.270722:0.296414 285.379510:0.244385 285.794373:0.289093 286.236298:0.489816 302.569689:0.339617 306.336266:0.171525 307.815762:0.229954 314.349391:0.231322 322.852405:0.178844 337.789918:0.245006 345.687126:0.213045 348.261010:0.372142 351.235962:0.176416 353.311110:0.386310 353.901220:0.232376 354.005342:0.237542 354.245943:0.200864 355.737087:0.225153 360.498677:0.377551 361.602204:0.224303 363.035884:0.179501 367.552376:0.346432 376.102570:0.221369 379.100082:0.435652 381.009394:0.437594 392.316067:0.396484 396.457769:1.023933 397.110811:22.421118 398.114179:0.579765 404.037589:0.200769 410.381374:0.181189 413.533290:0.192424
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004767,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,65,50.077123:11.739013 50.739286:7.700284 50.875940:11.843003 51.088842:8.206889 52.382958:11.894099 53.135909:8.466632 53.386498:10.647062 53.542022:9.451332 54.399715:5.694740 54.869749:10.199048 55.055028:16.687354 55.349491:9.515127 55.471935:10.556077 55.519985:6.905906 55.823550:6.855604 57.031343:6.934465 57.033482:8.454007 57.160868:9.304306 57.440152:9.430346 57.452366:8.955852 57.999266:6.231617 58.267700:9.415246 58.646560:8.455486 58.745745:10.927879 59.361780:6.184569 59.751983:8.290914 59.817793:12.250856 60.253236:7.395868 60.258128:9.664340 60.472106:10.284882 60.517404:9.933435 60.519174:10.178908 60.806090:7.549789 60.987380:10.605467 61.881489:14.952185 62.084782:5.977544 62.153867:6.771435 62.330724:8.639680 62.665290:8.881693 63.137181:8.046755 63.481532:10.853617 64.102193:8.451505 64.137291:13.336507 64.560683:9.189229 64.872646:8.171569 65.176177:8.371698 65.180675:9.504529 65.363297:13.282645 65.410963:7.720390 65.647367:9.900097 65.745409:13.128358 66.057422:10.339161 66.207812:16.446935 66.214543:12.645515 66.984020:9.155342 67.146195:14.584399 67.553918:10.572850 67.606431:8.003985 67.895509:6.952498 68.951596:15.118580 69.034002:10.155396 69.768178:8.817668 69.801196:7.525686 70.804343:9.115211 70.806850:7.034606 71.111925:15.536160 72.020948:7.001022 72.825644:9.654823 73.029369:6.529843 74.888325:6.474018 74.933777:10.320279 74.989341:5.891847 75.101044:8.026874 75.387327:13.869311 75.883068:11.797791 75.923973:9.020309 76.953807:13.150080 77.299656:12.470903 77.908134:10.453582 78.074349:8.314687 78.884348:10.399231 79.345431:9.546509 80.438518:8.823068 81.084763:10.599689 81.108573:11.115757 81.179295:7.022586 81.181327:12.939309 81.348416:13.871713 82.220476:6.344572 82.360313:10.153822 82.604557:9.293573 82.696395:5.793922 82.722742:9.032455 82.931957:6.932416 83.128925:7.083101 83.278436:10.388987 83.910490:5.892679 84.424713:7.013939 84.581389:9.395238 85.426314:8.151734 90.886528:13.168281 91.937379:10.048593 92.083720:7.649172 92.314337:11.140691 93.588636:8.231492 93.779709:14.402729 94.735388:11.800587 95.075268:10.143123 95.548796:24.632732 95.919515:11.030388 96.253780:9.655509 96.472653:6.175625 96.518482:11.089504 98.976084:39.974166 100.008134:10.957421 104.492333:6.515993 105.533089:8.134044 106.957604:8.234424 107.456064:14.331576 107.827742:6.992564 108.808078:6.956832 108.871459:14.138412 109.665285:10.580005 110.097308:7.160820 110.261339:6.828943 111.379388:9.605315 111.823085:7.346890 112.587437:14.078870 112.980127:9.448403 113.756928:6.996164 113.776993:14.452535 114.301569:9.474584 115.309952:15.367166 116.603807:9.123549 116.772479:5.807480 118.080707:7.354925 118.255399:6.690636 120.939608:6.862196 123.857761:11.702419 124.825414:11.518107 126.250816:10.678415 127.320116:7.038840 128.589025:8.859551 128.722328:11.112696 128.743328:11.561416 131.223441:10.493044 133.069251:7.750665 133.951934:11.821853 135.311457:8.741656 136.503459:6.006305 137.810130:11.225856 137.891485:13.426054 138.195136:7.764073 138.969588:6.366368 139.175008:6.811476 140.475481:8.804766 141.421536:5.919175 141.659284:7.615612 142.145195:14.537603 144.861097:9.215348 146.720395:9.198667 147.268843:10.764132 147.623900:8.723956 147.891391:7.924883 148.019767:11.555371 149.477405:8.043001 151.715483:14.358210 152.716779:10.425497 153.893940:8.966743 154.832213:13.045119 155.337707:13.375059 155.989739:8.550172 163.675984:10.710801 164.514517:11.521897 164.613493:11.992067 165.086934:14.686391 165.754167:8.935088 168.546477:13.736387 168.615245:8.270692 169.047084:6.474974 169.279834:6.608751 169.408196:8.893119 171.581717:12.261893 175.234333:9.840897 177.823370:10.198081 178.584547:10.173401 178.878130:10.399806 180.768540:11.993213 184.665938:9.046935 185.058855:17.115027 186.674718:7.995379 189.447647:9.053547 201.314155:15.977087 203.520422:12.928873 207.181202:8.987695 217.953897:7.842611 218.640972:6.569061 218.954262:17.051380 219.036902:15.424352 219.275224:6.389159 220.170021:81.141396 220.177812:100.000000 220.191711:72.495210 220.226506:7.201397 221.619628:9.991751 223.224653:11.448137 236.415790:12.120169 246.191274:11.340667 246.809922:7.666341 247.412719:9.638622 253.911207:7.256608 256.115703:7.067352 260.444697:11.739721 265.171347:7.485656 265.627950:11.507197 268.220257:6.502345 271.990845:9.002668 274.123270:6.673062 278.352152:12.077158 282.329124:9.453128 285.568525:9.619689 288.563726:6.729509 291.451054:10.490340 293.413520:8.154911 294.678777:14.678355 295.086587:9.322052 301.896983:8.320727 307.853593:8.760624 311.195445:9.493529 324.998877:7.971823 350.184931:9.054240 352.390618:11.437192 365.502971:8.024946 365.582250:16.554574 367.027823:7.605153 386.885255:10.120403 388.238613:10.721067 399.286137:12.723979 404.153453:9.079737 404.574468:10.855682 406.229457:15.648012 413.700192:7.232840 418.604421:11.329896 420.327904:11.771134
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004768,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,35,50.348437:0.012559 50.565674:0.012258 50.655566:0.019067 50.899435:0.005046 50.916374:0.012518 51.087534:0.016635 51.194505:0.011723 51.399228:0.004636 51.452796:0.005764 51.478273:0.011573 51.773815:0.012930 51.828544:0.011839 51.850718:0.010508 51.863785:0.011849 52.280336:0.016995 52.471864:0.011753 52.626528:0.018192 53.088866:0.008876 53.931394:0.012598 54.182363:0.011769 54.222033:0.012905 54.278646:0.012201 54.497212:0.005746 54.653926:0.013415 55.055047:0.192452 55.965256:0.010995 56.170393:0.012965 56.424848:0.013317 56.668828:0.012080 56.688419:0.028385 56.965651:0.008907 57.034345:0.016094 57.070688:2.661053 57.145023:0.014071 57.312955:0.011884 57.716649:0.019774 57.836153:0.013111 58.065951:0.005435 58.633978:0.013778 59.049920:0.038257 59.061162:0.151348 59.152096:0.012876 59.795085:0.019209 59.991035:1.072372 60.045188:3.495661 60.237825:0.013965 60.550482:0.012429 60.694087:0.019056 60.734254:0.015887 61.229263:0.019177 62.060906:0.017862 62.875731:0.012536 62.982504:0.097228 63.400924:0.015922 63.895798:0.016468 64.009181:0.012854 64.250710:0.012805 64.274793:0.011675 65.672534:0.017931 65.799567:0.020453 66.212088:0.024493 66.267457:0.020747 66.291782:0.014551 67.055004:0.478872 67.121272:0.014058 67.283382:0.020867 67.287826:0.025838 67.498555:0.005188 67.697323:0.022071 68.244770:0.009442 68.290539:0.016308 68.433156:0.013063 68.618408:0.020934 68.623952:0.014365 69.034238:0.141945 69.070622:0.504334 69.146669:0.020617 69.238657:0.015297 69.877545:0.009309 69.884789:0.012095 70.065940:0.056202 70.288324:0.012315 70.679438:0.021508 70.743279:0.012328 71.049791:0.087610 71.086230:0.364401 72.081500:0.468051 72.152851:0.017554 72.660196:0.013869 72.761324:0.014167 73.029028:0.025667 73.047547:0.286842 73.589814:0.012816 74.570673:0.025782 75.026368:0.010343 75.062186:0.012413 75.254250:0.012169 75.603152:0.011412 75.800955:0.011680 76.076377:0.050117 76.912626:0.015226 77.435867:0.019058 77.508166:0.017836 78.648629:0.022155 79.021885:0.654098 79.055035:0.009879 79.177560:0.016877 79.284789:0.016867 80.948514:0.112037 81.017588:0.068123 81.070524:0.897135 83.049749:0.887776 83.086145:0.646329 83.558266:0.014939 84.053097:0.131761 84.357586:0.020866 85.029010:0.449326 85.040239:0.372760 85.065425:0.094561 85.101767:0.151901 85.611826:0.015396 85.710311:0.018904 85.781005:0.021048 85.926234:0.020707 86.096988:0.008178 86.837515:0.024176 87.044592:0.211973 88.022199:0.949690 88.350620:0.014318 89.060292:0.544703 89.542325:0.005118 89.869477:0.021514 91.054859:0.316436 91.057909:1.177390 92.308930:0.004552 92.707053:0.018456 93.070306:0.048120 93.242583:0.012809 94.145780:0.016457 94.323093:0.015347 95.086054:1.138366 95.603405:0.014194 95.694918:0.014597 96.291627:0.027753 97.028932:0.025033 97.065166:0.005400 97.101660:0.534174 97.286199:0.013327 97.337267:0.015404 98.975832:0.610556 99.044806:0.007086 99.071884:0.021182 99.229423:0.013486 100.029193:0.012927 100.075951:0.030619 100.293397:0.014712 100.351691:0.012538 100.675709:0.014138 101.003552:0.190061 101.060183:0.009444 101.489310:0.014023 102.044037:0.012799 102.223310:0.014364 103.054768:0.006895 103.709376:0.015681 103.822307:0.013003 104.992747:0.294118 105.070203:0.006968 105.609924:0.015272 105.634874:0.021723 105.946341:0.004959 106.313658:0.013978 107.085919:0.235987 107.832303:0.017777 109.043952:0.006145 109.101633:0.645166 111.044355:0.062790 111.080909:0.005645 111.116996:0.051072 111.578542:0.013013 112.076132:0.008391 114.600239:0.012879 115.039496:0.008009 115.393336:0.024039 116.053183:9.971755 116.262350:0.014964 116.986256:0.391004 117.070358:0.007224 117.638201:0.011354 119.085846:16.464575 121.065062:0.254813 121.101391:0.053156 122.138666:0.017888 123.116858:0.150084 124.609371:0.016833 124.835518:0.015830 125.020621:0.016520 125.096340:0.025799 125.710813:0.014524 127.039273:0.021128 128.143493:0.550912 128.951292:0.016656 128.985973:0.005643 129.021649:0.012684 129.054710:0.022858 129.747645:0.014289 129.865417:0.022057 131.535482:0.015453 131.659675:0.025530 133.064861:0.122511 133.086019:0.125377 134.319669:0.019993 134.996748:0.254103 135.002775:0.101249 135.080593:0.248618 135.116859:0.008144 135.889492:0.013188 136.539333:0.010261 137.095939:0.013223 137.870832:0.005477 138.479348:0.013939 140.068260:0.017008 140.562139:0.013979 143.031395:0.016387 143.279790:0.013760 144.639517:0.005202 145.049803:0.015539 146.996620:0.008027 147.043532:0.007207 147.273568:0.013377 147.329732:0.012098 148.192133:0.012193 148.263018:0.014593 148.691341:0.016290 149.023691:0.014792 149.059900:0.042999 149.132236:0.005761 150.860241:0.016646 151.321091:0.010598 151.450415:0.029022 151.802645:0.014582 154.097804:0.006276 154.644698:0.012632 155.596028:0.013779 157.046629:0.013818 157.523035:0.014343 158.996631:0.057281 159.044188:0.008123 161.110518:0.013224 161.132382:0.013628 161.519793:0.012401 162.031277:0.032152 163.037452:0.018861 163.073690:0.019556 164.012658:0.013723 164.920648:0.515507 164.930321:0.013259 165.090546:0.014095 166.141125:0.015482 166.981234:0.015904 167.070082:0.039450 168.073779:0.054821 168.455357:0.019323 169.286043:0.016231 171.041886:0.057052 171.239232:0.023509 172.115491:4.632719 175.038765:0.006904 176.989400:0.005720 177.007104:0.079150 177.054763:0.044015 179.037593:0.006547 181.300779:0.013164 182.018210:0.013366 185.021399:0.600510 185.042161:15.613035 186.025784:0.018287 186.045794:0.804449 187.028235:0.009826 189.015779:0.550268 189.052366:8.496324 189.061833:0.027155 189.246629:0.013729 190.055793:0.457181 191.068922:0.005805 192.961665:0.008077 194.999749:0.020958 197.020974:0.053190 201.006340:0.005652 201.036620:0.028528 203.031590:1.381431 203.052678:15.045905 204.056236:0.761034 204.962314:0.039876 206.932316:0.019927 207.022623:0.006492 207.032914:0.363194 207.062884:6.446206 208.066362:0.344129 208.076469:0.031493 208.895651:0.014867 210.184951:0.006917 210.972412:0.006626 213.954571:0.177594 213.966095:0.912848 213.979613:0.492823 213.982580:0.522342 213.990262:0.146494 214.022832:0.021103 214.433703:0.013047 215.031564:3.112584 215.177548:0.015218 216.034982:0.059356 216.300760:0.013412 219.017923:0.162404 219.174960:0.030031 221.064981:0.015226 221.078574:0.756611 221.803757:0.017583 223.027578:0.059296 225.043741:0.478517 226.046788:0.006692 226.974276:0.005988 229.973126:1.561030 229.986199:0.019610 231.033223:0.023868 232.034512:0.020639 233.013132:0.074997 233.042100:18.339893 233.079527:0.027634 234.045493:1.735391 234.861222:0.021685 235.058005:1.347648 235.682730:0.022236 236.065464:0.382978 237.028210:0.235981 237.912961:0.017324 237.987605:0.014106 243.054772:0.018346 243.988940:0.005812 248.232401:0.013353 248.791222:0.015169 249.043748:0.363080 249.073825:0.394676 250.081240:33.577741 251.022933:0.476694 251.052905:12.558108 251.089008:50.181358 251.178627:0.020739 252.056098:1.191438 252.092441:5.457046 253.094206:0.088545 256.964387:0.157382 258.016163:0.019056 263.089335:0.057581 263.861141:0.014294 265.961541:0.027736 266.142544:0.008218 266.655896:0.015314 267.054672:0.036532 267.906228:0.015605 267.963288:0.013268 268.091621:0.236577 269.033393:1.728880 269.099783:0.966284 270.036861:0.050370 270.287012:0.014593 274.975075:1.371157 275.024085:0.006775 276.909939:0.008187 276.970443:0.440620 277.911264:0.066088 279.405207:0.020346 282.913044:0.022049 284.153291:0.578303 285.155437:0.016296 286.035876:0.133496 287.043816:1.916953 288.047179:0.042499 288.990159:0.034945 290.075698:0.020492 290.494505:0.020323 290.948016:0.009792 291.983692:0.038699 292.985542:0.836724 293.033921:0.109743 294.980952:0.276778 296.294708:0.261581 298.169181:0.071888 301.140624:0.125502 302.120135:0.005928 302.163946:0.308361 302.854408:0.013238 304.113839:0.017080 309.946255:0.007728 311.043641:1.464536 311.294334:0.392171 311.443451:0.023739 312.046861:0.051983 312.330030:0.015705 317.615248:0.016554 318.722233:0.007138 318.920249:0.039800 319.922081:0.120148 319.995589:0.016651 320.130376:0.027250 321.094697:0.725072 323.113513:0.012616 324.971010:0.016993 329.054419:0.289281 329.115403:0.014839 329.242755:0.383914 330.247214:0.016279 331.215434:0.009816 333.096986:0.024654 336.839240:0.014079 339.395984:0.017668 341.768674:0.012517 343.478944:0.022523 344.976582:1.105857 351.105164:0.231356 351.251342:0.033249 352.112673:0.021886 352.394275:0.086607 353.120891:0.142442 353.842594:0.007657 355.136401:0.374672 357.151982:4.597678 359.951258:0.015161 366.409490:0.829683 369.115815:0.514720 373.930147:0.015976 376.318849:0.384074 377.084456:1.336213 378.086948:0.059102 378.409481:0.508472 381.113048:0.016953 381.260318:0.015061 382.123315:2.051372 383.130984:2.659541 384.134897:0.180000 384.744179:0.029169 392.491400:0.011868 394.298833:0.062841 395.094739:5.038258 396.098870:0.758330 396.420076:2.733374 398.118394:0.162639 407.950414:0.021575 411.198349:0.241045 411.235170:0.014515 411.270690:0.036699 411.307919:0.137385 411.342172:0.012665 411.477261:0.029731 412.163379:0.025067 412.198109:0.103414 412.319727:0.149389 412.393086:0.051051 412.493147:0.025942 413.106086:43.273441 413.141956:100.000000 413.323091:6.890562 414.109343:7.594266 414.145307:18.244238 414.212050:0.015078 414.298359:0.017949 414.327439:1.345911 414.373605:0.023682 414.408543:0.105610 415.042536:0.757729 415.111636:0.894991 415.154033:3.752037 415.302778:0.823853 424.537728:0.014239 427.917273:0.013229 432.739161:0.015720 436.058817:0.010870
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004769,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,45,50.175086:0.183738 50.179197:0.138681 50.338304:0.207805 50.741486:0.182159 50.856945:0.197604 51.590322:0.148305 51.955949:0.141583 52.255210:0.154201 52.292519:0.167745 52.418800:0.209041 52.433571:0.195324 52.607216:0.153546 52.812276:0.170074 53.050448:0.172000 53.168602:0.156067 53.254889:0.162626 53.321197:0.126374 53.700950:0.154562 54.237002:0.190429 54.482092:0.177885 54.747559:0.188714 55.055038:3.325926 55.538550:0.164081 55.820755:0.186839 55.842235:0.054948 56.268401:0.148774 56.514887:0.160379 56.905926:0.227459 56.965633:0.861283 57.001099:0.275862 57.034284:0.237951 57.070688:21.846710 57.904805:0.139257 57.932427:0.113737 58.124983:0.120089 58.294882:0.134759 58.394752:0.162962 58.769771:0.231837 59.049909:0.062647 59.061278:0.100917 59.306137:0.246915 59.501034:0.164344 59.521207:0.068204 59.991043:10.566054 60.045165:14.759123 60.299070:0.235764 61.011509:0.065035 61.034776:0.183985 61.293620:0.169133 62.245267:0.161858 62.755710:0.192383 62.851023:0.184810 62.982623:0.321640 63.671268:0.160194 63.716277:0.115853 63.745269:0.061497 63.782947:0.235464 63.992215:0.127948 64.063681:0.185178 64.804276:0.054427 65.230621:0.214290 65.304891:0.170050 65.872905:0.178017 67.054978:3.374524 67.125877:0.150019 68.352992:0.189555 68.705117:0.199692 69.034292:0.442941 69.070673:3.436958 69.613249:0.159152 69.638535:0.224027 69.789169:0.195513 70.065825:0.453854 71.049846:0.339811 71.068638:0.164940 71.086249:1.554828 71.711496:0.253204 71.829652:0.180867 72.081497:1.329110 72.574578:0.180906 72.638608:0.136986 72.969371:0.200889 73.047469:1.451809 73.245261:0.157423 73.422049:0.158750 73.800401:0.219890 74.000702:0.160796 75.315633:0.197122 75.397608:0.140277 76.076369:0.088461 77.305851:0.174030 77.449558:0.160536 77.612865:0.059519 78.802366:0.172519 78.907520:0.171577 78.955159:0.167547 78.994711:0.234066 79.021913:1.350566 79.054923:0.476493 79.580654:0.138859 79.624062:0.155953 80.948525:0.246765 81.017602:0.243971 81.034154:0.172805 81.070517:5.252274 81.096463:0.169907 82.244470:0.174768 82.960714:0.154447 83.049766:2.689123 83.086150:1.521852 83.366448:0.152062 83.959193:0.124727 84.062546:0.111990 85.029062:1.349866 85.040411:0.083371 85.505116:0.166407 87.007538:0.171681 87.044727:0.443335 87.482233:0.132750 88.022188:11.013397 88.454908:0.156558 88.965995:0.185150 89.060336:1.413251 89.618881:0.201886 89.828694:0.117631 90.145772:0.199040 90.354871:0.186053 90.600207:0.056615 91.054884:3.585071 91.057963:5.626022 91.553607:0.122014 92.194847:0.062325 92.613020:0.161684 93.070389:0.575179 93.099202:0.220754 93.200552:0.234058 93.538674:0.198388 94.551897:0.160688 94.773440:0.280962 94.985363:0.133627 95.049747:0.093388 95.086069:5.729944 95.474244:0.216697 95.605089:0.155514 96.683812:0.155243 96.871291:0.210856 97.026248:0.145517 97.029063:0.327619 97.101716:0.521278 97.377056:0.122359 97.898143:0.182984 98.207686:0.114843 98.975838:7.298490 99.045058:0.154799 99.775632:0.131044 100.679866:0.134986 101.059868:0.260387 103.054673:0.076475 103.264209:0.216339 104.947065:0.177177 105.127943:0.127998 105.415654:0.061756 106.397302:0.219001 107.005776:0.244397 107.049501:0.086679 107.085895:1.481213 107.329707:0.166476 107.553818:0.271802 109.065184:0.150292 109.101430:1.108255 109.145929:0.116409 109.283833:0.203569 109.469312:0.222716 110.598071:0.182827 110.630130:0.152699 110.638567:0.137881 111.044322:0.069742 111.167043:0.237234 112.383306:0.129221 112.613189:0.187766 112.646642:0.112338 114.725842:0.155803 116.053212:44.192888 116.986202:3.099854 118.687848:0.151772 119.085852:66.712751 119.090588:0.102337 120.033088:0.124304 120.250867:0.287327 120.725832:0.224556 121.065139:0.741984 122.216462:0.268500 123.117615:0.182936 123.944709:0.240370 128.143427:1.005095 128.986359:0.228810 129.310983:0.208004 131.735720:0.165234 133.065063:0.147094 133.343197:0.165235 134.113714:0.236747 134.996610:0.741745 135.304707:0.234031 135.315262:0.246762 137.093853:0.254482 138.290634:0.132965 138.871309:0.125372 139.004113:0.229182 139.356785:0.203673 140.069662:0.136956 140.959418:0.213113 143.100941:0.180252 143.926579:0.195353 144.185890:0.194961 144.246175:0.172738 145.272329:0.208125 146.113396:0.178259 147.201575:0.208050 149.059976:0.076790 149.713837:0.204111 151.112317:0.229338 152.052344:0.251742 160.669591:0.137714 162.031083:0.178883 162.641467:0.204466 163.039640:0.251271 164.062201:0.187052 164.696491:0.202113 164.920891:1.452325 165.027920:0.156651 166.402278:0.161717 166.479502:0.254089 167.775718:0.166789 167.855358:0.139029 168.684793:0.179619 169.016972:0.087137 171.346612:0.162321 172.115381:6.703306 172.285392:0.232779 172.304537:0.244761 172.511569:0.189154 173.200624:0.133306 174.517897:0.168129 176.282580:0.153754 176.869967:0.273878 177.822839:0.229528 179.023076:0.083049 180.835069:0.181196 185.042193:15.127389 185.824375:0.160129 186.373784:0.165177 189.052259:100.000000 189.987052:0.173739 190.055718:6.596019 191.401939:0.210624 192.587426:0.151218 194.456623:0.172099 195.033346:0.112938 196.113902:0.165475 196.989758:0.264724 202.049128:0.234196 202.444974:0.180881 203.032022:0.250122 203.052588:18.512059 204.665251:0.126463 207.032911:1.532901 207.062844:10.602022 211.002756:0.253593 211.591307:0.176472 213.604543:0.243887 213.968580:11.870858 214.546562:0.233665 215.031393:2.396768 218.288723:0.195539 218.472263:0.199663 219.017959:0.145208 219.275079:0.136189 221.439379:0.164907 222.251257:0.236293 223.027993:0.245357 224.480967:0.265762 225.043415:1.244783 229.972724:1.225181 233.013200:0.085246 233.041937:29.779276 234.045260:1.071888 234.894534:0.166381 234.990406:0.234084 235.057816:11.954301 235.069991:0.143279 237.028376:0.726851 240.781133:0.183053 241.859196:0.206098 243.468273:0.213472 243.635596:0.212679 243.980676:0.180998 249.091018:0.259937 250.081151:93.640121 251.022544:0.713735 251.052798:13.947878 251.088662:34.551651 252.057851:0.262667 252.092473:0.344123 252.311143:0.191032 252.949275:0.085117 256.964587:0.189296 257.152028:0.247009 257.793467:0.236752 260.042360:0.244892 262.657527:0.247504 269.033151:7.051524 269.992979:0.177997 274.975117:3.110733 276.233132:0.181395 276.970884:0.344110 277.911138:0.563431 282.444325:0.067311 284.153536:1.863219 287.043710:9.547149 288.047781:0.096166 288.818942:0.061718 292.985531:1.268836 293.324991:0.261170 293.955496:0.214809 297.893215:0.154046 298.168588:0.288346 302.164655:0.516597 305.022338:0.210361 311.294339:0.484350 316.180292:0.077927 319.049192:0.067789 319.808851:0.144004 321.094357:2.719998 322.445246:0.195472 332.042200:0.189705 336.669472:0.236197 343.670675:0.189932 344.803583:0.271117 344.976580:3.874755 348.404375:0.232532 352.135184:0.253634 357.151950:5.372254 366.409399:2.564941 368.824009:0.159159 377.252554:0.283256 383.299784:0.227399 383.473793:0.140089 388.757239:0.166294 394.583375:0.237656 395.096069:0.082625 396.421256:0.267758 413.106462:8.024872 413.141904:22.436583 413.323373:2.421746 414.144763:1.963231 415.302534:0.424521 428.668762:0.201869 430.087806:0.249218
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004770,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,65,50.276741:0.255358 50.459141:0.356575 50.685041:0.368993 50.766106:0.220287 51.404994:0.471769 51.549760:0.434605 51.581975:0.283760 51.944100:0.377404 51.985307:0.281515 53.039417:0.196696 53.153152:0.338117 53.178466:0.280809 53.233309:0.118447 53.604153:0.368695 54.062205:0.314036 54.089115:0.243396 54.124538:0.113106 54.255906:0.381666 54.709797:0.114057 54.996336:0.285882 55.018544:0.142792 55.055079:15.903550 55.080078:0.260784 56.050314:1.272417 56.107864:0.339084 56.471537:0.311536 56.965606:29.519084 57.034263:0.134122 57.070700:44.680009 57.746775:0.456824 58.065900:0.564637 58.596710:0.294830 58.707626:0.244022 58.893873:0.438600 59.052419:0.291594 59.061151:0.232915 59.297310:0.486948 59.372904:0.447847 59.479128:0.498587 59.536033:0.312137 59.744575:0.461134 59.792599:0.325119 59.810965:0.307541 59.831890:0.377474 59.991057:34.145702 60.009979:0.348537 60.045214:19.489689 60.259583:0.132196 60.647208:0.425507 61.011397:0.219838 61.210456:0.433814 62.019226:0.169081 62.200892:0.262650 62.222387:0.343558 62.898626:0.337428 63.354894:0.327731 63.540836:0.331808 63.998403:0.153891 64.084594:0.228877 64.619547:0.308951 64.929723:0.447095 65.091502:0.296172 65.883145:0.383198 65.909939:0.324458 67.055039:13.340413 67.102473:0.300202 68.364578:0.405951 68.822696:0.304155 69.034320:3.834076 69.070644:5.117378 69.345580:0.246647 70.065922:1.995227 70.140247:0.448193 70.855210:0.462146 71.050047:0.284667 71.086329:0.876508 71.513481:0.292265 72.081407:0.438528 72.539221:0.219851 72.799267:0.411087 73.047539:1.395743 73.660057:0.315553 74.641182:0.442670 76.076441:0.157823 76.982946:0.344134 77.574027:0.307297 77.696235:0.295970 77.840745:0.115301 78.047265:0.119819 78.295414:0.334981 78.829322:0.326895 79.021928:1.268475 79.054942:7.322220 79.118317:0.275871 79.146697:0.347367 79.253397:0.293428 79.301526:0.228502 80.595769:0.412421 80.948597:0.301716 81.017711:0.164205 81.034179:0.136173 81.070551:10.337726 82.405841:0.278172 83.049712:3.128559 83.086070:0.181267 83.205169:0.339194 83.225340:0.259255 83.457116:0.252076 83.862485:0.350374 84.053089:0.524319 84.081494:0.534419 84.960373:0.397197 85.028970:1.585206 85.040355:0.969726 85.435148:0.331504 86.253400:0.371619 86.794679:0.278410 87.587483:0.323095 88.022188:34.868911 88.076461:0.141876 90.075281:0.115031 90.346459:0.237128 90.493817:0.434106 90.676243:0.235034 91.054812:35.305517 91.057915:7.934511 91.573893:0.392895 93.070473:3.106890 93.426496:0.467686 93.470844:0.345101 94.282037:0.427077 94.608023:0.236928 94.958697:0.448782 95.049698:1.932730 95.086052:5.269640 96.735767:0.338619 96.878035:0.456343 97.040156:0.185691 98.975884:17.664323 98.979290:0.161990 99.031207:0.337493 99.286705:0.418949 100.671787:0.508804 100.676660:0.449723 101.621860:0.105612 102.012850:0.108306 102.575169:0.337093 103.027306:0.320985 103.054696:1.326360 103.679854:0.310306 103.703883:0.303326 104.062650:0.459084 104.239352:0.106660 105.045501:0.127036 105.070329:1.315734 107.049735:0.498335 107.085981:3.834686 109.065251:0.169183 110.044711:0.122008 110.966538:0.303027 111.338481:0.370566 112.039978:0.279761 112.740441:0.400727 113.384646:0.437027 113.751130:0.310185 114.452125:0.335372 115.908700:0.466424 115.993202:0.236828 116.053175:30.727849 116.057484:0.200932 116.986227:14.474533 117.070176:3.511933 117.632200:0.304651 118.815353:0.274342 119.049038:0.363527 119.085851:100.000000 121.065261:0.930724 124.103289:0.118014 125.151956:0.383798 125.757826:0.460405 128.985804:0.191309 129.330463:0.116642 130.109730:0.324299 133.090561:0.386941 134.924463:0.110108 134.996598:3.822936 135.639995:0.283638 138.666513:0.382313 138.907603:0.437033 139.958600:0.405770 142.455688:0.485917 144.587223:0.262181 146.007200:0.223530 146.931419:0.329025 146.996644:0.473221 147.974428:0.432032 148.352327:0.458772 149.010887:0.129092 149.721902:0.438587 151.006638:0.391513 153.007059:0.149685 153.812985:0.395654 155.281877:0.336087 156.571755:0.137121 156.825811:0.398671 158.771318:0.324473 158.939786:0.362168 159.433942:0.135909 161.345801:0.487204 162.991193:0.126685 163.135404:0.320237 164.183511:0.392976 164.690158:0.424252 167.071212:0.119514 168.145148:0.140822 168.855411:0.428176 168.863550:0.368322 169.017212:0.643131 169.256195:0.273221 169.290901:0.507894 170.885416:0.289557 171.375814:0.422638 172.740291:0.338089 175.036203:0.440694 176.406247:0.426842 179.520942:0.391107 179.806659:0.415399 181.000588:0.492177 182.458332:0.350897 183.643183:0.282169 183.878528:0.436233 185.651599:0.511884 186.969417:0.323153 187.027922:0.249803 189.022190:0.149189 189.052400:45.346141 190.055702:0.506076 192.895559:0.470542 194.829910:0.496816 195.032620:1.484533 195.418457:0.327841 197.011521:0.138441 198.754601:0.362625 200.687228:0.292219 202.491967:0.394495 205.017303:0.131164 206.615397:0.123851 206.636102:0.347895 207.033346:1.915223 214.096997:0.242508 214.338714:0.369374 220.153339:1.871714 220.165261:3.131854 220.177701:2.896187 220.931408:0.346184 221.748675:0.341517 222.674827:0.272620 223.027797:1.238634 224.306693:0.597786 225.043582:0.683790 228.162873:0.410163 228.555831:0.353091 230.465034:0.269052 230.803764:0.120857 231.301548:0.440286 231.434123:0.463520 233.186431:0.436834 234.899404:0.258559 235.057824:0.897366 235.900021:0.198647 236.531987:0.335838 239.604297:0.444043 240.841785:0.112790 246.137496:0.123134 247.990561:0.507728 248.642557:0.122545 248.813610:0.386273 251.022927:0.518986 252.950138:0.290585 253.458076:0.443658 254.197571:0.303057 261.927991:0.290871 262.106333:0.316075 265.950936:0.381593 269.033009:1.112565 270.523516:0.265610 272.622472:0.355931 272.896050:0.569295 273.046806:0.133809 274.162227:0.355227 281.322415:0.280197 284.154118:0.204496 284.508672:0.381424 287.043896:1.082642 287.799393:0.348043 293.530290:0.470968 305.280605:0.512617 308.536614:0.119616 313.272753:0.391601 315.944157:0.376624 318.947674:0.254832 327.116737:0.122126 338.306936:0.468363 344.976790:3.271520 349.623226:0.431983 349.895736:0.119697 363.375491:0.505470 366.593597:0.120073 374.008340:0.347449 385.656050:0.423012 394.415562:0.258360 396.221743:0.249522 399.070113:0.536691 412.793880:0.444657 413.750482:0.462484 418.314628:0.260407 435.195625:0.322189 436.034471:0.324944 436.163586:0.524263
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004771,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,35,50.022209:0.005153 50.390025:0.010307 51.006741:0.013698 52.197640:0.010686 52.297595:0.004035 52.651726:0.004315 52.984580:0.015359 52.987535:0.015873 53.242933:0.010814 53.260429:0.012894 53.325777:0.012956 53.348595:0.013010 54.191731:0.005818 55.055112:0.005485 55.487759:0.014505 56.139130:0.005261 56.439405:0.012082 56.811358:0.011564 57.034385:0.014994 57.070690:0.463927 57.100670:0.040052 57.156238:0.004828 57.841677:0.012589 57.862567:0.008491 57.876659:0.014407 57.891099:0.012496 58.065907:0.012038 58.688781:0.005946 58.866487:0.010954 59.061084:0.006487 59.068856:0.013484 59.396251:0.008169 59.464126:0.004540 59.707275:0.014405 60.806277:0.006179 60.819730:0.014340 61.017844:0.013236 61.029205:0.055009 61.155295:0.008487 61.323526:0.007363 61.731487:0.014441 62.019336:0.013577 62.330766:0.004183 62.641562:0.007336 62.690349:0.011418 62.932240:0.004602 62.971066:0.004316 62.982512:0.080665 63.144877:0.011702 63.173385:0.013134 63.230225:0.014170 64.325735:0.005301 64.399789:0.009411 64.501459:0.007327 65.676528:0.004234 66.634179:0.004328 67.054987:0.032647 67.509593:0.010058 69.034244:0.158405 69.070641:0.224909 69.889092:0.007359 70.628716:0.011499 71.013706:0.005294 71.086283:0.226640 71.712029:0.004966 72.488236:0.006307 73.029298:0.006807 73.232867:0.004743 74.289528:0.011878 75.224897:0.004550 75.707833:0.007600 76.076134:0.004841 77.039717:0.033737 77.266788:0.009794 77.697808:0.011902 79.021901:0.034725 79.051137:0.005624 79.054867:0.713759 79.105167:0.015264 79.393745:0.014258 79.559120:0.004594 79.894938:0.014059 80.520341:0.007710 81.002917:0.011329 81.019149:0.123724 81.034179:0.128777 81.070544:0.916652 81.361312:0.013299 81.422477:0.012963 83.049629:0.030306 83.086266:0.169007 83.369455:0.009682 85.029036:1.581629 85.101745:0.017375 86.032329:0.014320 87.044649:0.052664 87.502447:0.005813 87.888259:0.012376 87.923319:0.013542 88.162706:0.011786 89.060328:0.480898 89.881272:0.005623 89.894430:0.012469 90.091742:0.012533 90.508023:0.011096 90.929248:0.012109 91.039532:0.028228 91.054879:0.230298 91.186587:0.006166 91.932448:0.011446 91.967066:0.012963 92.671904:0.004147 93.070416:0.696042 94.026934:0.020037 95.049656:0.025687 95.086040:0.264138 95.302553:0.011196 97.028939:0.311546 97.101603:0.025954 97.480306:0.004333 99.008192:0.023320 99.044643:0.038440 99.677297:0.004746 100.076163:0.046884 101.003588:0.005118 101.375941:0.006166 103.054702:0.081185 103.840991:0.012194 104.347552:0.013421 104.575412:0.015942 104.617912:0.010272 104.760099:0.009181 104.992752:0.441894 105.070313:1.334295 105.676259:0.013891 107.049577:0.207551 107.085880:0.061876 108.108343:0.005781 108.562901:0.004036 108.749092:0.008136 109.028757:0.025250 109.065163:0.005979 109.101588:0.074567 110.046413:0.011891 110.622824:0.008127 111.044782:0.009736 113.059978:0.007224 113.648459:0.014278 114.470357:0.007509 114.913696:0.011781 116.053178:0.074754 116.266733:0.005067 118.087060:0.005312 119.049587:0.046558 119.086337:0.012383 119.628098:0.011054 119.630794:0.013337 120.080995:0.018224 120.416156:0.015319 121.065075:6.497133 121.101528:0.034857 121.260321:0.012999 122.068377:0.479605 122.146376:0.014239 122.668699:0.013777 123.080731:0.047920 123.117035:0.057729 124.158236:0.006061 126.052802:0.661652 126.090872:0.015049 127.039140:0.386497 127.221981:0.006349 129.803212:0.009627 131.049285:0.442781 133.064933:0.614258 133.085819:0.036589 134.580832:0.014038 135.002999:0.082329 135.080473:0.013284 135.117189:0.032848 135.856656:0.007659 137.059614:0.030863 139.075465:0.056869 141.088706:0.004234 143.299501:0.004368 143.553800:0.010542 144.336768:0.015761 144.638533:0.016609 145.049688:0.349804 145.249803:0.015527 146.253646:0.011477 147.044183:0.304861 147.080511:0.016280 148.453191:0.005809 149.023521:0.658300 149.059866:41.997116 150.063158:3.666445 150.250174:0.015184 151.064540:0.004050 151.075559:0.321983 152.989526:0.005193 154.000899:0.012096 154.223053:0.009427 154.947078:0.027095 156.138694:0.015627 156.374250:0.010048 159.044188:2.398061 160.047487:0.123842 160.060572:0.008295 161.059977:0.025974 163.039019:0.005330 163.274157:0.012072 164.920635:0.461101 164.927699:0.008901 164.937275:0.009980 165.054910:0.025238 166.572615:0.015434 166.775268:0.012043 166.916615:0.008224 167.070402:10.407814 167.503450:0.013489 168.073754:0.928916 169.302398:0.004636 172.112391:0.064212 172.143465:0.015383 172.161398:0.007636 172.657370:0.015122 173.131364:0.014122 173.219037:0.006092 174.127752:0.020098 174.515983:0.015981 175.039141:0.758157 176.042575:0.284895 177.054703:22.853309 178.058011:2.346279 179.022363:0.062843 179.061261:0.049309 179.070189:0.569945 180.485662:0.004532 180.894626:0.018401 181.085901:0.040992 181.979498:0.006989 185.099048:0.004432 187.160457:0.012329 187.234548:0.007991 192.564552:0.013458 193.049621:0.470678 194.052948:0.106602 194.924833:0.063218 195.065291:15.646755 196.068635:1.596555 197.081035:0.185211 197.508832:0.016087 204.138076:0.016404 207.098226:0.009205 211.289000:0.005812 212.935366:0.050387 213.075752:0.118430 214.167382:0.216331 214.178642:0.499870 214.187593:0.450921 214.201742:0.067560 214.409656:0.015043 215.091403:0.006763 216.291565:0.014722 219.174746:0.054779 221.171853:0.016303 221.810817:0.014035 221.839079:0.005869 222.899375:0.019856 223.960858:0.006438 227.232766:0.007194 229.895601:0.005117 231.360395:0.004681 240.909208:0.157194 241.153223:0.006476 245.151004:0.018434 246.556854:0.016505 247.092673:0.148676 247.906428:0.044129 248.170592:0.016670 250.178029:0.061182 254.928021:0.186113 256.815458:0.019165 261.074696:0.007663 262.177955:0.552425 266.292422:0.007502 266.575776:0.006438 268.263440:0.291721 270.809448:0.005168 270.938585:0.006288 271.190432:0.006521 272.938338:0.021743 274.176126:0.011762 274.514761:0.006832 274.969869:0.023288 276.193171:0.008758 281.172450:0.020439 286.739103:0.005796 286.894321:0.004785 288.921683:0.019261 290.245394:0.378206 290.881028:0.013767 291.248513:0.006163 292.980872:0.005102 294.990446:0.089010 304.092205:0.011872 305.391328:0.005802 309.005283:0.069956 309.621016:0.010105 310.234937:0.013091 311.044600:0.023038 312.472622:0.006681 312.839280:0.005778 313.973191:0.008224 314.843323:0.008572 315.100292:0.094005 316.901668:0.011747 317.841036:0.106163 318.828882:0.018953 319.836588:1.231555 325.228089:0.018017 327.825290:0.006630 328.832272:0.005098 329.991262:0.007262 331.153401:0.004945 334.843966:0.170654 335.303649:0.818968 335.850605:0.087183 336.839096:1.591119 336.921924:0.005387 337.847030:1.000408 340.918806:0.005749 342.338997:0.008899 345.275614:0.015735 345.420648:0.005223 348.700297:0.014694 349.183433:0.334921 350.947085:0.094555 352.216672:0.005856 354.849519:0.427489 355.011394:0.180822 357.009230:0.027999 358.844115:0.510832 359.217607:0.009194 360.838803:4.023093 361.147138:0.015979 361.841053:0.408061 367.477508:0.005584 369.424854:0.006004 369.836486:0.523268 373.322946:0.017952 374.183577:0.025866 375.180468:0.523084 376.853715:0.058384 378.849350:1.812134 379.851774:0.062083 387.847534:0.176413 390.181427:0.093877 390.226684:0.007245 390.254780:1.081757 390.297857:0.690148 390.336412:0.007223 391.097822:0.007860 391.157842:0.666660 391.193726:2.480531 391.230678:0.233501 391.250842:0.293548 391.300266:0.252835 391.331746:0.152827 392.165943:0.007656 392.195361:0.738046 392.240773:0.108483 392.282992:0.054635 392.311276:0.875601 392.333132:1.127720 392.867022:0.014099 393.115288:0.755684 393.209321:100.000000 393.334690:0.056044 394.117161:0.013418 394.213073:11.163157 394.255401:0.005441 394.304780:0.022087 394.328876:1.041726 407.631410:0.013020
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004772,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,45,50.219187:0.035615 50.403890:0.053475 50.405575:0.050403 50.864766:0.052422 51.353177:0.019236 51.967824:0.040676 52.238972:0.031358 52.660526:0.019986 53.281696:0.072546 53.304135:0.048937 53.307033:0.039956 53.495506:0.042696 54.221948:0.067713 54.355964:0.064455 55.018602:0.075631 55.055032:0.136113 55.139853:0.067291 55.501454:0.101193 57.034298:0.151200 57.070673:1.115161 57.072138:0.028230 57.103128:0.048932 57.409716:0.019854 58.302592:0.077607 58.939505:0.024230 59.464078:0.054385 59.993205:0.076867 60.048520:0.049012 60.244311:0.056869 60.318842:0.061918 60.875071:0.026319 60.981260:0.056665 61.029108:0.058400 61.699373:0.027472 62.019388:0.032783 62.106383:0.067115 62.312551:0.027556 62.982555:0.156381 63.469862:0.040314 63.855475:0.037596 63.862641:0.027372 64.637973:0.047013 64.769096:0.078826 65.135506:0.067607 65.667132:0.024375 66.215372:0.021608 67.054883:0.185828 67.408705:0.025102 67.556513:0.038090 67.972921:0.069961 68.244230:0.025529 68.367924:0.069060 68.954125:0.035206 69.017145:0.040260 69.034262:0.663177 69.070591:1.123556 69.510457:0.026079 69.729143:0.069596 70.033671:0.029271 70.059531:0.024139 70.247607:0.057089 70.831222:0.052335 70.856249:0.075323 71.013632:0.078293 71.086154:0.186476 71.211726:0.064909 71.552987:0.064184 71.722601:0.052455 72.739687:0.045486 72.868811:0.026126 74.736711:0.030851 76.790178:0.023801 78.110214:0.023834 78.183344:0.039147 79.021841:0.106560 79.054892:2.413609 79.388932:0.073536 79.653878:0.075091 80.694217:0.070324 81.019190:0.024026 81.034128:0.364056 81.070556:6.048061 82.073743:0.026693 83.049606:0.023341 83.086193:0.066340 84.421276:0.077317 85.029006:5.270828 85.065395:0.028743 86.853000:0.034834 87.044705:0.094113 89.060418:0.137261 89.412354:0.048108 89.433293:0.029195 89.562452:0.057974 89.802149:0.040385 90.194894:0.026139 90.406444:0.073222 91.039613:0.092034 91.054801:2.167844 91.142539:0.068858 91.338419:0.049196 91.421590:0.032442 91.881936:0.067306 91.977600:0.053607 92.057946:0.068198 92.426162:0.028192 92.653535:0.053297 92.742999:0.048323 93.070450:6.887258 93.281360:0.024288 93.992478:0.029191 95.049705:0.240616 95.086029:0.514656 96.415321:0.042215 96.839114:0.021037 97.028872:0.801920 97.101830:0.090245 97.917935:0.021362 98.671834:0.019865 99.008112:0.082223 99.655526:0.042980 103.054635:1.903927 103.801290:0.020430 103.996295:0.032347 104.343977:0.031571 104.992694:1.239272 105.070382:5.388988 105.073861:0.099530 105.622115:0.024459 105.773499:0.061244 107.049529:0.900833 107.085972:0.159275 108.837515:0.058178 109.065188:0.388001 109.377173:0.026586 110.220297:0.074244 111.091534:0.025271 112.335126:0.026280 113.059977:0.030040 113.197604:0.029809 117.069938:0.040675 117.487307:0.053994 118.666011:0.034027 118.847573:0.066208 118.886169:0.062115 119.049381:0.798458 120.228101:0.024655 120.695142:0.025260 121.065053:52.304084 121.101305:0.151194 122.068360:3.676657 123.080670:0.169854 124.360504:0.061384 124.806147:0.058673 125.756368:0.067075 126.008125:0.027180 126.052568:0.102959 126.195202:0.047269 126.957574:0.030121 127.039212:0.385628 129.012840:0.052388 131.049285:2.563770 132.053064:0.066754 133.064878:0.762054 133.101218:0.031542 137.059428:0.107084 138.768673:0.058174 139.945171:0.022702 140.467429:0.055297 141.394535:0.028068 142.287099:0.058439 142.768166:0.027707 146.406164:0.031457 147.044142:1.050294 148.047359:0.033641 148.176540:0.023232 148.470448:0.078416 149.023394:1.071130 149.059855:100.000000 149.190900:0.029824 150.027231:0.074179 150.063119:9.146777 151.075345:0.166731 152.837221:0.059050 154.333670:0.038879 154.946843:0.027731 157.116503:0.027037 158.632181:0.055419 158.903514:0.024950 159.044139:5.371843 159.629366:0.053529 160.047504:0.091307 160.060252:0.119664 160.445842:0.024868 160.900043:0.058747 161.862200:0.078590 162.045677:0.058737 162.912981:0.022410 163.015852:0.048741 163.951652:0.052117 164.920637:0.804990 166.202922:0.056568 167.013625:0.040948 167.070400:12.302871 168.073638:0.222099 169.368147:0.031102 171.198861:0.053210 171.835498:0.030389 172.111857:0.430027 172.956563:0.029301 173.488753:0.023435 175.015117:0.056671 175.038983:1.191575 176.042110:0.068575 176.428652:0.065192 177.054687:32.046655 178.057985:2.932924 178.195407:0.059130 179.022367:0.090386 179.070211:0.499846 179.248153:0.061305 180.201027:0.075712 183.873449:0.077742 183.964138:0.062472 187.099920:0.071928 193.050677:0.054776 194.267577:0.089211 194.924859:0.434943 195.065315:8.558975 196.068729:0.593563 198.372920:0.071230 203.042643:0.075808 203.634232:0.034727 204.385076:0.031747 207.515010:0.087799 208.770623:0.069123 212.935518:0.174199 214.160356:0.081664 214.165495:0.185104 214.177934:2.338405 214.183632:2.004241 214.940938:0.035942 215.908610:0.090720 216.665941:0.023043 216.793307:0.026610 219.174257:0.036064 219.446441:0.025780 219.512828:0.082543 221.113284:0.027855 221.239530:0.021210 221.401929:0.070327 222.669026:0.035468 222.898513:0.668243 226.410526:0.068115 230.185273:0.050677 230.700597:0.055090 235.581929:0.031249 237.034647:0.030698 240.909276:2.837717 242.483943:0.092441 246.970789:0.042064 250.142477:0.029862 250.513464:0.025500 251.098352:0.034037 252.037987:0.028384 255.454480:0.085278 256.170320:0.058847 257.651588:0.047722 257.825266:0.055062 258.807348:0.027336 260.432902:0.056541 262.178154:0.059748 268.263439:0.540243 269.733806:0.072630 273.351503:0.040682 274.970836:0.027613 278.200437:0.033677 279.074557:0.032834 279.126455:0.024167 279.553382:0.019703 282.309501:0.035016 283.047229:0.062729 288.920733:0.028012 295.920735:0.049880 297.099582:0.074419 304.639964:0.028000 306.932174:0.023567 308.376348:0.084509 309.357506:0.066748 310.850678:0.037587 311.829315:0.033074 312.839009:0.563754 317.840549:0.298019 319.836366:5.109330 320.839019:0.105981 327.825052:0.538164 328.632150:0.036383 328.834217:0.027641 332.400357:0.027939 336.839181:2.318803 337.846846:4.067584 338.844417:0.041476 341.093844:0.024409 344.827663:0.089026 349.183304:0.464497 354.849602:0.128565 360.838794:1.717092 362.298502:0.068820 363.198960:0.031834 364.387730:0.082832 367.842311:0.043720 369.836640:2.286766 375.179949:0.300596 375.586431:0.059739 378.049034:0.031251 378.848916:0.381947 387.847316:0.650265 390.254052:0.454104 391.193947:0.787586 391.229102:0.229624 392.194977:0.094372 392.331189:0.425838 393.209234:97.049725 394.213169:10.997233 401.634864:0.087330 404.450796:0.049664 406.595973:0.031649 407.957759:0.022566
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004773,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,65,50.015966:0.082126 50.123059:0.031558 50.134166:0.080586 50.615038:0.085438 51.222691:0.042459 51.411971:0.042638 52.292326:0.080213 52.466225:0.033750 53.039450:3.443839 53.318916:0.111091 53.594838:0.034620 53.680541:0.087208 54.163787:0.042511 55.015012:0.076829 55.018689:2.739466 55.055061:1.623286 56.050355:0.057196 56.450597:0.038184 56.769158:0.087666 56.965578:0.499194 57.034320:0.215740 57.070708:2.077643 57.822880:0.043535 57.890777:0.102156 58.066036:0.292423 58.680137:0.037686 59.186162:0.040456 60.210697:0.082626 60.352594:0.065668 60.833961:0.112892 61.011492:0.185654 61.029197:0.575164 61.420693:0.042440 61.522817:0.091704 61.575661:0.039053 61.637171:0.047610 62.019405:0.040241 62.060928:0.123322 62.208289:0.045824 62.887008:0.072977 62.982425:0.058877 62.989620:0.073699 63.248322:0.072984 63.303196:0.026360 63.705885:0.038366 63.856826:0.031923 64.185771:0.068837 65.425721:0.050233 66.727154:0.082489 67.055021:1.265388 67.133989:0.034391 67.261288:0.073477 68.125099:0.058479 68.250951:0.059789 68.523337:0.038880 68.587340:0.027239 68.693210:0.064564 68.804395:0.080214 69.034274:2.507805 69.070670:1.092955 69.438427:0.088492 70.065719:0.079058 70.274010:0.113878 70.777575:0.051582 71.013530:1.185648 71.049750:0.098955 71.086288:0.084789 71.115556:0.096697 71.452016:0.026702 72.087945:0.104304 72.327517:0.027962 72.535635:0.047931 72.592069:0.050749 72.667125:0.025942 72.739279:0.034885 73.029126:0.145923 73.900244:0.089198 74.086836:0.074097 74.157037:0.029069 74.407339:0.082704 74.601451:0.041165 74.611380:0.052818 74.937692:0.048957 75.139822:0.048198 75.481243:0.102337 76.570640:0.085983 77.039352:0.266250 78.047932:0.039214 78.899346:0.078826 79.022004:0.035870 79.054902:8.092643 80.671531:0.031106 81.034147:3.763689 81.070520:12.997345 81.167899:0.040900 81.424478:0.036521 82.037761:0.096420 82.073987:0.077989 82.509402:0.032126 82.541264:0.060198 83.049554:0.065434 83.579641:0.036697 84.111659:0.084437 84.122547:0.057384 84.241187:0.048509 85.029041:7.332499 85.508622:0.086397 85.658271:0.039010 86.255973:0.066718 87.201803:0.041098 88.532321:0.032037 89.795359:0.099994 90.824329:0.057795 90.963976:0.084398 91.054788:23.177184 92.058150:1.187781 93.070435:29.110100 93.090628:0.115912 93.779095:0.095388 94.073813:1.131137 95.049707:11.378308 95.086150:1.222347 97.028891:1.098560 97.041017:0.073611 97.467940:0.032662 97.895219:0.063778 98.299783:0.067868 98.706553:0.098954 98.779155:0.030834 98.975753:0.147279 100.462481:0.074425 101.489918:0.041007 102.055969:0.068771 102.639334:0.093219 103.029291:0.085701 103.054713:14.486120 104.058056:0.264283 104.871612:0.044572 105.034181:0.046002 105.045194:3.688655 105.070380:8.326169 107.049680:1.863392 107.086218:0.056994 107.248806:0.060478 107.419915:0.031231 107.577171:0.044635 107.762717:0.044758 108.282934:0.064892 108.913658:0.040430 109.028599:0.131442 109.065220:0.518014 109.101082:0.037395 109.367725:0.107060 109.849140:0.043027 109.975232:0.029625 111.998616:0.097490 112.344458:0.083435 114.190178:0.099763 115.054459:0.040397 115.725417:0.038780 115.774204:0.059260 116.030943:0.044225 116.986314:0.101738 117.070265:0.142387 117.973501:0.132836 118.722868:0.083799 118.969767:0.059938 119.049473:2.364206 119.086155:0.117884 119.625205:0.113344 120.081126:0.116759 121.065088:100.000000 122.068426:7.696787 123.939437:0.040113 125.682974:0.058880 128.198223:0.045346 129.447734:0.048467 131.049315:6.514526 131.067732:0.093407 131.238742:0.037909 131.339558:0.103872 132.053087:0.039315 132.065945:0.174990 133.064916:0.450021 133.753356:0.054593 134.612685:0.096151 134.977407:0.106969 134.996675:0.041124 135.645982:0.057259 136.630037:0.072192 136.781196:0.095696 137.011903:0.029006 137.620727:0.027973 139.249865:0.087475 139.298460:0.038905 139.955824:0.093028 140.637211:0.039252 140.840131:0.030832 141.069651:0.030485 141.447864:0.111444 146.484872:0.124421 146.972572:0.094435 147.044176:0.459062 147.631037:0.091241 149.023478:0.927058 149.059881:33.593618 149.070752:0.100538 149.231103:0.048179 149.878403:0.098922 150.063258:1.949135 152.765589:0.040910 159.044239:3.407310 161.344689:0.110882 165.708340:0.038684 167.070487:2.506261 167.093637:0.059309 170.082023:0.113943 170.480892:0.040593 172.112343:0.240787 172.957640:0.031207 173.947594:0.072235 175.039272:0.221057 175.219339:0.042056 176.913872:0.040878 177.054785:4.926803 178.288973:0.086189 178.965674:0.058475 180.167230:0.032326 180.888425:3.598804 185.787687:0.028675 190.086567:0.049868 192.941482:0.080855 194.924964:0.329882 196.422217:0.049668 197.618572:0.048796 198.853624:0.035448 198.898808:0.298069 199.404865:0.106888 200.144299:0.077834 208.711798:0.042211 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316.510208:0.063149 319.836402:0.427346 322.111625:0.033217 326.552412:0.040409 326.817779:0.106489 327.826072:3.226240 337.238014:0.059026 337.847490:0.147922 342.832743:0.033617 344.829244:2.218408 353.940983:0.108527 369.659855:0.038338 369.770306:0.111222 369.798332:0.112146 389.800720:0.045523 394.973353:0.056918 395.493142:0.034045 403.089818:0.099243 403.992186:0.113447 405.331982:0.113076 413.067931:0.118194
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004774,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,35,50.360543:0.016865 50.738460:0.034515 50.894883:0.033103 51.322744:0.019267 51.599349:0.018114 51.948229:0.048034 52.107455:0.046126 52.577162:0.033169 52.651167:0.042898 52.777036:0.031235 52.908451:0.030339 53.024381:0.020842 53.362419:0.020426 53.854245:0.020364 54.016798:0.016382 54.889443:0.032730 54.900786:0.038017 54.951069:0.020767 55.018679:1.073133 55.055063:1.376877 56.050293:12.137010 56.723655:0.037672 57.034351:0.256572 57.070691:10.955550 57.098459:0.018619 57.341823:0.023183 57.382886:0.020262 57.476582:0.049426 57.891941:0.032556 58.064332:0.129990 58.065936:13.261218 58.074029:0.128383 58.230720:0.043166 58.520230:0.018183 58.931206:0.020969 59.049936:1.858428 59.061200:0.058895 59.069427:0.063032 59.437478:0.043173 60.038022:0.018223 60.045186:3.173592 60.185573:0.020536 60.261620:0.036131 61.011473:0.110973 61.029124:0.044922 61.992622:0.016720 62.019244:0.408970 62.060862:0.066525 62.511385:0.020334 62.982499:0.655973 63.168480:0.031658 63.739422:0.016933 63.849739:0.044742 64.315506:0.018191 64.907583:0.022473 65.852354:0.015201 65.864061:0.031851 66.545563:0.018765 66.654920:0.019158 67.055003:1.093171 68.050261:0.781129 68.606213:0.015778 69.034219:0.371543 69.070614:3.558499 69.393926:0.016132 69.621669:0.034718 69.696577:0.018981 70.065858:0.628403 71.013442:0.036626 71.049883:0.596858 71.086241:6.478513 71.290842:0.037838 71.717035:0.035610 72.045051:0.097747 72.081495:0.142779 72.089495:0.056370 72.485107:0.022919 73.029145:0.188365 73.047553:0.619461 73.065411:0.035287 73.141420:0.019937 73.351807:0.015560 73.459762:0.019461 74.060744:19.165767 74.097168:0.036414 74.232583:0.041554 75.044500:0.094608 75.064104:0.198753 75.341297:0.044413 75.630091:0.017780 76.335236:0.020274 76.695941:0.032588 76.808413:0.018324 77.073188:0.031717 77.442789:0.031768 77.696646:0.021421 79.021890:0.425987 79.054877:1.357594 79.807845:0.043266 80.058181:0.022892 80.299367:0.020528 80.829279:0.032455 80.948481:0.106990 81.019150:0.238745 81.034249:0.199857 81.070524:4.187160 82.008731:0.019842 82.073999:0.044802 82.551283:0.016440 83.011092:0.023972 83.049781:0.619354 83.086153:4.868933 83.276414:0.016166 84.045065:0.020118 84.089753:0.054697 84.689216:0.036224 85.029039:1.456739 85.031668:0.042594 85.040279:1.533596 85.065419:0.638276 85.101827:4.243489 85.732669:0.016385 86.060648:3.768279 86.097020:9.596302 87.044634:1.814379 87.100315:0.141636 88.076316:10.184541 88.997934:0.262954 89.060315:6.743136 89.079806:0.108902 90.063453:0.038713 90.481879:0.021212 90.725917:0.021419 90.923837:0.017048 91.054849:2.419134 91.057942:5.009629 91.136718:0.019434 91.177010:0.049594 91.936890:0.018527 92.057664:0.495055 92.061115:0.232223 92.669874:0.021676 92.790707:0.040944 93.054769:0.710476 93.067288:0.058412 93.070432:4.650613 93.358211:0.016316 94.026830:0.076378 94.074004:0.036695 95.049775:0.400666 95.086043:8.447304 95.633185:0.030913 96.089588:0.078514 96.922620:0.030581 97.028940:0.097267 97.065300:1.850464 97.101660:2.040826 98.105010:0.025608 99.044588:0.276255 99.080943:0.253066 100.076188:0.547841 100.112475:0.551059 100.675874:0.020067 100.680471:0.038353 101.003751:0.145290 101.060090:0.044819 102.091871:0.347643 103.054724:0.458164 104.071025:1.967540 104.992719:0.883219 105.033668:0.022827 105.066487:0.034482 105.070316:2.828730 106.086680:1.543805 107.049556:0.565272 107.070583:0.215682 107.085990:5.914588 107.090055:0.051569 107.495363:0.034468 107.966895:0.025913 109.029083:0.019136 109.065162:0.190779 109.101573:5.419226 111.044126:0.062105 111.080776:0.690957 111.117274:0.381350 111.352331:0.016449 112.076220:0.072537 112.120917:0.035000 113.060043:2.854480 113.886922:0.039814 114.055384:0.046356 114.063241:0.021655 114.243933:0.018528 114.333731:0.042210 115.075941:0.019907 116.053141:0.073479 116.070918:0.378757 116.695427:0.021583 116.992173:0.036017 117.070125:0.266011 117.142129:0.023330 118.086561:10.946847 119.049417:0.046030 119.085806:1.980128 119.089939:0.228956 119.491145:0.044540 120.550672:0.050530 121.065072:19.358725 121.101438:4.668802 122.068385:1.085403 122.081436:23.219148 123.080285:0.053706 123.084897:0.503862 123.117099:1.375104 124.096148:0.056335 124.399979:0.035601 125.096345:1.297402 127.039128:0.165517 127.961436:0.051936 129.018462:0.047456 129.311274:0.023695 129.996774:0.043970 131.049247:0.702323 131.070633:0.104804 132.101932:0.349700 132.987490:0.023275 133.064956:2.726824 133.086115:1.405275 133.101492:0.135961 133.163935:0.017495 133.475520:0.035087 134.978897:0.174096 134.997456:0.038151 135.002978:1.358478 135.080717:0.341644 135.116920:19.040951 136.061856:0.037845 136.120493:0.301329 137.059850:2.258746 137.096212:0.170963 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167.143483:0.191560 168.073793:1.187766 169.023831:0.055492 169.051976:0.038596 170.657775:0.022413 171.062738:0.084338 173.079360:0.024556 175.038953:0.242983 175.938850:0.036744 177.007642:0.036371 177.054702:26.663843 178.058086:2.673005 179.033918:0.289000 179.070187:0.109166 179.955352:0.019881 180.138286:0.020726 180.894476:1.435773 180.961688:0.080669 181.086515:0.027297 185.021850:0.042610 185.042304:0.037399 189.054637:0.066747 189.070942:0.051344 190.571732:0.032187 191.179533:1.173924 191.954145:0.049195 192.054615:0.224855 193.084435:0.026488 193.143662:0.022053 194.081351:0.060747 195.065334:8.505890 195.074877:0.017668 196.068728:0.692796 196.516571:0.021201 197.042915:0.053952 197.071515:0.023175 197.154588:0.032974 200.875392:0.040884 201.775106:0.018756 202.180170:0.325920 203.033578:0.167698 203.053035:0.049957 203.069645:0.041776 203.179183:0.019597 203.992149:0.038606 204.962022:0.044415 206.968603:0.020177 207.098498:0.018942 208.131622:0.026600 209.115610:0.071301 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270.207332:0.040248 270.270093:0.644356 272.943696:0.038696 273.094548:0.179396 274.914564:0.132111 275.091230:0.062258 275.109990:0.045464 282.279226:0.213853 282.315562:0.245899 282.415990:0.017750 283.263131:2.297683 284.266491:8.114899 285.010295:0.047876 285.269498:1.111963 286.010563:0.066095 286.999457:0.312598 288.006961:0.057373 294.315724:0.850984 294.459064:0.018146 298.011034:0.057439 298.109774:0.147374 298.920174:0.017237 300.142324:0.025205 300.967947:0.066156 302.157839:0.037041 311.146582:0.805696 312.149845:0.128679 312.325943:2.379018 313.201181:0.162314 313.328714:0.158675 315.099223:0.021429 316.018849:0.059277 316.120221:0.176696 319.136008:0.393813 324.060185:0.050078 324.992767:0.050105 325.831960:0.021793 326.341585:76.058406 327.344878:16.719829 328.348324:1.641948 330.336452:0.221456 330.986531:0.055353 331.215485:0.104745 336.838954:0.032607 338.341288:0.987739 339.346061:0.078535 341.154886:0.018304 343.133198:0.156095 343.170992:0.043492 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375.337525:8.646939 375.366104:24.468225 376.136023:0.053295 376.167896:0.243551 376.203231:0.333194 376.256164:1.144959 376.286653:0.210532 376.318795:24.530675 376.366108:2.299865 376.394138:0.326382 377.084997:0.123123 377.141457:5.560030 377.178165:10.525998 377.213857:1.017208 377.231592:0.870152 377.265101:0.148451 377.320824:1.356380 384.268395:0.021957 385.484577:0.027582 394.299380:0.062053 399.947748:0.034012
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004775,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,45,50.501417:0.049480 50.650735:0.050883 50.811925:0.040784 50.820301:0.088619 51.221043:0.050060 51.241313:0.038631 51.390987:0.055490 51.447564:0.051699 52.493944:0.107092 52.506245:0.123687 52.952509:0.048683 53.003095:0.111346 53.039426:0.302122 53.404714:0.073313 53.492649:0.050379 53.561958:0.050746 54.815486:0.111744 55.018706:3.573474 55.055080:5.513933 55.306020:0.052636 55.395931:0.037598 55.595501:0.039637 55.932901:0.041278 56.050301:31.503634 56.289186:0.042776 56.965647:0.181437 57.034399:0.569813 57.070698:30.056309 57.084422:0.092156 57.573535:0.112520 57.904765:0.042647 57.964396:0.112256 58.065941:26.647890 58.074024:0.312519 58.346609:0.052967 58.856027:0.041331 59.049987:2.792120 59.061259:0.054627 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83.049815:1.092556 83.086177:7.052678 84.081477:0.310805 84.307182:0.122433 85.029101:2.194926 85.040291:1.093780 85.065500:0.418557 85.101833:8.989398 86.060675:5.056088 86.097011:14.107311 86.105140:0.125189 87.044683:1.861536 87.234949:0.042238 87.451133:0.132242 87.546793:0.047978 88.021863:0.047544 88.076302:85.856593 88.998036:0.120555 89.060310:7.415199 89.079682:3.328316 89.498123:0.090363 90.219273:0.049352 91.054813:9.915426 91.057981:8.213561 92.057653:0.588861 92.061096:0.113716 92.739049:0.044960 92.958048:0.093430 93.054869:0.539193 93.070420:16.494914 93.432404:0.136885 93.682816:0.112868 93.959690:0.053968 94.073995:0.062590 94.127891:0.151580 94.410345:0.056032 95.049704:1.631437 95.054515:0.088554 95.086056:14.714066 95.137924:0.048835 95.730063:0.081553 96.089349:0.075698 97.028894:0.145527 97.065347:2.589467 97.101727:1.485394 98.190457:0.082925 99.044513:0.169440 99.080877:0.181608 100.048554:0.039306 100.076210:0.580735 100.112552:0.556042 100.499781:0.089707 101.257153:0.066094 102.091993:0.417692 103.054714:2.518063 104.071097:1.845546 104.186212:0.087286 104.992696:0.984832 105.033663:0.111150 105.070351:7.009733 106.086715:0.598586 106.290813:0.116079 106.353190:0.052661 106.777829:0.070664 106.791634:0.094446 107.049622:1.492020 107.085973:12.160680 107.715365:0.055218 108.081190:0.150048 108.673607:0.042168 109.065113:0.507802 109.101593:7.956273 109.324343:0.105249 110.104951:0.102069 110.814758:0.053859 111.080865:1.007756 112.075840:0.064971 112.355147:0.042075 112.656843:0.078706 112.728126:0.095361 113.060060:1.612462 114.025684:0.058688 114.835636:0.107780 116.070943:0.072727 116.378500:0.045739 116.440481:0.056843 116.955060:0.045642 116.986185:0.045989 117.070155:0.548891 117.662297:0.099289 118.086578:22.234538 118.090876:0.188708 119.049576:0.613822 119.085802:4.095815 119.090008:0.412957 119.684481:0.152840 120.353958:0.128118 121.065082:63.851123 121.101490:5.612972 121.157906:0.073043 122.035314:0.043013 122.068532:4.502877 122.081454:14.393213 122.165220:0.060640 122.784287:0.133780 123.111613:0.069579 123.117173:1.219866 123.485928:0.059614 125.059812:0.144424 125.096348:1.571675 126.929461:0.120055 127.038928:0.088327 128.029838:0.111964 130.134755:0.046726 131.043687:0.073779 131.049357:2.647019 133.065028:3.781946 133.101487:0.315997 134.979065:0.521355 134.997173:0.213288 135.003083:1.002120 135.044205:0.269139 135.081092:0.288164 135.116919:18.455089 136.120610:0.104998 136.991008:0.104816 137.059950:2.719934 137.096021:0.114157 137.610948:0.103823 138.300535:0.106715 138.875738:0.054478 138.971680:0.052695 139.013211:0.139449 139.111658:0.180884 140.142827:0.108528 142.159151:0.666328 144.101222:0.050589 144.451101:0.097992 146.117664:1.862957 146.303094:0.092617 147.044311:0.311544 147.411758:0.142430 148.784762:0.099245 149.059873:67.808951 149.132774:0.945383 149.981827:0.139175 150.014238:0.097391 150.063275:5.573102 150.608022:0.059087 151.039069:0.331306 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210.065122:0.147191 211.094565:0.286944 214.367344:5.157299 214.376124:1.842919 217.012989:0.059024 217.104696:0.202962 217.998103:0.096619 219.174339:0.705006 228.012710:0.064496 236.939034:0.235259 245.099758:3.561064 249.288625:0.128494 250.957194:0.042603 254.948718:0.052068 255.231700:18.037140 256.235257:2.537585 257.175313:0.047044 269.268518:0.115051 270.269875:0.178564 272.943931:0.251731 274.914491:0.135402 275.878207:0.043781 278.826861:0.047325 282.315287:0.076042 283.263106:1.291325 284.266632:7.161309 285.269980:0.102091 287.007312:0.247233 290.955796:0.099077 294.315582:0.356374 294.496837:0.148717 297.187829:0.132892 298.753044:0.063801 304.363790:0.166275 304.904523:0.097260 306.749519:0.150975 308.053752:0.166427 312.325976:1.222534 312.836953:0.056518 313.200391:0.058826 313.593644:0.081867 322.823815:0.099414 325.229052:0.058350 326.198112:0.056549 326.238672:0.074387 326.341566:100.000000 327.344845:23.059913 328.348309:1.732786 331.215384:0.046997 335.298102:0.045692 338.340440:0.109724 343.994369:0.052658 347.630298:0.110784 353.842602:0.273332 356.332735:0.230984 356.352589:5.832427 357.356003:0.777053 358.272700:0.111329 358.310487:9.475579 358.344010:0.247558 359.152025:0.058194 359.313478:1.271657 360.758421:0.170028 373.147126:3.700048 373.219829:2.953435 373.247140:3.039373 373.391048:0.098009 374.151342:1.145450 374.223954:0.297868 374.303782:2.022328 374.339606:1.682672 374.362430:7.320279 374.382002:1.979167 375.159767:0.084036 375.198578:3.572154 375.235608:3.388527 375.261937:0.258400 375.303676:0.516986 375.338214:4.021840 375.364802:1.170602 375.804447:0.083088 376.244522:0.069059 376.319941:1.031709 376.396360:0.159614 377.141860:0.490006 377.178011:3.556769 377.213647:0.114238 385.855910:0.041967 389.081378:0.040054 392.042525:0.103094 397.407823:0.063920
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004776,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,65,50.107105:0.064235 50.639921:0.043468 50.886375:0.034485 51.476109:0.097481 51.489866:0.059897 51.879016:0.086142 51.940803:0.329596 52.442068:0.034813 52.593099:0.073970 52.647162:0.076078 53.003051:0.970601 53.039433:3.136410 54.352302:0.047402 54.424262:0.107855 54.539983:0.084643 55.018657:5.635003 55.055050:10.626248 55.114369:0.043248 55.585527:0.035095 56.048844:0.171535 56.050296:26.400958 56.058451:0.182071 56.199060:0.035306 56.965600:3.982488 57.034339:0.624533 57.047309:0.092075 57.053575:0.044097 57.069170:0.220560 57.070694:29.020606 58.065946:13.631402 58.072611:0.077059 58.074074:1.176300 58.152023:0.068252 58.212793:0.088172 58.574849:0.089869 59.049939:1.849183 59.309041:0.054697 60.045194:4.586022 60.227966:0.071138 60.605376:0.036874 60.824739:0.044731 60.958538:0.255172 61.011422:0.606506 61.057034:0.080411 61.484776:0.094396 61.582407:0.102959 62.010712:0.063233 62.019215:0.337747 62.959839:0.032801 62.982508:0.664819 64.447003:0.082802 64.617901:0.083347 65.039322:0.356478 67.019342:0.109730 67.054986:8.122815 67.122285:0.032585 68.050253:0.566976 68.058354:0.087631 68.426446:0.114203 69.034237:1.157274 69.070636:7.314151 69.494597:0.090872 69.729985:0.079189 70.065880:3.432614 70.908775:0.091245 70.981257:0.056528 71.013518:0.352090 71.049897:0.487280 71.086257:9.054314 71.411635:0.036391 71.422906:0.041225 71.743251:0.104132 72.045145:0.266912 72.081457:0.333205 72.089674:0.166324 72.949979:0.056852 73.029097:0.699600 73.047550:0.720966 73.292570:0.061104 74.060726:13.764588 75.435765:0.034165 77.039389:0.418911 77.393487:0.039780 78.856770:0.033291 79.021756:0.278541 79.054853:9.309624 80.050191:0.044548 80.058256:0.120552 81.034104:2.910858 81.070513:12.582875 81.279070:0.070423 82.000826:0.104886 82.065702:0.167663 82.302186:0.050410 82.342645:0.102602 82.840744:0.043111 83.017203:0.076940 83.049754:0.583089 83.086146:2.913860 83.088742:0.084782 84.081333:0.428764 84.089080:0.034429 84.739827:0.072903 85.029053:1.229585 85.040259:0.799925 85.075014:0.094450 85.101809:2.033460 86.060630:0.845790 86.097018:10.915314 86.357933:0.116214 86.471183:0.082543 87.044667:0.585963 87.100302:0.052360 87.571921:0.075973 88.022085:0.124643 88.076290:100.000000 89.060244:0.754594 89.079617:3.822805 89.088817:0.040262 89.587812:0.045224 90.055355:0.057220 91.054794:26.181665 91.057920:5.918655 92.050183:0.067533 92.057955:1.819877 93.054840:0.117133 93.057795:0.097258 93.070411:23.150535 94.065382:0.251983 94.073765:0.763071 95.049675:13.226226 95.086039:7.678568 95.282945:0.094604 96.052982:0.058226 96.081362:0.105565 97.065380:1.443481 97.101703:0.102735 97.766144:0.035617 98.096981:0.101690 98.642180:0.039719 98.975761:0.182439 99.973375:0.096840 100.076292:0.089386 100.112557:0.839466 100.837582:0.045170 101.063607:0.074803 101.243806:0.084824 102.735449:0.036108 103.054710:10.053871 104.057958:0.263321 104.070990:0.046355 104.523433:0.138393 104.592292:0.041954 104.992673:0.115865 105.033953:0.749483 105.045163:4.274373 105.070315:9.379329 105.581360:0.080068 106.065514:3.173574 106.408903:0.057187 107.049601:1.544429 107.073535:1.344389 107.085950:7.192163 107.979649:0.039645 108.039585:0.078990 108.081176:0.170558 109.065192:1.375778 109.101562:2.529244 110.096864:0.159516 111.044234:0.069610 111.080815:0.297144 112.306705:0.128097 112.492780:0.106024 113.059986:0.082547 113.649494:0.150999 115.054755:0.107219 115.358591:0.074901 115.684082:0.118492 116.024159:0.050739 116.986106:0.432004 117.070091:0.487551 117.331467:0.054160 118.065538:0.276763 118.086566:12.906647 118.431477:0.035296 119.049583:0.647932 119.085790:4.619037 120.081108:3.221904 120.088975:0.046239 120.093627:0.077999 121.065073:52.998538 121.088816:0.340298 121.101433:1.100484 121.223010:0.034863 122.068396:3.871124 122.081748:0.121046 123.044350:0.085790 125.096249:0.086017 126.892219:0.041958 128.031146:0.087200 129.152359:0.114438 131.049257:3.219518 131.086404:0.097768 132.052682:0.090195 132.065990:0.041926 133.065060:0.831376 133.088903:0.073349 133.101330:0.539946 133.754019:0.041505 134.059881:0.040163 134.096670:0.748174 134.292256:0.035004 134.979084:0.133680 134.996643:0.522957 135.044144:0.614519 135.068520:0.057146 135.116980:1.789713 135.516069:0.037591 136.974798:0.059750 137.059887:1.150527 138.971572:0.041321 139.858226:0.045804 140.363956:0.092193 141.961221:0.036253 143.819371:0.090204 145.102100:0.081422 146.048955:0.209433 147.044115:0.153321 147.724332:0.095979 148.112074:0.196954 148.486910:0.074812 149.059864:12.401276 149.219329:0.140885 150.063283:0.310541 150.573119:0.083737 151.039391:0.296359 151.494145:0.082227 152.989479:0.801819 153.252977:0.043518 154.086679:0.057786 154.985123:0.197987 156.982267:0.696017 158.696174:0.036163 159.043962:0.489087 159.079915:0.099933 162.868347:0.034959 163.038521:0.041574 163.980054:0.073449 164.920884:0.063721 167.070450:0.397919 167.123761:0.037108 172.111583:0.046572 172.953555:0.048648 173.950990:0.075953 177.054668:1.837137 179.176000:0.104557 179.326200:0.109174 180.591227:0.035348 181.514931:0.126862 182.393570:0.095687 183.949413:0.038287 184.082447:0.075530 187.142598:0.097141 189.278693:0.085182 194.373053:0.141204 195.378932:0.042163 196.630998:0.073115 199.933716:0.047892 200.144312:0.036756 201.513382:0.103052 204.164504:0.039846 204.175560:0.047216 207.514632:0.038726 210.216128:0.043433 210.645681:0.046216 215.976539:0.102884 217.790878:0.035783 218.190347:0.956348 219.111010:0.086794 220.130396:0.456569 220.142757:0.737290 220.153435:0.327723 220.179126:0.038930 220.290639:0.137594 228.696724:0.032605 230.768097:0.039083 230.932893:0.061338 232.903309:0.044608 234.436389:0.033990 237.532853:0.034801 240.403597:0.039667 241.517593:0.087591 246.220558:0.111026 250.973870:0.036304 252.425412:0.037332 255.232286:0.048464 262.895249:0.125241 265.459870:0.091415 268.874820:0.045032 270.518105:0.081437 272.944054:0.039101 276.950206:0.128149 277.477798:0.036261 277.718271:0.033647 282.872813:0.039442 288.157467:0.047552 289.097085:0.040267 290.635303:0.050215 293.508263:0.044021 294.934488:0.082759 302.817957:0.038128 310.844153:0.044783 312.837770:0.157940 324.367972:0.080561 326.341728:1.365402 330.315460:0.206029 331.634213:0.107445 333.358379:0.062503 339.135805:0.050234 339.529922:0.083018 343.010329:0.033908 344.827214:0.108021 348.285540:0.108812 352.142060:0.092315 357.214995:1.137839 358.310434:1.883659 374.377843:0.696365 381.368741:0.044628 382.037547:0.114990 390.150590:0.049971
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004762,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,35,51.074606:0.009458 51.895476:0.010647 52.156826:0.010800 52.227210:0.014513 52.518258:0.012664 53.700051:0.010316 55.017563:0.010986 55.062836:0.009675 56.320896:0.010372 56.597664:0.013782 56.898988:0.014535 57.033316:0.021992 57.083514:0.014822 57.295107:0.009597 58.004679:0.048705 58.008806:0.012811 58.135154:0.014196 58.201874:0.009275 58.647147:0.010009 59.012435:20.649677 59.438049:0.009570 59.513855:0.009850 60.015801:0.275429 60.433185:0.009761 60.890818:0.010783 61.986931:0.033048 62.425096:0.010912 62.575951:0.011501 62.685532:0.010315 62.775492:0.009576 63.428345:0.009628 63.611443:0.017987 63.708300:0.013616 64.084456:0.011416 64.704858:0.010923 64.707795:0.011726 64.971994:0.010499 64.977971:0.010308 65.038300:0.061666 65.547459:0.009188 67.130687:0.011849 68.583664:0.011407 68.817334:0.010860 68.960544:0.014207 69.033203:0.575771 69.434833:0.009838 69.674429:0.009478 69.776222:0.013120 70.133197:0.012070 70.945471:0.010153 71.012476:11.643786 71.178997:0.010192 71.259964:0.012321 71.883214:0.011347 72.015822:0.209337 72.742208:0.013106 72.991878:0.012206 73.028077:0.280713 74.420654:0.010315 74.465936:0.010867 75.241501:0.013127 75.496250:0.010300 75.885595:0.016240 76.192464:0.011436 76.655828:0.010077 77.396248:0.011153 79.444776:0.013944 83.012499:0.264654 84.236714:0.010992 84.990158:0.011258 85.028164:1.717859 86.061886:0.010107 87.007412:5.796845 87.010236:0.032398 88.003017:0.011183 88.010632:0.026702 88.383423:0.010998 89.023074:10.799927 90.026426:0.199682 90.335362:0.010439 91.823294:0.010200 92.242081:0.010635 93.018299:0.012765 93.033267:7.370797 93.100289:0.011215 93.448855:0.014396 94.036544:0.277722 94.133522:0.011340 95.012480:0.676681 95.048962:0.033133 95.211174:0.011464 95.461097:0.009235 96.043677:0.011315 96.348402:0.010562 96.723294:0.010684 97.028064:0.073945 99.007411:0.019875 100.337166:0.011172 101.023118:6.603259 102.026497:0.110073 103.054014:0.022391 103.289620:0.036369 105.033231:1.096781 105.069741:0.026296 106.041051:0.062636 106.328152:0.011638 107.048983:0.450833 108.190991:0.012489 108.957749:0.010878 108.974361:0.010060 110.036224:0.011331 110.699456:0.010431 111.043923:0.054135 113.023202:5.006031 113.027468:0.020031 113.538405:0.010959 113.896460:0.010272 114.026577:0.102835 114.475551:0.011952 114.968314:0.009967 119.033766:3.689047 119.038271:0.037902 119.048999:3.167669 120.036946:0.026326 120.052362:0.107160 121.027995:0.023626 121.060262:0.033878 121.064694:2.730773 121.600250:0.011544 122.067998:0.066980 123.035472:0.033856 123.043938:100.000000 124.047275:6.472225 125.023783:0.016187 125.092521:0.011689 125.215024:0.010666 131.033837:0.098858 131.049041:1.472901 131.772473:0.021591 132.052435:0.029063 133.235925:0.010287 134.036189:0.338110 134.083481:0.013602 134.136502:0.011850 134.695144:0.010417 134.818590:0.010596 135.574785:0.011276 136.591437:0.015262 137.059655:0.468819 137.399888:0.012556 137.599132:0.010548 138.098185:0.012700 138.466965:0.012080 138.617626:0.010894 139.562568:0.010687 143.033933:0.198320 143.044153:0.014582 144.773478:0.015691 145.878243:0.012334 146.002640:0.010724 147.044050:1.529022 149.059669:71.124840 150.063031:6.011095 152.047049:0.010920 154.936375:0.010903 155.219158:0.009317 162.025743:0.010356 164.714040:0.010117 164.879802:0.010249 166.682579:0.011791 167.031988:0.010638 167.070358:5.596844 168.073701:0.381472 168.316358:0.011049 168.647509:0.010988 179.033969:0.054490 179.055359:0.023364 184.327321:0.011460 189.206829:0.011204 193.050015:3.625261 194.053150:0.175260 197.199706:0.010767 200.781512:0.015526 201.016162:0.125765 201.785128:0.011000 209.190482:0.010635 211.060645:3.587328 212.063889:0.248125 212.307448:0.015061 212.324362:0.010637 214.392435:0.317589 214.402710:0.537360 214.417668:0.186573 215.340703:0.012302 217.128068:0.011449 218.348615:0.012029 219.965692:0.012601 220.117909:0.012837 230.797794:0.011348 234.710054:0.013245 236.888704:0.011502 244.044324:0.014033 246.706780:0.011805 248.841098:0.012403 252.378148:0.013421 259.159589:0.010331 261.498043:0.013850 262.867596:0.012944 266.363201:0.012244 267.326145:0.011116 270.656396:0.012044 280.263560:0.012777 287.630762:0.013618 289.972477:0.010972 294.563599:0.011678 297.275755:0.010403 297.896007:0.014409 302.457545:0.012355 303.281751:0.011923 304.128254:0.012986 306.594369:0.011683 311.697968:0.012607 314.372072:0.013453 330.791835:0.015076 332.363093:0.015085 345.878343:0.012475 352.017000:0.011360 353.457427:0.011224 358.385473:0.014584 375.070363:0.062239 378.005262:0.011481 391.924502:0.015208
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004763,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,45,50.122187:0.036305 50.278440:0.029221 50.455758:0.040535 50.568866:0.033625 50.681621:0.035863 50.888819:0.030336 51.130660:0.032395 51.807863:0.032816 52.253605:0.032137 52.291936:0.034361 52.458356:0.039590 52.500404:0.029790 54.099022:0.035892 54.170239:0.032578 55.017624:0.028432 56.055265:0.035317 56.701779:0.030931 56.872957:0.034009 56.997965:0.029168 57.033158:0.140382 57.947610:0.033302 58.004623:0.072983 58.119516:0.034316 58.331253:0.036432 59.004899:0.036044 59.012453:38.847282 59.229635:0.038816 59.973177:0.029693 60.015828:0.357189 60.361629:0.029317 60.618219:0.030748 60.940100:0.034496 61.092593:0.042127 61.237800:0.039854 62.450684:0.031530 64.207304:0.039277 64.586025:0.037252 64.886545:0.034450 65.856522:0.030686 65.927159:0.030204 65.943563:0.034129 66.157479:0.034280 67.826626:0.034399 67.842257:0.035410 68.263118:0.036265 68.308993:0.029686 68.472439:0.041470 69.033146:1.314281 69.259411:0.045612 70.669692:0.035205 70.937124:0.044139 70.988160:0.035854 71.012469:19.040690 71.014683:0.052485 71.015939:0.046168 72.015647:0.099061 72.385746:0.041724 72.536385:0.047195 72.583613:0.039838 72.783438:0.032644 72.991668:0.132388 73.028112:0.212232 73.509798:0.050228 74.801259:0.033953 75.642647:0.033586 76.071473:0.046844 76.199888:0.048630 77.216990:0.041289 79.729533:0.034675 81.332816:0.034835 81.372315:0.043612 83.012495:0.164308 83.375875:0.031804 83.513444:0.032961 84.184868:0.034162 84.610293:0.034990 85.028149:3.995448 85.277379:0.050442 87.007411:5.930172 88.135976:0.047383 89.023090:10.748608 89.772691:0.032988 90.026449:0.041119 90.494074:0.031443 92.190699:0.038222 93.033317:13.228619 93.469588:0.047622 93.758611:0.047823 94.036596:0.426817 94.200849:0.031283 95.012560:1.067943 95.048770:0.264389 95.338506:0.030020 100.199817:0.032275 101.023129:6.345911 101.853398:0.039094 101.890690:0.033491 102.026488:0.037458 103.054136:0.046380 104.527480:0.063761 105.033319:4.674752 105.069790:0.094517 106.036522:0.059555 106.041074:0.550091 107.048941:0.996423 109.564209:0.038629 109.973629:0.033861 110.615223:0.046582 111.043567:0.071733 112.297608:0.033614 113.023168:5.729203 114.499691:0.042086 116.331520:0.046585 116.650798:0.039550 118.193461:0.064141 119.033829:2.253885 119.048970:5.243222 119.119524:0.037624 119.536400:0.042018 119.551000:0.047099 121.028336:0.085137 121.064683:7.545628 122.068175:0.081572 123.017078:0.076764 123.020748:0.060674 123.043938:100.000000 123.069287:0.272061 124.047295:6.340912 125.374509:0.052931 126.287968:0.036938 126.560301:0.032525 130.930973:0.032394 131.049024:2.744610 131.068095:0.031564 131.888533:0.042545 132.299477:0.051144 133.787451:0.033193 134.036105:1.385979 137.059707:0.280935 137.438693:0.043901 142.363024:0.045369 146.086559:0.042082 147.044056:2.870222 148.374372:0.034366 149.059665:58.228646 149.092899:0.070328 149.901721:0.065965 150.063035:4.727426 154.083563:0.029892 154.127263:0.036610 154.471088:0.038140 155.785476:0.034657 156.413892:0.036232 157.065639:0.041770 157.255535:0.034092 160.832549:0.043274 161.024360:0.037826 162.359551:0.035041 162.374125:0.039376 167.070479:0.891955 179.035001:0.044457 180.420252:0.055024 182.317312:0.050022 183.708312:0.052181 193.049915:0.794490 193.556975:0.056848 193.789326:0.038227 195.540324:0.046654 201.016922:0.097279 202.945223:0.034240 207.623556:0.038536 207.775689:0.037520 209.367382:0.036469 211.060977:0.047391 214.394599:1.534538 214.403850:1.312906 220.600220:0.038999 236.483508:0.044671 242.186537:0.046365 243.238730:0.033165 245.172681:0.032708 265.223880:0.041222 268.465153:0.035836 278.104327:0.061854 278.639485:0.042026 281.219189:0.035562 286.002739:0.042185 289.186436:0.037636 305.471374:0.040147 307.809371:0.035161 312.390469:0.044219 328.311529:0.052733 335.502053:0.035152 335.746796:0.038993 340.289035:0.043510 340.580413:0.039221 344.344488:0.070014 350.325292:0.055492 354.294425:0.042826 361.752860:0.058473 363.214356:0.041206 366.257137:0.049226 368.407559:0.038002 384.917479:0.059922 385.132448:0.036625 391.100791:0.030696 396.483349:0.047734 399.539474:0.039742
VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004764,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,65,50.382877:0.075648 50.664436:0.059475 51.017254:0.100633 51.074192:0.056227 51.076215:0.091922 51.084250:0.058502 51.241764:0.064364 51.818112:0.092468 52.513878:0.063375 53.015846:0.055627 53.279305:0.093520 53.826575:0.082594 53.938889:0.071482 54.435141:0.059724 54.970785:0.062283 55.017595:1.886652 56.019454:0.057129 56.655337:0.060084 56.997009:0.092287 57.033209:1.560098 57.548792:0.070026 58.004664:0.807350 59.003892:0.462066 59.012439:100.000000 59.020517:0.090460 59.020788:0.090748 60.015803:1.265497 60.100071:0.062446 60.329952:0.066821 61.301213:0.059853 61.424081:0.073718 61.997973:0.071858 62.167361:0.057763 62.339622:0.083741 62.352176:0.060684 62.980798:0.056269 65.038293:0.842026 67.017489:0.155914 68.775692:0.093994 68.996801:0.137616 69.033196:3.796447 69.212037:0.061632 69.388323:0.085847 69.529469:0.068392 70.077398:0.072793 70.796430:0.096213 71.012484:35.538331 71.733436:0.076485 72.015795:0.166226 72.746104:0.061675 72.991766:0.917358 73.028027:0.091038 73.316544:0.115599 73.733443:0.063141 74.595102:0.085579 75.125067:0.062036 76.366898:0.067015 76.449610:0.070648 77.090414:0.093661 77.097312:0.087881 78.509834:0.071298 79.216751:0.063509 79.663002:0.075144 80.736517:0.076342 81.033232:0.422182 81.440244:0.071677 82.033276:0.086865 82.535299:0.103168 83.012504:0.658373 83.576802:0.062015 83.992020:0.058411 84.794403:0.082507 84.981742:0.073504 85.028155:11.018029 85.137676:0.078197 87.007412:4.585635 87.624297:0.078367 88.933845:0.065680 89.023055:4.068827 89.327307:0.067637 91.053925:1.617094 92.726044:0.072278 93.033241:19.186839 94.036618:0.292611 94.304965:0.076669 94.800882:0.075726 95.012492:1.621597 95.048896:4.658301 95.246153:0.098391 95.309415:0.072967 96.643034:0.079477 97.083767:0.073600 98.038177:0.087455 100.458415:0.069785 101.023160:2.536383 102.041855:0.080679 102.135271:0.059479 103.054045:0.995660 103.406724:0.065939 103.767282:0.069350 104.146595:0.068881 104.692730:0.063180 105.033287:29.644198 105.481010:0.086534 106.036974:1.493016 106.041098:7.809106 106.380032:0.054437 107.044899:0.080203 107.049025:2.211638 108.179102:0.077733 112.619777:0.068766 113.023228:2.617101 113.562892:0.078572 117.033417:0.143853 117.038226:0.060915 117.465475:0.073751 118.050187:0.072040 118.119662:0.069332 118.235551:0.067216 118.755031:0.063922 119.048993:8.610699 119.092219:0.076381 119.480051:0.076838 120.052443:0.158202 120.056754:0.105181 121.028266:0.589809 121.060203:0.256754 121.064614:14.531460 123.043922:82.916644 123.381901:0.067897 124.047310:4.712173 124.267202:0.065131 125.877619:0.082555 125.893914:0.065222 129.689470:0.065464 130.041443:0.093691 130.447374:0.068501 131.049101:3.791284 133.380528:0.063477 134.036207:5.685215 136.826693:0.078397 137.060125:0.074535 137.458215:0.078606 137.860189:0.099861 139.419312:0.077249 142.432464:0.091495 145.176629:0.061644 145.328674:0.065776 147.044135:5.373223 148.744721:0.078714 149.059742:15.221831 150.063313:0.470887 150.855138:0.103620 152.141563:0.067932 154.307439:0.072056 155.759721:0.102470 163.229184:0.069188 168.601890:0.072871 169.272550:0.069886 170.559499:0.094739 173.460793:0.078249 173.577693:0.069842 173.937552:0.113175 180.804530:0.080668 182.321469:0.075746 183.133770:0.061869 192.758191:0.072860 193.190121:0.069874 193.362434:0.063295 200.077078:0.099654 209.515646:0.075767 209.828452:0.067376 210.415611:0.095933 212.574006:0.069821 214.113648:0.074199 215.908418:0.102847 216.342155:0.073983 220.154477:0.697634 220.161182:0.637251 227.283305:0.078774 239.422894:0.064648 243.024946:0.078424 245.038721:0.070421 246.258437:0.076263 253.507737:0.093985 254.751694:0.111456 256.004143:0.076554 259.294233:0.098076 263.301438:0.090195 267.655324:0.101091 270.572532:0.063044 274.405259:0.079743 280.477832:0.098606 286.351329:0.071642 289.094182:0.075291 293.528610:0.065542 299.888372:0.066911 304.589961:0.071296 311.609540:0.073826 313.747077:0.088223 319.312188:0.075407 328.437116:0.113236 344.593804:0.104622 350.476119:0.073405 356.618234:0.073521 360.769472:0.082704 380.890223:0.089489 387.964856:0.088053
EMBL-MCF_spec3xxxxx_2,EMBL-MCF_spec352816,Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5027348542:0.000000 49.5030652471:0.000000 49.5033956433:0.000000 69.0661532193:0.000000 69.0666977007:0.000000 69.0672421886:0.000000 69.070509251:3.511034 69.073736769:0.000000 69.0742813405:0.000000 69.0748259186:0.000000 69.7600643551:0.000000 69.7606170632:0.000000 69.7611697779:0.000000 69.7633807021:0.416581 69.7654686947:0.000000 69.7660214685:0.000000 69.7665742488:0.000000 83.5471621311:0.000000 83.5478865393:0.000000 83.5486109569:0.000000 83.5515087214:0.279939 83.5543899269:0.000000 83.5551144293:0.000000 83.5558389411:0.000000 85.4202209311:0.000000 85.4209698363:0.000000 85.4217187514:0.000000 85.4247145101:0.316370 85.427712859:0.000000 85.4284618628:0.000000 85.4292108763:0.000000 86.0876346919:0.000000 86.0883923913:0.000000 86.0891501006:0.000000 86.0967277447:100.000000 86.1046454547:0.000000 86.1054033842:0.000000 86.1061613237:0.000000 132.071960554:0.000000 132.073400355:0.000000 132.07484018:0.000000 132.080599715:0.475464 132.087760911:0.000000 132.089200971:0.000000 132.090641055:0.000000 132.092081163:0.000000 132.093521294:0.000000 132.102162574:3.702348 132.110804702:0.000000 132.11224514:0.000000 132.1136856:0.000000 156.560810186:0.000000 156.562668465:0.000000 156.564526776:0.000000
EMBL-MCF_spec3xxxxx_2,EMBL-MCF_spec370588,Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",M-H,Thermo Q-Exactive Plus,30,50.9206542969:30.130281 58.476108551:32.731387 68.5766983032:100.000000 92.2673339844:33.247474 108.336677551:38.598745 130.086013794:84.103077
EMBL-MCF_specxxxxxx_35,EMBL-MCF_spec111716,L-NORVALINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,55.0550384521:0.200344 58.0659370422:0.711922 59.0737419128:0.907712 68.9905319214:0.080965 70.8802032471:0.079949 71.2894821167:0.087851 72.0814666748:100.000000 72.1021118164:0.139518 73.0846939087:0.613574 73.5116500854:0.134877 73.5134429932:0.125178 73.8740234375:0.088960 83.6382751465:0.083115 101.192054749:0.090547 102.808166504:0.080092 117.665512085:0.079830 117.968475342:0.082137 118.012420654:0.114176 118.086296082:22.809961 118.223907471:0.080848 118.244796753:0.070198 119.089653015:0.097186
EMBL-MCF_specxxxxxx_35,EMBL-MCF_spec41318,L-NORVALINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,60.5583457947:0.049289 60.9735183716:0.199877 68.0491256714:0.062995 69.7860031128:0.052592 73.0283279419:0.048780 99.0434112549:0.067751 99.9244232178:12.834618 100.924598694:1.268180 103.41759491:0.046381 116.070457458:17.752004 116.927276611:100.000000 116.999710083:0.626181 117.066963196:0.213749 117.073829651:4.070429 117.927360535:9.140404 118.028182983:0.064212 118.039710999:0.583021 118.075012207:0.112961 124.713096619:0.049406 136.028717041:0.053045
UA005501_1,UA005501,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Q Exactive Plus Orbitrap Thermo Scientific,50,79.0542:1.317033 91.0542:1.075051 93.0698:2.742842 103.0542:11.895305 107.0491:1.907379 120.0807:100.000000 131.0491:2.324163 166.0862:3.629706
UA005501_1,EMBL-MCF_spec98214,L-PHENYLALANINE,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,35,51.0238380432:0.039736 72.9652786255:0.054871 77.0391693115:0.155904 79.0547409058:0.043520 84.0390090942:0.026635 91.0545578003:0.159647 93.0703125:0.227183 95.8100814819:0.027879 99.9716033936:0.028882 103.054481506:1.472714 104.057693481:0.036200 107.049377441:1.373543 107.053077698:0.044654 120.036750793:0.169659 120.080871582:100.000000 120.12285614:0.070841 121.065002441:0.043115 121.077857971:0.066651 121.084091187:1.610686 131.049026489:4.111665 132.052047729:0.037719 136.572540283:0.136710 141.670318604:0.032782 145.085647583:0.285550 146.083633423:0.065738 149.059494019:1.583355 154.775283813:0.031657 163.397628784:0.030421 166.086013794:5.646643 167.089675903:0.142756 188.372039795:0.029530
UA005501_1,EMBL-MCF_spec352576,L-PHENYLALANINE,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028156518:0.000000 49.5031460446:0.000000 49.5034764407:0.000000 55.0977961615:0.000000 55.0981841211:0.000000 55.0985720849:0.000000 55.1001239809:0.088880 55.1016598218:0.000000 55.1020478225:0.000000 55.1024358272:0.000000 56.9046972562:0.000000 56.9051044559:0.000000 56.9055116599:0.000000 56.9071405199:0.085620 56.9086663113:0.000000 56.9090735547:0.000000 56.9094808025:0.000000 68.4640712785:0.000000 68.4646086561:0.000000 68.4651460401:0.000000 68.4672956393:0.078443 68.4694431651:0.000000 68.469980606:0.000000 68.4705180533:0.000000 68.707069952:0.000000 68.7076101932:0.000000 68.7081504407:0.000000 68.7108517739:0.204336 68.7132827677:0.000000 68.7138230854:0.000000 68.7143634094:0.000000 99.0190132976:0.000000 99.0199479799:0.000000 99.0208826754:0.000000 99.0246215898:0.097624 99.0281301115:0.000000 99.0290649261:0.000000 99.029999754:0.000000 103.046444206:0.000000 103.047436492:0.000000 103.048428793:0.000000 103.054382897:1.106948 103.060501389:0.000000 103.061493876:0.000000 103.062486377:0.000000 107.040894305:0.000000 107.041944841:0.000000 107.042995392:0.000000 107.049299024:1.043117 107.055528302:0.000000 107.056579055:0.000000 107.057629822:0.000000 114.887267569:0.000000 114.888435707:0.000000 114.889603863:0.000000 114.894276666:0.078671 114.89890366:0.000000 114.900071977:0.000000 114.901240311:0.000000 120.05111333:0.000000 120.052361104:0.000000 120.053608897:0.000000 120.054856709:0.000000 120.056104541:0.000000 120.057352393:0.000000 120.058600263:0.000000 120.059848154:0.000000 120.061096063:0.000000 120.06234395:0.000000 120.063591899:0.000000 120.064839867:0.000000 120.066087854:0.000000 120.067261765:0.000000 120.068509791:0.000000 120.080991126:100.000000 120.090782255:0.000000 120.092030652:0.000000 120.093279067:0.000000 120.094527502:0.000000 131.036924755:0.000000 131.038347667:0.000000 131.039770602:0.000000 131.049731797:3.815508 131.061151003:0.000000 131.062574309:0.000000 131.063997638:0.000000 149.045289906:0.000000 149.047015999:0.000000 149.048742122:0.000000 149.05909949:2.014307 149.071329909:0.118581 149.076531485:0.000000 149.078258118:0.000000 149.079984781:0.000000 157.693065994:0.000000 157.694944466:0.000000 157.696822972:0.000000 157.704337332:0.082908 157.711839473:0.000000 157.713718281:0.000000 157.715597123:0.000000 159.458460045:0.000000 159.46037015:0.000000 159.46228029:0.000000 159.469921192:0.091229 159.477527333:0.000000 159.479437782:0.000000 159.481348265:0.000000 166.063202505:0.000000 166.065232505:0.000000 166.067262543:0.000000 166.085534558:7.523206 166.105840333:0.000000 166.107871116:0.000000 166.109901935:0.000000 186.864595035:0.000000 186.867018163:0.000000 186.869441338:0.000000
UA005601_1,UA005601,L-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Q Exactive Plus Orbitrap Thermo Scientific,50,91.0542:49.584656 95.0491:19.730330 103.0542:1.519011 107.0491:2.029038 109.0648:1.705763 118.0651:1.922050 119.0492:43.265230 123.0441:49.311460 136.0757:100.000000 147.0441:16.628557 165.0546:38.164705 182.0812:4.992324
UA005601_1,EMBL-MCF_spec103377,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,35,50.0159416199:0.062644 56.3880615234:0.047060 56.8145179749:0.048310 63.023563385:0.058105 65.0391693115:0.095445 65.8595046997:0.045210 66.5928421021:0.048111 69.3042984009:0.049657 69.3280715942:0.042891 72.7121963501:0.157560 72.807510376:0.049529 77.0391387939:0.108735 82.4976959229:0.043491 91.0545883179:2.373423 93.0701751709:0.183811 94.0416183472:0.052169 95.0495147705:0.856952 96.7117996216:0.048573 96.7973175049:0.046392 97.0764923096:0.048461 97.4535827637:0.047649 103.054481506:0.305589 107.049308777:0.288024 109.064903259:0.065579 111.091827393:0.060622 111.283561707:0.049872 111.67036438:0.043622 116.052963257:0.050344 118.065132141:0.106931 118.880149841:0.046184 119.049224854:15.181903 121.064880371:0.859689 123.044136047:33.113878 136.021102905:0.048185 136.075668335:100.000000 136.127990723:0.091328 137.059555054:0.401524 137.078872681:0.241217 143.745101929:0.053575 147.04385376:18.081657 158.768280029:0.045529 164.06968689:0.046889 165.054534912:48.138313 166.057937622:0.104477 181.144622803:0.087127 182.008789062:0.506035 182.080978394:4.976716 182.128479004:0.243775 182.138366699:0.046110 182.147781372:0.071834 182.165054321:0.110395 182.190200806:0.177788
UA005601_1,EMBL-MCF_spec353490,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028380308:0.000000 49.5031684236:0.000000 49.5034988198:0.000000 52.8104823109:0.000000 52.8108463645:0.000000 52.8112104219:0.000000 52.8126666891:0.164166 52.8140611539:0.000000 52.8144252451:0.000000 52.8147893402:0.000000 59.7438657956:0.000000 59.7443038473:0.000000 59.7447419037:0.000000 59.7464941777:0.193059 59.7481678234:0.000000 59.7486059232:0.000000 59.7490440279:0.000000 68.5646728642:0.000000 68.5652114267:0.000000 68.5657499955:0.000000 68.5679043345:0.167506 68.570044348:0.000000 68.570582974:0.000000 68.5711216063:0.000000 70.1814514058:0.000000 70.1820091294:0.000000 70.1825668597:0.000000 70.1847978474:0.222200 70.1870209949:0.000000 70.187578785:0.000000 70.1881365818:0.000000 71.0721464945:0.000000 71.0727148692:0.000000 71.0732832506:0.000000 71.0755568448:0.177530 71.0778290967:0.000000 71.0783975395:0.000000 71.0789659892:0.000000 71.2349784892:0.000000 71.2355488183:0.000000 71.2361191542:0.000000 71.2384005665:0.171234 71.2405581097:0.000000 71.2411285073:0.000000 71.2416989118:0.000000 85.1281404058:0.000000 85.1288854732:0.000000 85.1296305504:0.000000 85.132610957:0.169182 85.1355480087:0.000000 85.1362931739:0.000000 85.1370383489:0.000000 90.0032390492:0.000000 90.004049027:0.000000 90.0048590158:0.000000 90.0080990803:0.193928 90.0113299824:0.000000 90.0121400697:0.000000 90.0129501678:0.000000 91.049020602:0.000000 91.049844738:0.000000 91.0506688852:0.000000 91.0547897889:1.186127 91.0595611972:0.000000 91.0603854787:0.000000 91.0612097713:0.000000 110.549550797:0.000000 110.550653407:0.000000 110.551756033:0.000000 110.556166703:0.172926 110.560502686:0.000000 110.561605461:0.000000 110.562708252:0.000000 119.038160674:0.000000 119.039392689:0.000000 119.040624722:0.000000 119.049249492:10.419577 119.057856353:0.000000 119.059088674:0.000000 119.060321013:0.000000 121.055579835:0.000000 121.056843302:0.000000 121.058106788:0.000000 121.064424516:0.398364 121.070686896:0.000000 121.0719506:0.000000 121.073214324:0.000000 123.030133706:0.000000 123.031428212:0.000000 123.032722738:0.000000 123.044374392:24.607669 123.054770876:0.000000 123.05606577:0.000000 123.057360684:0.000000 123.058655619:0.000000 123.059950574:0.000000 123.061197333:0.000000 123.062492329:0.000000 123.063787345:0.000000 123.065082382:0.000000 128.450798947:0.000000 128.452179941:0.000000 128.453560957:0.000000 128.459085246:0.192534 128.464569167:0.000000 128.465950384:0.000000 128.467331623:0.000000 133.011335153:0.000000 133.012790343:0.000000 133.014245557:0.000000 133.02006665:0.200808 133.025861024:0.000000 133.027316453:0.000000 133.028771905:0.000000 136.045361141:0.000000 136.046866404:0.000000 136.048371692:0.000000 136.049877005:0.000000 136.051382342:0.000000 136.052887705:0.000000 136.054393093:0.000000 136.055898506:0.000000 136.057403943:0.000000 136.058936721:0.000000 136.060442208:0.000000 136.075498459:100.000000 136.090494714:0.000000 136.092000726:0.000000 136.093506764:0.000000 136.095012826:0.000000 147.02250335:0.000000 147.024194423:0.000000 147.025885525:0.000000 147.044489574:16.543804 147.056350492:0.438471 147.059799369:0.000000 147.061491084:0.000000 147.063182829:0.000000 147.064874602:0.000000 149.301227746:0.000000 149.302958284:0.000000 149.304688853:0.000000 149.311611428:0.192911 149.318625142:0.000000 149.320355982:0.000000 149.322086851:0.000000 165.028831811:0.000000 165.030842872:0.000000 165.03285397:0.000000 165.034865105:0.000000 165.054978476:58.558552 165.075124476:0.000000 165.077136383:0.000000 165.079148327:0.000000 182.0599193:0.000000 182.062249573:0.000000 182.064579891:0.000000 182.080893369:7.999275 182.097260499:0.000000 182.099591488:0.000000 182.101922522:0.000000 199.799443234:0.000000 199.802122258:0.000000 199.804801335:0.000000 199.815518182:0.193281 199.826235892:0.000000 199.828915454:0.000000 199.83159507:0.000000 207.067117186:0.000000 207.069943704:0.000000 207.07277028:0.000000
UA005601_1,EMBL-MCF_spec26382,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H2O+H,Thermo Q-Exactive Plus,35,53.3883934021:0.053113 63.8395233154:0.054732 72.0076522827:40.939884 72.1615142822:0.230738 73.0049667358:0.414689 73.0109939575:2.388747 74.0118484497:0.223747 76.9687805176:0.052531 77.0383453369:0.053984 77.9191894531:0.050423 91.0538864136:3.043348 91.3860321045:0.047777 91.464302063:0.051562 92.0572357178:0.742712 94.9790420532:0.093780 103.053726196:0.670345 104.05683136:0.068833 118.064804077:0.434472 119.048912048:0.289892 119.068183899:0.085804 120.052200317:0.063694 121.028717041:0.071509 135.044082642:0.194900 146.059906006:0.679046 147.044082642:100.000000 148.047424316:33.105708 149.008422852:2.296335 149.019577026:0.107051 149.049514771:1.230365 150.008102417:0.102248 150.030441284:0.062189 164.070800781:67.890157 165.039810181:0.709623 165.074279785:23.402788 166.013702393:0.085952 166.050231934:0.276182 166.06338501:0.091236 166.076507568:1.028492
UA005601_1,EMBL-MCF_spec28025,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H,Thermo Q-Exactive Plus,35,72.0076065063:22.592507 73.0110626221:0.236782 73.6257171631:0.168589 74.0232772827:3.455643 87.8173980713:0.098220 93.0331420898:18.042057 94.0365371704:0.457324 99.1219482422:0.103778 105.756858826:0.121495 106.041046143:3.311622 107.048866272:1.764853 108.02028656:0.225010 115.945259094:0.088496 119.048942566:36.584508 120.052253723:1.523670 121.027915955:0.101986 123.044197083:0.138062 134.059951782:1.367455 135.04284668:0.126427 136.05078125:0.096789 136.075698853:2.247470 137.034393311:2.870772 137.079025269:0.103649 162.05480957:1.605704 163.039138794:71.292073 164.042480469:3.519489 180.065856934:100.000000 180.988342285:0.535762 181.024642944:0.979383 181.069381714:5.133267
UA005601_1,EMBL-MCF_spec391818,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H,Thermo Q-Exactive Plus,30,50.539855957:0.574067 53.675239563:0.649962 54.2095108032:0.584542 67.4538497925:6.517080 72.0076065063:56.814136 74.0233612061:5.714672 93.0330963135:54.480161 102.704650879:0.663976 104.073410034:0.564185 106.040641785:1.115350 107.048873901:5.627796 117.033210754:0.978015 119.048843384:100.000000 123.043960571:0.763852 133.052062988:4.189594 134.059494019:1.375421 163.038757324:11.597886 169.129135132:0.599890 180.065368652:0.977715
EMBL-MCF_spec59716_1,EMBL-MCF_spec59716,NORLEUCINE,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",M-H,Thermo Q-Exactive Plus,35,60.9735603333:0.383644 71.0126419067:0.234627 72.8086853027:0.152682 73.027961731:0.760871 73.6070480347:0.172467 76.9685821533:1.059964 82.0646438599:0.286604 84.0805511475:0.297845 85.0280151367:1.347357 85.0643539429:0.362915 87.0437164307:0.353983 94.9791183472:1.550132 99.9244842529:0.350350 100.932189941:2.015473 101.932441711:0.178985 113.023178101:0.839195 113.059104919:0.289033 115.919395447:7.210033 115.9272995:0.336706 116.91934967:0.418483 130.086181641:100.000000 130.991149902:2.484785 131.069412231:0.796058 131.089660645:29.781817 132.010772705:2.116957 132.090988159:1.396211 143.074829102:0.180348
VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013240,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+H,Thermo Q Exactive HF,35,50.209323:0.043050 50.548028:0.023113 50.585514:0.026192 50.589054:0.035221 50.647990:0.018049 50.780409:0.042438 50.985023:0.036117 51.353707:0.035320 52.191926:0.029754 52.367934:0.037337 52.705454:0.045195 53.039294:0.144539 53.290011:0.046937 54.417845:0.051220 54.462961:0.024264 54.662637:0.039643 54.727333:0.021767 54.764819:0.033401 55.018594:0.584513 55.039934:0.052703 55.060775:0.045506 55.113495:0.048125 55.930477:0.042205 55.935102:0.105399 56.096403:0.052925 56.226241:0.022453 56.262325:0.041152 56.667358:0.020542 56.814737:0.045496 56.942655:0.039418 56.965536:0.644878 57.034232:1.150720 57.064333:0.021164 57.070610:0.421854 57.184658:0.047045 57.546707:0.021679 57.687383:0.018542 57.786324:0.041095 58.065833:0.056856 58.308281:0.048418 58.802600:0.048526 59.049839:0.579431 59.061078:0.214890 59.479797:0.040449 59.819226:0.032892 60.082894:0.045939 60.406957:0.047660 60.594457:0.044093 60.878613:0.033515 61.011377:60.104974 61.013199:0.852291 61.029123:3.093059 61.340843:0.035089 61.453665:0.029608 61.598010:0.019526 62.014736:0.639552 62.019185:15.506818 62.571963:0.047553 62.864023:0.036439 63.007137:2.853828 63.027011:6.058471 63.028570:0.036957 63.270407:0.052813 63.381799:0.029302 63.660075:0.039731 63.883250:0.045298 63.990031:0.039680 63.998420:2.694274 64.015064:0.184341 64.197214:0.021885 64.435183:0.042804 65.015444:0.048255 65.270391:0.048787 65.404588:0.023263 65.704106:0.038341 65.765155:0.020202 66.911795:0.018963 66.950886:0.039489 67.184480:0.044668 69.034168:6.044125 69.324467:0.055550 69.586630:0.051146 69.977372:0.042864 70.060399:0.048185 70.411338:0.051645 70.602644:0.074191 70.958421:0.051171 71.013154:0.053840 71.049766:0.780967 71.086114:0.164270 71.496473:0.028123 72.521760:0.019371 72.640916:0.046946 72.937832:1.590144 73.029021:1.723867 73.120210:0.038830 73.245278:0.058527 73.626161:0.042418 74.192935:0.036861 76.429289:0.028438 76.694828:0.046813 76.885424:0.018939 77.109810:0.027206 77.132197:0.040664 77.248015:0.045080 77.987881:0.023723 78.189642:0.042401 78.442414:0.043645 79.021816:87.990970 79.054765:0.204211 79.086475:0.022454 79.407708:0.040992 79.612192:0.019135 79.661011:0.037502 79.922216:0.024565 80.021215:0.279918 80.025135:1.126478 80.344114:0.037496 80.655104:0.025128 80.957685:0.049799 81.017545:3.228968 81.034047:2.954072 81.070471:0.248324 81.520760:0.042901 81.618033:0.039185 81.739875:0.020420 82.707408:0.035657 83.085766:0.024285 83.462079:0.047885 84.196507:0.046572 84.709390:0.035459 84.875373:0.043816 85.028982:26.834359 85.040306:0.048099 85.257053:0.029774 85.779838:0.031218 85.952790:0.026032 86.032253:0.571576 86.983242:0.019773 87.044556:1.746800 88.290250:0.047907 88.440193:0.051195 88.793837:0.044896 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